****************************************************************** *********** DALTON - An electronic structure program *********** ****************************************************************** This is output from DALTON (Release 2.0 rev. 0, Mar. 2005) Celestino Angeli, University of Ferrara, Italy Keld L. Bak, UNI-C, Denmark Vebjoern Bakken, University of Oslo, Norway Ove Christiansen, Aarhus University, Denmark Renzo Cimiraglia, University of Ferrara, Italy Sonia Coriani, University of Trieste, Italy Paal Dahle, University of Oslo, Norway Erik K. Dalskov, UNI-C, Denmark Thomas Enevoldsen, SDU - Odense University, Denmark Berta Fernandez, U. of Santiago de Compostela, Spain Christof Haettig, Forschungszentrum Karlsruhe, Germany Kasper Hald, Aarhus University, Denmark Asger Halkier, Aarhus University, Denmark Hanne Heiberg, University of Oslo, Norway Trygve Helgaker, University of Oslo, Norway Hinne Hettema, University of Auckland, New Zealand Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark Dan Jonsson, KTH Stockholm, Sweden Poul Joergensen, Aarhus University, Denmark Sheela Kirpekar, SDU - Odense University, Denmark Wim Klopper, University of Karlsruhe, Germany Rika Kobayashi, ANU Supercomputer Facility, Australia Jakob Kongsted, Aarhus University, Denmark Henrik Koch, University of Trondheim, Norway Andrea Ligabue, University of Modena, Italy Ola B. Lutnaes, University of Oslo, Norway Kurt V. Mikkelsen, University of Copenhagen, Denmark Patrick Norman, University of Linkoeping, Sweden Jeppe Olsen, Aarhus University, Denmark Anders Osted, Copenhagen University, Denmark Martin J. Packer, University of Sheffield, UK Thomas B. Pedersen, University of Lund, Sweden Zilvinas Rinkevicius, KTH Stockholm, Sweden Elias Rudberg, KTH Stockholm, Sweden Torgeir A. Ruden, University of Oslo, Norway Kenneth Ruud, University of Tromsoe, Norway Pawel Salek, KTH Stockholm, Sweden Alfredo Sanchez de Meras, University of Valencia, Spain Trond Saue, University of Strasbourg, France Stephan P. A. Sauer, University of Copenhagen, Denmark Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany K. O. Sylvester-Hvid, University of Copenhagen, Denmark Peter R. Taylor, University of Warwick, UK Olav Vahtras, KTH Stockholm, Sweden David J. Wilson, University of Oslo, Norway Hans Agren, KTH Stockholm, Sweden --------------------------------------------------------------------- NOTE: This is an experimental code for the evaluation of molecular properties using (MC)SCF and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://www.kjemi.uio.no/software/dalton" for further information. If results obtained with this code are published, an appropriate citation would be: "Dalton, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html" Date and time (Linux) : Wed Feb 21 10:28:49 2007 Host name : node30.cluster.unifr.ch <<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>> Default print level: 1 Geometry optimization Starting at iteration: 0 Maximum number of iterations: 666 Integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed Static molecular property section will be executed ******************************************************************** *********** Commencing geometry optimization using .WALK *********** ******************************************************************** @@>>>>>>>>>> Geometry walk iteration number: 0 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Basis set "aug-cc-pVDZ" from the basis set library will be used. Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/roa/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/ano-4" Used basis set file for basis set for elements with Z = 6 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/roa/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/ano-4" Used basis set file for basis set for elements with Z = 1 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/roa/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/ano-4" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894210 0.998847 -0.043981 -0.019239 IB 76.305773 0.045889 0.992461 0.113645 IC 85.544178 0.014096 -0.114397 0.993335 Rotational constants -------------------- A B C 18117.7027 6623.0769 5907.8130 MHz 0.604342 0.220922 0.197063 cm-1 Nuclear repulsion energy : 124.392930539158 Orbital exponents and contraction coefficients ---------------------------------------------- O001 1s 1 11720.000000 0.0007 -0.0002 0.0000 0.0000 gen. cont. 2 1759.000000 0.0055 -0.0013 0.0000 0.0000 3 400.800000 0.0278 -0.0063 0.0000 0.0000 4 113.700000 0.1048 -0.0257 0.0000 0.0000 5 37.030000 0.2831 -0.0709 0.0000 0.0000 6 13.270000 0.4487 -0.1654 0.0000 0.0000 7 5.025000 0.2710 -0.1170 0.0000 0.0000 8 1.013000 0.0155 0.5574 0.0000 0.0000 9 0.302300 -0.0026 0.5728 1.0000 0.0000 10 0.078960 0.0000 0.0000 0.0000 1.0000 O001 2px 11 17.700000 0.0430 0.0000 0.0000 gen. cont. 12 3.854000 0.2289 0.0000 0.0000 13 1.046000 0.5087 0.0000 0.0000 14 0.275300 0.4605 1.0000 0.0000 15 0.068560 0.0000 0.0000 1.0000 O001 2py 16 17.700000 0.0430 0.0000 0.0000 gen. cont. 17 3.854000 0.2289 0.0000 0.0000 18 1.046000 0.5087 0.0000 0.0000 19 0.275300 0.4605 1.0000 0.0000 20 0.068560 0.0000 0.0000 1.0000 O001 2pz 21 17.700000 0.0430 0.0000 0.0000 gen. cont. 22 3.854000 0.2289 0.0000 0.0000 23 1.046000 0.5087 0.0000 0.0000 24 0.275300 0.4605 1.0000 0.0000 25 0.068560 0.0000 0.0000 1.0000 O001 3d2- 26 1.185000 1.0000 0.0000 seg. cont. 27 0.332000 0.0000 1.0000 O001 3d1- 28 1.185000 1.0000 0.0000 seg. cont. 29 0.332000 0.0000 1.0000 O001 3d0 30 1.185000 1.0000 0.0000 seg. cont. 31 0.332000 0.0000 1.0000 O001 3d1+ 32 1.185000 1.0000 0.0000 seg. cont. 33 0.332000 0.0000 1.0000 O001 3d2+ 34 1.185000 1.0000 0.0000 seg. cont. 35 0.332000 0.0000 1.0000 C002 1s 36 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 37 1000.000000 0.0053 -0.0012 0.0000 0.0000 38 228.000000 0.0271 -0.0057 0.0000 0.0000 39 64.710000 0.1017 -0.0233 0.0000 0.0000 40 21.060000 0.2747 -0.0640 0.0000 0.0000 41 7.495000 0.4486 -0.1500 0.0000 0.0000 42 2.797000 0.2851 -0.1273 0.0000 0.0000 43 0.521500 0.0152 0.5445 0.0000 0.0000 44 0.159600 -0.0032 0.5805 1.0000 0.0000 45 0.046900 0.0000 0.0000 0.0000 1.0000 C002 2px 46 9.439000 0.0381 0.0000 0.0000 gen. cont. 47 2.002000 0.2095 0.0000 0.0000 48 0.545600 0.5086 0.0000 0.0000 49 0.151700 0.4688 1.0000 0.0000 50 0.040410 0.0000 0.0000 1.0000 C002 2py 51 9.439000 0.0381 0.0000 0.0000 gen. cont. 52 2.002000 0.2095 0.0000 0.0000 53 0.545600 0.5086 0.0000 0.0000 54 0.151700 0.4688 1.0000 0.0000 55 0.040410 0.0000 0.0000 1.0000 C002 2pz 56 9.439000 0.0381 0.0000 0.0000 gen. cont. 57 2.002000 0.2095 0.0000 0.0000 58 0.545600 0.5086 0.0000 0.0000 59 0.151700 0.4688 1.0000 0.0000 60 0.040410 0.0000 0.0000 1.0000 C002 3d2- 61 0.550000 1.0000 0.0000 seg. cont. 62 0.151000 0.0000 1.0000 C002 3d1- 63 0.550000 1.0000 0.0000 seg. cont. 64 0.151000 0.0000 1.0000 C002 3d0 65 0.550000 1.0000 0.0000 seg. cont. 66 0.151000 0.0000 1.0000 C002 3d1+ 67 0.550000 1.0000 0.0000 seg. cont. 68 0.151000 0.0000 1.0000 C002 3d2+ 69 0.550000 1.0000 0.0000 seg. cont. 70 0.151000 0.0000 1.0000 C003 1s 71 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 72 1000.000000 0.0053 -0.0012 0.0000 0.0000 73 228.000000 0.0271 -0.0057 0.0000 0.0000 74 64.710000 0.1017 -0.0233 0.0000 0.0000 75 21.060000 0.2747 -0.0640 0.0000 0.0000 76 7.495000 0.4486 -0.1500 0.0000 0.0000 77 2.797000 0.2851 -0.1273 0.0000 0.0000 78 0.521500 0.0152 0.5445 0.0000 0.0000 79 0.159600 -0.0032 0.5805 1.0000 0.0000 80 0.046900 0.0000 0.0000 0.0000 1.0000 C003 2px 81 9.439000 0.0381 0.0000 0.0000 gen. cont. 82 2.002000 0.2095 0.0000 0.0000 83 0.545600 0.5086 0.0000 0.0000 84 0.151700 0.4688 1.0000 0.0000 85 0.040410 0.0000 0.0000 1.0000 C003 2py 86 9.439000 0.0381 0.0000 0.0000 gen. cont. 87 2.002000 0.2095 0.0000 0.0000 88 0.545600 0.5086 0.0000 0.0000 89 0.151700 0.4688 1.0000 0.0000 90 0.040410 0.0000 0.0000 1.0000 C003 2pz 91 9.439000 0.0381 0.0000 0.0000 gen. cont. 92 2.002000 0.2095 0.0000 0.0000 93 0.545600 0.5086 0.0000 0.0000 94 0.151700 0.4688 1.0000 0.0000 95 0.040410 0.0000 0.0000 1.0000 C003 3d2- 96 0.550000 1.0000 0.0000 seg. cont. 97 0.151000 0.0000 1.0000 C003 3d1- 98 0.550000 1.0000 0.0000 seg. cont. 99 0.151000 0.0000 1.0000 C003 3d0 100 0.550000 1.0000 0.0000 seg. cont. 101 0.151000 0.0000 1.0000 C003 3d1+ 102 0.550000 1.0000 0.0000 seg. cont. 103 0.151000 0.0000 1.0000 C003 3d2+ 104 0.550000 1.0000 0.0000 seg. cont. 105 0.151000 0.0000 1.0000 C004 1s 106 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 107 1000.000000 0.0053 -0.0012 0.0000 0.0000 108 228.000000 0.0271 -0.0057 0.0000 0.0000 109 64.710000 0.1017 -0.0233 0.0000 0.0000 110 21.060000 0.2747 -0.0640 0.0000 0.0000 111 7.495000 0.4486 -0.1500 0.0000 0.0000 112 2.797000 0.2851 -0.1273 0.0000 0.0000 113 0.521500 0.0152 0.5445 0.0000 0.0000 114 0.159600 -0.0032 0.5805 1.0000 0.0000 115 0.046900 0.0000 0.0000 0.0000 1.0000 C004 2px 116 9.439000 0.0381 0.0000 0.0000 gen. cont. 117 2.002000 0.2095 0.0000 0.0000 118 0.545600 0.5086 0.0000 0.0000 119 0.151700 0.4688 1.0000 0.0000 120 0.040410 0.0000 0.0000 1.0000 C004 2py 121 9.439000 0.0381 0.0000 0.0000 gen. cont. 122 2.002000 0.2095 0.0000 0.0000 123 0.545600 0.5086 0.0000 0.0000 124 0.151700 0.4688 1.0000 0.0000 125 0.040410 0.0000 0.0000 1.0000 C004 2pz 126 9.439000 0.0381 0.0000 0.0000 gen. cont. 127 2.002000 0.2095 0.0000 0.0000 128 0.545600 0.5086 0.0000 0.0000 129 0.151700 0.4688 1.0000 0.0000 130 0.040410 0.0000 0.0000 1.0000 C004 3d2- 131 0.550000 1.0000 0.0000 seg. cont. 132 0.151000 0.0000 1.0000 C004 3d1- 133 0.550000 1.0000 0.0000 seg. cont. 134 0.151000 0.0000 1.0000 C004 3d0 135 0.550000 1.0000 0.0000 seg. cont. 136 0.151000 0.0000 1.0000 C004 3d1+ 137 0.550000 1.0000 0.0000 seg. cont. 138 0.151000 0.0000 1.0000 C004 3d2+ 139 0.550000 1.0000 0.0000 seg. cont. 140 0.151000 0.0000 1.0000 H005 1s 141 13.010000 0.0197 0.0000 0.0000 gen. cont. 142 1.962000 0.1380 0.0000 0.0000 143 0.444600 0.4781 0.0000 0.0000 144 0.122000 0.5012 1.0000 0.0000 145 0.029740 0.0000 0.0000 1.0000 H005 2px 146 0.727000 1.0000 0.0000 seg. cont. 147 0.141000 0.0000 1.0000 H005 2py 148 0.727000 1.0000 0.0000 seg. cont. 149 0.141000 0.0000 1.0000 H005 2pz 150 0.727000 1.0000 0.0000 seg. cont. 151 0.141000 0.0000 1.0000 H006 1s 152 13.010000 0.0197 0.0000 0.0000 gen. cont. 153 1.962000 0.1380 0.0000 0.0000 154 0.444600 0.4781 0.0000 0.0000 155 0.122000 0.5012 1.0000 0.0000 156 0.029740 0.0000 0.0000 1.0000 H006 2px 157 0.727000 1.0000 0.0000 seg. cont. 158 0.141000 0.0000 1.0000 H006 2py 159 0.727000 1.0000 0.0000 seg. cont. 160 0.141000 0.0000 1.0000 H006 2pz 161 0.727000 1.0000 0.0000 seg. cont. 162 0.141000 0.0000 1.0000 H007 1s 163 13.010000 0.0197 0.0000 0.0000 gen. cont. 164 1.962000 0.1380 0.0000 0.0000 165 0.444600 0.4781 0.0000 0.0000 166 0.122000 0.5012 1.0000 0.0000 167 0.029740 0.0000 0.0000 1.0000 H007 2px 168 0.727000 1.0000 0.0000 seg. cont. 169 0.141000 0.0000 1.0000 H007 2py 170 0.727000 1.0000 0.0000 seg. cont. 171 0.141000 0.0000 1.0000 H007 2pz 172 0.727000 1.0000 0.0000 seg. cont. 173 0.141000 0.0000 1.0000 H008 1s 174 13.010000 0.0197 0.0000 0.0000 gen. cont. 175 1.962000 0.1380 0.0000 0.0000 176 0.444600 0.4781 0.0000 0.0000 177 0.122000 0.5012 1.0000 0.0000 178 0.029740 0.0000 0.0000 1.0000 H008 2px 179 0.727000 1.0000 0.0000 seg. cont. 180 0.141000 0.0000 1.0000 H008 2py 181 0.727000 1.0000 0.0000 seg. cont. 182 0.141000 0.0000 1.0000 H008 2pz 183 0.727000 1.0000 0.0000 seg. cont. 184 0.141000 0.0000 1.0000 H009 1s 185 13.010000 0.0197 0.0000 0.0000 gen. cont. 186 1.962000 0.1380 0.0000 0.0000 187 0.444600 0.4781 0.0000 0.0000 188 0.122000 0.5012 1.0000 0.0000 189 0.029740 0.0000 0.0000 1.0000 H009 2px 190 0.727000 1.0000 0.0000 seg. cont. 191 0.141000 0.0000 1.0000 H009 2py 192 0.727000 1.0000 0.0000 seg. cont. 193 0.141000 0.0000 1.0000 H009 2pz 194 0.727000 1.0000 0.0000 seg. cont. 195 0.141000 0.0000 1.0000 H010 1s 196 13.010000 0.0197 0.0000 0.0000 gen. cont. 197 1.962000 0.1380 0.0000 0.0000 198 0.444600 0.4781 0.0000 0.0000 199 0.122000 0.5012 1.0000 0.0000 200 0.029740 0.0000 0.0000 1.0000 H010 2px 201 0.727000 1.0000 0.0000 seg. cont. 202 0.141000 0.0000 1.0000 H010 2py 203 0.727000 1.0000 0.0000 seg. cont. 204 0.141000 0.0000 1.0000 H010 2pz 205 0.727000 1.0000 0.0000 seg. cont. 206 0.141000 0.0000 1.0000 Contracted Orbitals ------------------- 1 O001 1s 1 2 3 4 5 6 7 8 9 2 O001 1s 1 2 3 4 5 6 7 8 9 3 O001 1s 9 4 O001 1s 10 5 O001 2px 11 12 13 14 6 O001 2py 16 17 18 19 7 O001 2pz 21 22 23 24 8 O001 2px 14 9 O001 2py 19 10 O001 2pz 24 11 O001 2px 15 12 O001 2py 20 13 O001 2pz 25 14 O001 3d2- 26 15 O001 3d1- 28 16 O001 3d0 30 17 O001 3d1+ 32 18 O001 3d2+ 34 19 O001 3d2- 27 20 O001 3d1- 29 21 O001 3d0 31 22 O001 3d1+ 33 23 O001 3d2+ 35 24 C002 1s 36 37 38 39 40 41 42 43 44 25 C002 1s 36 37 38 39 40 41 42 43 44 26 C002 1s 44 27 C002 1s 45 28 C002 2px 46 47 48 49 29 C002 2py 51 52 53 54 30 C002 2pz 56 57 58 59 31 C002 2px 49 32 C002 2py 54 33 C002 2pz 59 34 C002 2px 50 35 C002 2py 55 36 C002 2pz 60 37 C002 3d2- 61 38 C002 3d1- 63 39 C002 3d0 65 40 C002 3d1+ 67 41 C002 3d2+ 69 42 C002 3d2- 62 43 C002 3d1- 64 44 C002 3d0 66 45 C002 3d1+ 68 46 C002 3d2+ 70 47 C003 1s 71 72 73 74 75 76 77 78 79 48 C003 1s 71 72 73 74 75 76 77 78 79 49 C003 1s 79 50 C003 1s 80 51 C003 2px 81 82 83 84 52 C003 2py 86 87 88 89 53 C003 2pz 91 92 93 94 54 C003 2px 84 55 C003 2py 89 56 C003 2pz 94 57 C003 2px 85 58 C003 2py 90 59 C003 2pz 95 60 C003 3d2- 96 61 C003 3d1- 98 62 C003 3d0 100 63 C003 3d1+ 102 64 C003 3d2+ 104 65 C003 3d2- 97 66 C003 3d1- 99 67 C003 3d0 101 68 C003 3d1+ 103 69 C003 3d2+ 105 70 C004 1s 106 107 108 109 110 111 112 113 114 71 C004 1s 106 107 108 109 110 111 112 113 114 72 C004 1s 114 73 C004 1s 115 74 C004 2px 116 117 118 119 75 C004 2py 121 122 123 124 76 C004 2pz 126 127 128 129 77 C004 2px 119 78 C004 2py 124 79 C004 2pz 129 80 C004 2px 120 81 C004 2py 125 82 C004 2pz 130 83 C004 3d2- 131 84 C004 3d1- 133 85 C004 3d0 135 86 C004 3d1+ 137 87 C004 3d2+ 139 88 C004 3d2- 132 89 C004 3d1- 134 90 C004 3d0 136 91 C004 3d1+ 138 92 C004 3d2+ 140 93 H005 1s 141 142 143 144 94 H005 1s 144 95 H005 1s 145 96 H005 2px 146 97 H005 2py 148 98 H005 2pz 150 99 H005 2px 147 100 H005 2py 149 101 H005 2pz 151 102 H006 1s 152 153 154 155 103 H006 1s 155 104 H006 1s 156 105 H006 2px 157 106 H006 2py 159 107 H006 2pz 161 108 H006 2px 158 109 H006 2py 160 110 H006 2pz 162 111 H007 1s 163 164 165 166 112 H007 1s 166 113 H007 1s 167 114 H007 2px 168 115 H007 2py 170 116 H007 2pz 172 117 H007 2px 169 118 H007 2py 171 119 H007 2pz 173 120 H008 1s 174 175 176 177 121 H008 1s 177 122 H008 1s 178 123 H008 2px 179 124 H008 2py 181 125 H008 2pz 183 126 H008 2px 180 127 H008 2py 182 128 H008 2pz 184 129 H009 1s 185 186 187 188 130 H009 1s 188 131 H009 1s 189 132 H009 2px 190 133 H009 2py 192 134 H009 2pz 194 135 H009 2px 191 136 H009 2py 193 137 H009 2pz 195 138 H010 1s 196 197 198 199 139 H010 1s 199 140 H010 1s 200 141 H010 2px 201 142 H010 2py 203 143 H010 2pz 205 144 H010 2px 202 145 H010 2py 204 146 H010 2pz 206 Copy of input to READIN ----------------------- -------------------------------------------------------------------------------- BASIS aug-cc-pVDZ IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. 3 0 0 8. 1 O001 1.5630190700 -1.4919311500 -0.4586081280 6. 3 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 1. 6 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 -------------------------------------------------------------------------------- ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in HUCKEL is 0.05 seconds >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.52 seconds >>>> Total CPU time used in HERMIT: 25.65 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 26 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.684407 -11.357322 -11.350602 -11.346478 -1.946532 -1.450156 -1.151384 -1.057916 -0.835273 -0.707104 -0.666020 -0.622201 -0.555418 -0.524629 -0.477741 -0.443181 -0.247602 -0.211600 -0.135908 -0.133599 -0.127896 -0.123995 -0.117685 -0.116146 -0.104661 -0.098044 >>>>> OUTPUT FROM SETCI <<<<< CHCKCI: new CI definition (now RHF)! old and new NASHT : -1 0 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 10:29:18 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 6 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Total number of orbitals 146 Number of basis functions 146 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from Huckel guess. -- Initial occupation of symmetries is : -- Occupied SCF orbitals 16 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Automatic occupation of symmetries with 32 electrons. Iter Total energy Error norm Delta(E) HF occupation ----------------------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.48 SEC. TIME IN SUP1 : 10.93 SEC. TOTAL TIME : 27.90 SEC. >>> Time used in FRMSUP is 27.90 seconds 1 -191.061618553681 3.63D+00 -1.91D+02 16 2 -191.679015215056 2.22D+00 -6.17D-01 16 3 -191.925078868268 3.97D-01 -2.46D-01 16 4 -191.933413251684 1.34D-01 -8.33D-03 16 5 -191.934584862279 2.34D-02 -1.17D-03 16 6 -191.934658509802 6.96D-03 -7.36D-05 16 7 -191.934666336562 2.56D-03 -7.83D-06 16 8 -191.934667324851 6.75D-04 -9.88D-07 16 9 -191.934667402563 1.98D-04 -7.77D-08 16 10 -191.934667408488 5.31D-05 -5.92D-09 16 11 -191.934667408901 1.72D-05 -4.13D-10 16 12 -191.934667408937 4.98D-06 -3.58D-11 16 13 -191.934667408949 1.31D-06 -1.22D-11 16 14 -191.934667408948 3.65D-07 9.09D-13 16 DIIS converged in 14 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661446 -11.29581689 -11.28879430 -11.23490170 -1.41004178 -1.01235588 -0.90890155 -0.81506696 -0.69469689 -0.64288880 -0.58553636 -0.56121478 -0.52442797 -0.51616462 -0.44472982 -0.43208249 0.03545261 0.04637932 0.04744183 0.05765990 0.06779922 E(LUMO) : 0.03545261 au (symmetry 1) - E(HOMO) : -0.43208249 au (symmetry 1) ------------------------------------------ gap : 0.46753510 au >>> Writing SIRIFC interface file <<< >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934667408948 Nuclear repulsion: 124.392930539158 Electronic energy: -316.327597948105 Final gradient norm: 0.000000365179 Date and time (Linux) : Wed Feb 21 10:34:39 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 1 O001:1s 1.0015 -0.0001 0.0002 0.0000 0.0152 -0.0011 0.0018 2 O001:1s 0.0060 -0.0009 0.0009 0.0000 -0.7282 0.2818 -0.3946 3 O001:1s -0.0140 -0.0002 -0.0002 0.0002 -0.0319 0.0222 -0.0907 4 O001:1s -0.0067 0.0001 0.0001 0.0001 -0.0990 0.0168 -0.0373 5 O001:2px -0.0009 0.0003 0.0001 0.0001 0.0504 0.0805 0.0470 6 O001:2py 0.0024 -0.0003 0.0005 0.0000 -0.1379 -0.0254 0.2071 7 O001:2pz 0.0010 -0.0003 0.0001 0.0000 -0.0581 -0.0236 0.0429 8 O001:2px 0.0025 0.0006 0.0007 0.0000 0.0079 -0.0022 0.0202 9 O001:2py -0.0057 0.0013 -0.0009 -0.0003 -0.0080 0.0129 -0.0219 10 O001:2pz -0.0025 0.0004 -0.0008 0.0003 -0.0054 -0.0040 -0.0163 11 O001:2px 0.0010 -0.0005 -0.0008 -0.0004 0.0148 -0.0051 0.0017 12 O001:2py -0.0011 0.0003 -0.0009 -0.0004 -0.0100 0.0016 -0.0058 13 O001:2pz -0.0006 0.0007 0.0001 0.0002 -0.0080 0.0005 -0.0044 14 O001:3d2- -0.0001 -0.0001 0.0000 0.0000 0.0039 0.0038 0.0010 15 O001:3d1- 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0013 0.0033 16 O001:3d0 0.0000 0.0000 0.0000 0.0000 0.0048 0.0008 -0.0030 17 O001:3d1+ 0.0001 0.0000 0.0000 0.0000 0.0043 0.0018 0.0012 18 O001:3d2+ 0.0000 0.0000 0.0001 0.0000 0.0058 -0.0023 -0.0086 19 O001:3d2- 0.0004 -0.0002 0.0002 0.0000 0.0026 0.0044 0.0090 20 O001:3d1- -0.0006 0.0005 -0.0004 0.0000 -0.0045 -0.0001 0.0007 21 O001:3d0 0.0005 -0.0002 0.0003 0.0001 0.0040 -0.0016 -0.0055 22 O001:3d1+ 0.0004 -0.0004 0.0003 0.0000 0.0040 0.0060 0.0018 23 O001:3d2+ 0.0005 -0.0005 0.0006 0.0001 0.0042 -0.0015 -0.0108 24 C002:1s 0.0001 -0.0550 1.0018 0.0000 0.0140 0.0024 -0.0152 25 C002:1s 0.0006 -0.0004 0.0148 -0.0007 -0.2956 -0.0669 0.6446 26 C002:1s -0.0004 -0.0142 -0.0430 0.0071 0.1592 -0.0563 -0.2591 27 C002:1s -0.0051 -0.0028 -0.0027 0.0081 -0.0835 0.0597 -0.0404 28 C002:2px 0.0002 0.0003 -0.0007 0.0001 0.0657 0.0793 -0.0226 29 C002:2py -0.0010 0.0004 -0.0022 0.0000 0.1540 -0.0544 0.0800 30 C002:2pz -0.0003 -0.0001 -0.0001 -0.0001 -0.0033 -0.0347 0.0482 31 C002:2px -0.0014 0.0109 0.0110 -0.0038 -0.0586 0.0074 -0.0382 32 C002:2py -0.0028 0.0083 0.0082 -0.0028 -0.0823 0.0644 -0.0270 33 C002:2pz 0.0005 -0.0044 -0.0044 0.0024 0.0028 -0.0199 0.0039 34 C002:2px 0.0009 0.0015 -0.0002 -0.0019 0.0179 -0.0087 0.0018 35 C002:2py 0.0004 0.0004 -0.0004 -0.0018 0.0078 -0.0090 0.0057 36 C002:2pz -0.0003 -0.0001 -0.0003 0.0010 -0.0036 0.0109 -0.0060 37 C002:3d2- 0.0001 0.0001 0.0004 0.0000 -0.0107 -0.0043 0.0069 38 C002:3d1- 0.0000 0.0000 -0.0001 -0.0001 -0.0050 0.0036 -0.0072 39 C002:3d0 0.0000 -0.0001 -0.0001 0.0001 0.0161 -0.0006 0.0011 40 C002:3d1+ 0.0002 -0.0003 0.0001 0.0000 0.0074 0.0041 -0.0036 41 C002:3d2+ -0.0002 0.0001 -0.0002 -0.0001 0.0161 -0.0144 0.0073 42 C002:3d2- 0.0004 -0.0019 -0.0037 0.0004 0.0023 -0.0112 0.0203 43 C002:3d1- 0.0001 0.0008 0.0009 0.0000 0.0042 -0.0001 0.0015 44 C002:3d0 -0.0010 0.0012 0.0023 -0.0002 -0.0127 0.0038 -0.0291 45 C002:3d1+ -0.0011 0.0017 0.0025 -0.0006 -0.0020 0.0192 -0.0381 46 C002:3d2+ -0.0010 -0.0006 -0.0006 0.0003 -0.0072 0.0164 0.0044 47 C003:1s 0.0001 -1.0019 -0.0555 -0.0055 0.0145 0.0129 -0.0053 48 C003:1s 0.0004 -0.0153 -0.0011 -0.0004 -0.3018 -0.4309 0.1410 49 C003:1s 0.0016 0.0436 0.0166 0.0074 0.1376 0.1064 -0.0935 50 C003:1s 0.0080 0.0111 -0.0051 -0.0010 0.1463 0.0260 -0.0645 51 C003:2px 0.0006 -0.0018 0.0002 -0.0002 -0.1279 0.1648 0.1544 52 C003:2py -0.0008 0.0008 0.0000 0.0000 0.0460 -0.0588 0.1713 53 C003:2pz -0.0004 0.0013 -0.0001 -0.0001 0.0915 0.0280 0.0317 54 C003:2px 0.0047 0.0070 0.0160 -0.0139 0.0401 0.0944 0.0289 55 C003:2py -0.0028 0.0031 0.0059 -0.0007 -0.0693 0.0019 -0.0667 56 C003:2pz -0.0030 -0.0085 -0.0056 -0.0048 -0.0377 0.0578 -0.0338 57 C003:2px 0.0010 -0.0004 0.0010 -0.0048 0.0114 -0.0273 0.0262 58 C003:2py 0.0006 0.0011 0.0004 -0.0004 0.0098 -0.0032 -0.0026 59 C003:2pz -0.0019 -0.0026 0.0009 0.0001 -0.0371 -0.0095 0.0152 60 C003:3d2- -0.0003 0.0000 -0.0002 0.0000 0.0086 -0.0043 0.0195 61 C003:3d1- 0.0001 0.0000 0.0001 0.0000 -0.0099 0.0060 -0.0112 62 C003:3d0 0.0001 0.0000 0.0001 0.0000 0.0083 0.0021 -0.0040 63 C003:3d1+ -0.0001 0.0003 0.0001 -0.0001 0.0196 -0.0150 -0.0103 64 C003:3d2+ 0.0001 -0.0003 -0.0001 0.0000 -0.0072 -0.0142 0.0029 65 C003:3d2- -0.0004 0.0022 0.0021 -0.0014 -0.0218 0.0074 0.0074 66 C003:3d1- 0.0016 -0.0003 -0.0010 0.0002 0.0297 0.0049 0.0145 67 C003:3d0 0.0002 -0.0015 -0.0015 0.0003 0.0022 0.0029 -0.0066 68 C003:3d1+ -0.0030 -0.0030 -0.0036 0.0031 -0.0156 -0.0360 -0.0314 69 C003:3d2+ 0.0002 0.0035 0.0008 0.0012 0.0112 -0.0092 0.0032 70 C004:1s 0.0000 -0.0050 -0.0006 1.0033 0.0025 0.0183 0.0064 71 C004:1s 0.0001 0.0005 -0.0005 0.0152 -0.0495 -0.6405 -0.2458 72 C004:1s 0.0029 -0.0038 0.0039 -0.0438 0.0110 0.3153 0.1350 73 C004:1s -0.0013 -0.0031 0.0023 -0.0138 -0.0313 -0.0874 0.0541 74 C004:2px 0.0000 -0.0002 -0.0002 0.0000 -0.0313 -0.0736 0.0351 75 C004:2py 0.0000 0.0000 0.0000 0.0001 0.0049 0.0018 0.0263 76 C004:2pz 0.0000 -0.0001 0.0000 0.0001 -0.0066 -0.0405 0.0098 77 C004:2px 0.0010 -0.0065 0.0039 -0.0087 -0.0101 0.0796 0.0114 78 C004:2py 0.0006 0.0009 -0.0010 0.0008 0.0255 -0.0064 0.0085 79 C004:2pz 0.0012 -0.0028 0.0012 -0.0035 -0.0007 0.0065 0.0092 80 C004:2px -0.0005 -0.0017 0.0008 -0.0019 -0.0147 -0.0269 0.0149 81 C004:2py -0.0003 -0.0001 0.0001 0.0003 0.0004 0.0053 -0.0018 82 C004:2pz 0.0003 0.0001 0.0004 -0.0017 0.0038 -0.0141 0.0041 83 C004:3d2- 0.0000 0.0000 0.0000 0.0000 0.0013 0.0009 0.0028 84 C004:3d1- 0.0000 0.0000 -0.0001 0.0000 0.0010 0.0004 0.0020 85 C004:3d0 0.0001 0.0001 0.0001 0.0001 0.0044 0.0016 -0.0005 86 C004:3d1+ 0.0000 0.0001 0.0000 -0.0002 -0.0026 -0.0090 0.0013 87 C004:3d2+ -0.0001 0.0000 0.0000 -0.0002 -0.0062 -0.0079 0.0025 88 C004:3d2- 0.0009 0.0011 -0.0006 0.0005 0.0131 -0.0038 0.0073 89 C004:3d1- 0.0001 0.0008 0.0000 0.0000 0.0025 0.0015 0.0044 90 C004:3d0 -0.0005 -0.0002 -0.0006 0.0007 -0.0075 -0.0080 -0.0028 91 C004:3d1+ 0.0003 -0.0011 0.0004 -0.0011 -0.0060 0.0024 0.0033 92 C004:3d2+ -0.0002 -0.0014 0.0010 -0.0018 -0.0018 0.0057 0.0021 93 H005:1s 0.0000 0.0003 0.0005 0.0000 -0.0591 -0.0126 0.3163 94 H005:1s 0.0030 -0.0057 0.0034 0.0003 0.0642 -0.0247 -0.0621 95 H005:1s -0.0003 -0.0007 0.0007 0.0008 -0.0064 -0.0037 0.0031 96 H005:2px 0.0002 -0.0002 0.0000 0.0000 0.0071 0.0008 -0.0179 97 H005:2py 0.0001 -0.0001 0.0000 0.0000 0.0055 -0.0010 -0.0045 98 H005:2pz 0.0001 0.0000 0.0001 0.0000 0.0042 -0.0010 -0.0126 99 H005:2px -0.0005 0.0012 -0.0011 0.0000 -0.0073 -0.0027 -0.0165 100 H005:2py -0.0004 0.0004 -0.0001 0.0001 -0.0081 0.0037 -0.0190 101 H005:2pz 0.0000 0.0008 -0.0016 -0.0002 -0.0007 0.0059 0.0034 102 H006:1s -0.0002 0.0004 0.0005 -0.0001 -0.0618 -0.0398 0.2972 103 H006:1s 0.0024 -0.0053 0.0035 0.0018 0.0595 -0.0008 -0.0566 104 H006:1s -0.0002 -0.0002 0.0006 0.0011 -0.0027 0.0106 0.0015 105 H006:2px 0.0000 -0.0001 0.0000 0.0001 0.0010 0.0017 0.0006 106 H006:2py 0.0002 -0.0001 0.0000 0.0001 0.0078 -0.0001 -0.0110 107 H006:2pz -0.0001 0.0001 0.0000 -0.0001 -0.0065 -0.0028 0.0180 108 H006:2px -0.0003 0.0001 0.0008 0.0001 0.0006 0.0053 -0.0134 109 H006:2py -0.0005 0.0008 -0.0009 -0.0001 -0.0096 0.0028 -0.0198 110 H006:2pz 0.0002 -0.0012 0.0017 0.0005 0.0019 0.0028 0.0067 111 H007:1s -0.0001 -0.0006 -0.0003 -0.0002 -0.0641 -0.1573 0.0671 112 H007:1s 0.0018 -0.0014 0.0055 0.0037 0.0417 0.0226 0.0237 113 H007:1s 0.0007 0.0010 -0.0003 0.0000 0.0174 0.0094 -0.0044 114 H007:2px -0.0001 0.0000 -0.0001 0.0001 -0.0023 0.0015 0.0016 115 H007:2py 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0031 0.0040 116 H007:2pz 0.0002 0.0000 0.0001 0.0000 0.0097 0.0112 -0.0036 117 H007:2px 0.0008 0.0009 0.0002 -0.0001 0.0093 -0.0054 0.0017 118 H007:2py -0.0003 -0.0002 0.0004 0.0001 -0.0099 -0.0033 -0.0024 119 H007:2pz -0.0004 0.0011 -0.0012 -0.0011 -0.0054 0.0134 -0.0108 120 H008:1s 0.0001 0.0002 -0.0001 0.0008 -0.0156 -0.2353 -0.1036 121 H008:1s 0.0015 -0.0007 0.0018 0.0052 0.0277 0.0892 0.0494 122 H008:1s 0.0000 0.0001 0.0001 -0.0006 0.0007 -0.0096 -0.0004 123 H008:2px 0.0000 0.0001 -0.0001 0.0001 0.0003 0.0010 0.0012 124 H008:2py 0.0000 0.0000 0.0000 0.0000 0.0003 0.0042 0.0024 125 H008:2pz -0.0001 0.0000 0.0000 -0.0002 -0.0021 -0.0197 -0.0079 126 H008:2px 0.0000 -0.0001 0.0001 0.0004 -0.0001 0.0024 0.0015 127 H008:2py -0.0003 0.0002 0.0000 -0.0005 -0.0045 0.0015 0.0004 128 H008:2pz 0.0003 -0.0001 0.0004 0.0020 0.0069 -0.0123 -0.0016 129 H009:1s -0.0001 0.0000 0.0001 0.0007 -0.0099 -0.2441 -0.1050 130 H009:1s -0.0005 -0.0025 0.0019 0.0061 -0.0377 0.1402 0.0285 131 H009:1s 0.0001 -0.0008 0.0000 0.0004 -0.0048 -0.0062 0.0084 132 H009:2px -0.0001 0.0000 0.0000 -0.0001 -0.0019 -0.0112 -0.0041 133 H009:2py 0.0000 0.0000 0.0000 0.0002 0.0007 0.0144 0.0063 134 H009:2pz 0.0000 0.0000 0.0000 0.0002 0.0003 0.0089 0.0034 135 H009:2px -0.0005 -0.0005 0.0008 0.0014 -0.0107 0.0108 -0.0067 136 H009:2py -0.0001 0.0002 -0.0003 -0.0015 0.0090 -0.0041 0.0057 137 H009:2pz -0.0001 0.0003 0.0000 -0.0007 0.0029 0.0039 0.0031 138 H010:1s -0.0001 0.0001 0.0001 0.0007 -0.0110 -0.2359 -0.1325 139 H010:1s -0.0009 -0.0048 0.0013 0.0059 0.0085 0.1239 0.0628 140 H010:1s -0.0003 -0.0007 0.0006 0.0004 -0.0051 -0.0025 0.0038 141 H010:2px 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0113 -0.0040 142 H010:2py 0.0000 0.0000 0.0000 -0.0002 -0.0006 -0.0167 -0.0086 143 H010:2pz 0.0000 0.0000 0.0000 0.0001 0.0002 0.0015 0.0015 144 H010:2px 0.0001 -0.0006 0.0003 0.0015 0.0104 0.0042 0.0045 145 H010:2py -0.0001 -0.0011 0.0001 0.0017 0.0009 -0.0011 -0.0024 146 H010:2pz 0.0002 0.0003 -0.0001 0.0001 0.0046 0.0054 0.0029 Orbital 8 9 10 11 12 13 14 1 O001:1s 0.0002 0.0000 -0.0001 -0.0014 0.0025 0.0001 0.0002 2 O001:1s 0.1357 0.1154 0.1589 -0.0646 0.0893 -0.0115 -0.0124 3 O001:1s 0.0266 0.0263 0.0410 0.0006 -0.0008 -0.0052 -0.0085 4 O001:1s 0.0120 0.0288 0.0224 -0.0304 0.0138 -0.0228 -0.0262 5 O001:2px 0.1957 0.3064 -0.0408 -0.2900 -0.0495 0.2514 0.3909 6 O001:2py 0.0232 -0.2111 -0.3420 -0.0916 -0.3220 0.1803 0.1434 7 O001:2pz -0.2031 0.1973 -0.2900 0.1674 0.0894 -0.2219 -0.1196 8 O001:2px 0.0159 0.0003 -0.0229 -0.0190 0.0023 0.0280 0.0424 9 O001:2py 0.0191 0.0161 0.0159 -0.0106 -0.0143 0.0177 0.0145 10 O001:2pz 0.0011 0.0093 0.0019 0.0183 0.0150 -0.0176 -0.0038 11 O001:2px 0.0129 0.0099 0.0038 0.0069 0.0001 0.0108 0.0280 12 O001:2py 0.0065 -0.0083 -0.0114 -0.0046 -0.0197 0.0087 -0.0047 13 O001:2pz -0.0040 0.0064 -0.0144 0.0065 0.0027 -0.0141 -0.0036 14 O001:3d2- 0.0078 0.0117 0.0022 -0.0052 -0.0014 0.0065 0.0088 15 O001:3d1- -0.0065 0.0032 -0.0119 0.0033 0.0008 -0.0013 -0.0031 16 O001:3d0 -0.0041 0.0071 0.0018 0.0014 0.0052 -0.0064 -0.0001 17 O001:3d1+ 0.0069 0.0016 0.0006 -0.0051 0.0003 0.0068 0.0040 18 O001:3d2+ -0.0051 0.0027 0.0094 0.0082 0.0084 -0.0041 -0.0080 19 O001:3d2- 0.0133 0.0144 -0.0026 -0.0102 0.0036 0.0098 0.0152 20 O001:3d1- -0.0090 0.0094 -0.0126 0.0072 0.0021 -0.0028 -0.0022 21 O001:3d0 -0.0066 0.0108 -0.0040 0.0072 0.0071 -0.0095 0.0023 22 O001:3d1+ 0.0112 0.0019 -0.0013 -0.0090 -0.0051 0.0110 0.0045 23 O001:3d2+ -0.0155 -0.0002 0.0110 0.0080 0.0114 -0.0111 -0.0182 24 C002:1s -0.0029 -0.0022 -0.0028 -0.0023 0.0007 0.0026 0.0020 25 C002:1s 0.2788 0.0410 0.0154 0.0432 -0.0375 -0.0077 -0.0327 26 C002:1s -0.0409 -0.0008 -0.0298 0.0290 -0.0012 -0.1201 -0.1417 27 C002:1s -0.1435 -0.0736 -0.1030 -0.2836 -0.0474 0.1228 0.1732 28 C002:2px 0.1669 0.3477 0.1238 0.1490 0.0648 0.2045 -0.0588 29 C002:2py 0.0612 0.0441 0.3513 0.1479 0.1800 -0.2439 -0.1603 30 C002:2pz -0.1668 0.2406 -0.2751 0.0981 0.2139 0.2410 -0.2153 31 C002:2px -0.0953 -0.1732 -0.0553 -0.0788 0.0020 0.0268 0.1167 32 C002:2py -0.0274 -0.0164 -0.1310 -0.1034 -0.0400 0.1412 0.1070 33 C002:2pz 0.1161 -0.1262 0.0794 -0.0249 -0.0259 -0.1072 0.0556 34 C002:2px 0.0187 0.0009 0.0322 0.0480 0.0031 -0.0384 -0.0233 35 C002:2py 0.0226 0.0144 0.0124 0.0440 0.0138 -0.0101 -0.0238 36 C002:2pz -0.0137 -0.0251 0.0154 -0.0365 -0.0233 -0.0149 0.0328 37 C002:3d2- -0.0086 -0.0130 -0.0137 0.0067 -0.0029 -0.0018 -0.0112 38 C002:3d1- 0.0081 -0.0042 -0.0016 -0.0062 -0.0063 0.0271 0.0006 39 C002:3d0 0.0024 0.0068 0.0205 0.0056 0.0073 -0.0178 0.0018 40 C002:3d1+ 0.0135 0.0052 0.0091 0.0110 0.0019 0.0094 -0.0127 41 C002:3d2+ -0.0088 -0.0001 0.0145 0.0098 0.0205 0.0001 -0.0221 42 C002:3d2- 0.0107 0.0151 0.0307 0.0180 0.0028 -0.0297 -0.0253 43 C002:3d1- -0.0127 0.0008 0.0190 0.0044 -0.0127 -0.0250 0.0089 44 C002:3d0 -0.0097 -0.0060 -0.0506 -0.0362 0.0212 0.0462 0.0171 45 C002:3d1+ -0.0375 -0.0197 -0.0025 -0.0189 -0.0276 0.0018 0.0343 46 C002:3d2+ 0.0061 -0.0044 0.0014 -0.0202 -0.0368 -0.0067 0.0275 47 C003:1s 0.0040 -0.0008 0.0013 0.0008 -0.0003 -0.0006 -0.0043 48 C003:1s -0.5354 -0.0729 0.1161 -0.0239 0.0246 0.0769 0.0165 49 C003:1s 0.1824 -0.0205 -0.1459 -0.0969 -0.0362 0.1039 0.1003 50 C003:1s 0.1440 -0.0275 0.1520 0.2627 0.0513 -0.0203 -0.2107 51 C003:2px -0.0667 -0.0247 -0.3782 0.0697 -0.0098 -0.3606 -0.0197 52 C003:2py 0.0801 -0.0763 -0.0616 -0.2398 0.0676 0.1490 0.0503 53 C003:2pz -0.1587 0.3794 0.1137 -0.1235 -0.0536 -0.2020 0.3545 54 C003:2px -0.0754 -0.0664 0.0991 -0.0860 0.0575 0.2330 0.0911 55 C003:2py -0.0853 -0.0153 0.0113 0.0423 0.0170 -0.0294 0.0109 56 C003:2pz 0.0298 -0.1125 0.0427 0.0429 -0.0691 0.0289 -0.2332 57 C003:2px 0.0388 0.0346 -0.0183 0.0769 0.0237 -0.0280 -0.0440 58 C003:2py 0.0096 0.0141 0.0104 0.0300 0.0012 -0.0182 -0.0108 59 C003:2pz -0.0158 -0.0032 -0.0545 -0.0378 0.0305 0.0220 0.0050 60 C003:3d2- 0.0063 -0.0003 0.0046 -0.0002 -0.0091 0.0129 0.0141 61 C003:3d1- -0.0020 -0.0050 -0.0051 0.0178 -0.0006 -0.0012 -0.0196 62 C003:3d0 -0.0045 -0.0052 0.0157 -0.0018 -0.0015 -0.0039 0.0269 63 C003:3d1+ 0.0065 0.0159 0.0165 0.0011 0.0164 0.0206 0.0122 64 C003:3d2+ 0.0019 0.0012 -0.0152 -0.0054 -0.0103 0.0202 -0.0016 65 C003:3d2- -0.0459 0.0133 -0.0003 0.0367 -0.0023 0.0008 0.0081 66 C003:3d1- -0.0063 0.0478 0.0039 -0.0148 -0.0287 -0.0012 0.0234 67 C003:3d0 0.0601 -0.0276 -0.0570 0.0165 0.0742 0.0108 -0.0102 68 C003:3d1+ 0.0356 0.0127 -0.0158 0.0472 -0.0308 -0.0613 -0.0328 69 C003:3d2+ -0.0161 0.0304 0.0308 -0.0051 -0.0315 -0.0122 0.0216 70 C004:1s -0.0043 -0.0025 -0.0006 0.0004 0.0004 -0.0017 0.0010 71 C004:1s 0.3110 0.0672 -0.0931 0.0106 0.0055 0.0557 -0.0098 72 C004:1s -0.1815 -0.0951 0.0592 -0.0267 0.0552 0.1315 0.0017 73 C004:1s 0.0149 0.0611 -0.0930 0.0130 0.0216 -0.0669 0.0333 74 C004:2px -0.1501 -0.2040 0.2203 0.0285 0.2490 0.4016 0.0651 75 C004:2py 0.0329 -0.0167 -0.0769 -0.4424 0.3612 -0.1413 -0.1186 76 C004:2pz -0.1072 0.0915 0.1801 -0.2633 -0.3375 0.1157 -0.3874 77 C004:2px -0.0368 0.0079 0.0163 -0.0349 -0.0434 0.0387 -0.0784 78 C004:2py 0.0068 0.0244 0.0174 0.1015 -0.1034 0.0286 0.0501 79 C004:2pz 0.0319 -0.0421 -0.0286 0.0668 0.1394 0.0338 0.1029 80 C004:2px -0.0041 0.0072 -0.0200 -0.0001 0.0102 -0.0041 0.0066 81 C004:2py -0.0002 -0.0065 0.0056 -0.0109 -0.0020 0.0019 -0.0059 82 C004:2pz 0.0069 0.0175 0.0117 0.0115 -0.0064 -0.0011 -0.0051 83 C004:3d2- 0.0032 0.0001 -0.0033 0.0124 -0.0096 0.0050 0.0108 84 C004:3d1- 0.0019 0.0023 -0.0017 -0.0154 -0.0020 -0.0025 -0.0123 85 C004:3d0 0.0042 0.0020 -0.0016 -0.0010 0.0199 -0.0049 0.0211 86 C004:3d1+ -0.0114 -0.0023 0.0161 0.0004 -0.0004 0.0150 0.0045 87 C004:3d2+ -0.0100 -0.0114 0.0087 -0.0018 0.0079 0.0149 -0.0042 88 C004:3d2- -0.0009 0.0256 -0.0088 -0.0076 0.0042 -0.0069 -0.0010 89 C004:3d1- -0.0047 0.0058 0.0030 0.0283 0.0022 0.0013 0.0212 90 C004:3d0 0.0103 0.0025 -0.0216 0.0062 -0.0251 -0.0041 -0.0080 91 C004:3d1+ 0.0082 -0.0143 -0.0219 0.0031 0.0400 0.0173 0.0065 92 C004:3d2+ -0.0176 0.0107 0.0266 -0.0033 -0.0306 0.0148 -0.0241 93 H005:1s 0.1625 0.3842 0.0261 0.2426 0.2052 0.2559 -0.2678 94 H005:1s -0.0044 -0.0064 -0.0099 -0.0008 0.0106 -0.0114 -0.0712 95 H005:1s -0.0002 0.0152 -0.0147 0.0000 0.0110 0.0334 -0.0137 96 H005:2px -0.0056 -0.0120 0.0015 -0.0071 -0.0063 -0.0063 0.0068 97 H005:2py -0.0027 -0.0037 0.0058 0.0001 0.0015 -0.0080 -0.0008 98 H005:2pz -0.0093 -0.0106 -0.0047 -0.0046 -0.0030 -0.0028 0.0013 99 H005:2px -0.0165 -0.0267 -0.0093 -0.0091 -0.0037 -0.0136 0.0217 100 H005:2py -0.0106 -0.0234 -0.0177 -0.0091 -0.0116 0.0043 0.0121 101 H005:2pz -0.0014 -0.0198 0.0205 0.0023 -0.0195 -0.0243 0.0177 102 H006:1s 0.2533 -0.1499 0.3897 0.0232 -0.0952 -0.4073 0.0887 103 H006:1s -0.0391 0.0128 0.0052 0.0554 -0.0339 -0.0624 0.0292 104 H006:1s -0.0072 -0.0219 0.0123 -0.0274 -0.0146 -0.0254 0.0192 105 H006:2px 0.0043 0.0045 0.0046 0.0033 -0.0007 0.0032 -0.0011 106 H006:2py -0.0096 0.0054 -0.0048 0.0025 0.0072 0.0041 -0.0056 107 H006:2pz 0.0117 -0.0046 0.0139 0.0018 -0.0017 -0.0096 -0.0008 108 H006:2px -0.0125 -0.0109 -0.0056 -0.0067 -0.0130 -0.0086 0.0111 109 H006:2py -0.0225 0.0072 -0.0347 -0.0172 0.0096 0.0211 -0.0114 110 H006:2pz 0.0105 -0.0099 0.0204 0.0018 -0.0193 -0.0300 0.0247 111 H007:1s -0.3841 0.2946 0.1833 -0.0916 -0.0580 -0.1916 0.3963 112 H007:1s 0.0440 -0.0250 -0.0022 0.0199 0.0114 -0.0291 0.1278 113 H007:1s 0.0026 0.0109 0.0309 0.0178 -0.0238 -0.0256 0.0121 114 H007:2px -0.0010 -0.0016 -0.0056 0.0001 -0.0015 -0.0066 -0.0016 115 H007:2py -0.0035 0.0023 0.0006 -0.0054 0.0009 -0.0001 0.0049 116 H007:2pz 0.0217 -0.0109 -0.0056 0.0009 -0.0001 0.0075 -0.0103 117 H007:2px -0.0123 0.0060 0.0137 -0.0072 0.0061 0.0087 0.0047 118 H007:2py -0.0028 -0.0179 0.0102 0.0088 0.0030 -0.0067 0.0051 119 H007:2pz 0.0217 -0.0220 -0.0104 -0.0113 -0.0245 0.0310 -0.0688 120 H008:1s 0.2216 -0.0694 -0.2012 0.1677 0.4498 -0.0919 0.3986 121 H008:1s -0.1044 0.0546 0.1315 -0.0327 -0.0318 0.0484 -0.0112 122 H008:1s 0.0076 0.0124 0.0123 0.0167 0.0024 0.0023 0.0007 123 H008:2px -0.0032 -0.0043 0.0052 0.0000 0.0037 0.0074 0.0020 124 H008:2py -0.0027 0.0010 0.0013 -0.0105 0.0025 -0.0019 -0.0060 125 H008:2pz 0.0130 -0.0015 -0.0093 0.0038 0.0150 -0.0023 0.0103 126 H008:2px 0.0064 0.0016 -0.0175 -0.0007 0.0066 -0.0052 0.0041 127 H008:2py -0.0018 -0.0055 -0.0039 0.0109 -0.0071 -0.0013 -0.0011 128 H008:2pz 0.0000 0.0178 0.0159 0.0084 0.0230 0.0000 0.0312 129 H009:1s 0.1829 0.1559 -0.1323 -0.4573 -0.0165 -0.2558 -0.3401 130 H009:1s -0.0946 -0.0417 -0.0086 0.0856 0.0097 0.0573 -0.0418 131 H009:1s -0.0036 -0.0033 -0.0158 -0.0030 0.0109 -0.0021 -0.0050 132 H009:2px 0.0046 0.0009 -0.0009 -0.0123 0.0040 -0.0007 -0.0080 133 H009:2py -0.0092 -0.0071 0.0046 0.0084 0.0075 0.0065 0.0087 134 H009:2pz -0.0074 -0.0030 0.0062 0.0049 -0.0063 0.0071 -0.0017 135 H009:2px -0.0002 0.0068 -0.0111 -0.0038 -0.0114 -0.0123 -0.0300 136 H009:2py 0.0001 -0.0016 0.0206 0.0090 -0.0167 0.0069 0.0249 137 H009:2pz 0.0031 -0.0101 0.0043 0.0025 0.0110 -0.0002 0.0180 138 H010:1s 0.1709 0.1514 -0.0739 0.3483 -0.4837 -0.0468 0.0290 139 H010:1s -0.0344 -0.1006 0.0271 -0.1075 0.0616 0.0649 -0.0284 140 H010:1s 0.0012 0.0000 -0.0072 0.0033 -0.0009 0.0001 -0.0086 141 H010:2px 0.0048 0.0016 0.0008 0.0107 -0.0082 0.0060 0.0023 142 H010:2py 0.0114 0.0075 -0.0052 0.0067 -0.0132 -0.0058 -0.0008 143 H010:2pz -0.0025 0.0010 0.0032 -0.0063 -0.0049 0.0025 -0.0079 144 H010:2px 0.0161 0.0013 -0.0065 -0.0091 -0.0141 -0.0013 -0.0065 145 H010:2py 0.0155 -0.0180 -0.0044 0.0031 -0.0146 0.0102 0.0010 146 H010:2pz 0.0037 0.0021 -0.0073 0.0086 0.0104 -0.0010 0.0127 Orbital 15 16 1 O001:1s -0.0011 -0.0041 2 O001:1s -0.0372 -0.1177 3 O001:1s 0.0003 -0.0216 4 O001:1s -0.0119 -0.0631 5 O001:2px 0.3489 -0.2742 6 O001:2py -0.0309 0.4095 7 O001:2pz 0.7104 -0.0015 8 O001:2px 0.0355 -0.0242 9 O001:2py -0.0047 0.0286 10 O001:2pz 0.0656 -0.0057 11 O001:2px 0.0522 -0.0320 12 O001:2py -0.0034 0.0252 13 O001:2pz 0.0876 -0.0113 14 O001:3d2- 0.0052 -0.0004 15 O001:3d1- 0.0074 0.0000 16 O001:3d0 0.0036 -0.0050 17 O001:3d1+ -0.0022 -0.0060 18 O001:3d2+ 0.0001 -0.0008 19 O001:3d2- 0.0134 -0.0089 20 O001:3d1- 0.0191 0.0013 21 O001:3d0 0.0155 -0.0090 22 O001:3d1+ -0.0053 -0.0029 23 O001:3d2+ -0.0048 -0.0030 24 C002:1s 0.0001 -0.0015 25 C002:1s -0.0074 -0.0555 26 C002:1s 0.0528 -0.0624 27 C002:1s -0.1190 0.0335 28 C002:2px 0.0240 0.4457 29 C002:2py -0.0118 -0.1562 30 C002:2pz -0.2438 -0.2298 31 C002:2px -0.0216 -0.0135 32 C002:2py -0.0231 0.0340 33 C002:2pz 0.0717 -0.0067 34 C002:2px 0.0121 0.0118 35 C002:2py 0.0163 -0.0034 36 C002:2pz -0.0349 -0.0026 37 C002:3d2- -0.0137 0.0084 38 C002:3d1- -0.0249 0.0100 39 C002:3d0 -0.0068 -0.0031 40 C002:3d1+ -0.0018 0.0190 41 C002:3d2+ -0.0175 -0.0259 42 C002:3d2- 0.0118 0.0051 43 C002:3d1- 0.0031 -0.0027 44 C002:3d0 -0.0023 0.0021 45 C002:3d1+ -0.0118 0.0022 46 C002:3d2+ -0.0009 -0.0109 47 C003:1s -0.0004 -0.0004 48 C003:1s 0.0099 -0.0319 49 C003:1s 0.0202 -0.0756 50 C003:1s 0.1819 -0.1077 51 C003:2px -0.1812 -0.1373 52 C003:2py -0.1016 -0.4915 53 C003:2pz -0.1879 0.0650 54 C003:2px -0.1022 0.0762 55 C003:2py 0.0018 0.0561 56 C003:2pz -0.0359 0.0158 57 C003:2px -0.0189 0.0034 58 C003:2py 0.0287 -0.0287 59 C003:2pz -0.0506 0.0256 60 C003:3d2- -0.0205 -0.0347 61 C003:3d1- -0.0059 0.0154 62 C003:3d0 -0.0249 0.0179 63 C003:3d1+ 0.0100 -0.0098 64 C003:3d2+ 0.0133 0.0035 65 C003:3d2- -0.0142 0.0054 66 C003:3d1- -0.0103 0.0010 67 C003:3d0 0.0580 -0.0143 68 C003:3d1+ 0.0303 -0.0242 69 C003:3d2+ -0.0149 0.0027 70 C004:1s 0.0023 -0.0014 71 C004:1s 0.0857 0.0017 72 C004:1s -0.0246 0.0410 73 C004:1s -0.0570 0.0346 74 C004:2px 0.2345 0.0541 75 C004:2py -0.0136 0.2066 76 C004:2pz 0.0998 -0.0243 77 C004:2px -0.1037 0.0530 78 C004:2py -0.0119 -0.0793 79 C004:2pz -0.0301 0.0325 80 C004:2px -0.0092 0.0148 81 C004:2py -0.0244 0.0036 82 C004:2pz -0.0072 0.0101 83 C004:3d2- -0.0049 -0.0223 84 C004:3d1- -0.0037 -0.0023 85 C004:3d0 -0.0034 0.0077 86 C004:3d1+ 0.0053 0.0005 87 C004:3d2+ 0.0066 0.0015 88 C004:3d2- 0.0150 0.0079 89 C004:3d1- -0.0066 -0.0131 90 C004:3d0 0.0170 -0.0207 91 C004:3d1+ 0.0122 0.0080 92 C004:3d2+ -0.0329 0.0123 93 H005:1s -0.1905 0.1712 94 H005:1s 0.0486 -0.0173 95 H005:1s 0.0146 -0.0003 96 H005:2px 0.0046 0.0025 97 H005:2py 0.0015 -0.0059 98 H005:2pz -0.0006 -0.0098 99 H005:2px -0.0008 -0.0071 100 H005:2py -0.0172 -0.0048 101 H005:2pz 0.0008 -0.0015 102 H006:1s 0.2539 0.0464 103 H006:1s -0.0157 -0.0293 104 H006:1s -0.0193 0.0042 105 H006:2px 0.0018 0.0077 106 H006:2py -0.0065 -0.0053 107 H006:2pz 0.0028 -0.0015 108 H006:2px -0.0019 -0.0089 109 H006:2py 0.0060 -0.0025 110 H006:2pz 0.0086 -0.0057 111 H007:1s -0.2175 0.1864 112 H007:1s 0.0108 -0.0042 113 H007:1s 0.0263 -0.0075 114 H007:2px -0.0022 -0.0028 115 H007:2py -0.0024 -0.0082 116 H007:2pz 0.0032 -0.0073 117 H007:2px 0.0130 0.0037 118 H007:2py -0.0087 0.0053 119 H007:2pz -0.0104 -0.0062 120 H008:1s -0.0515 0.1024 121 H008:1s -0.0882 0.0743 122 H008:1s -0.0014 0.0155 123 H008:2px 0.0035 0.0015 124 H008:2py 0.0008 0.0030 125 H008:2pz -0.0010 0.0039 126 H008:2px -0.0023 0.0002 127 H008:2py 0.0084 -0.0167 128 H008:2pz -0.0353 0.0263 129 H009:1s -0.0589 0.1529 130 H009:1s 0.0420 0.0562 131 H009:1s 0.0061 0.0097 132 H009:2px 0.0037 0.0044 133 H009:2py 0.0017 0.0001 134 H009:2pz 0.0039 -0.0027 135 H009:2px -0.0064 0.0134 136 H009:2py -0.0123 -0.0207 137 H009:2pz -0.0076 -0.0055 138 H010:1s -0.0757 -0.2666 139 H010:1s -0.0443 -0.0490 140 H010:1s -0.0247 -0.0095 141 H010:2px 0.0028 -0.0059 142 H010:2py -0.0023 -0.0047 143 H010:2pz 0.0019 -0.0007 144 H010:2px -0.0122 -0.0200 145 H010:2py -0.0080 -0.0315 146 H010:2pz -0.0010 -0.0027 >>>> Total CPU time used in SIRIUS : 50.43 seconds >>>> Total wall time used in SIRIUS : 323.00 seconds Date and time (Linux) : Wed Feb 21 10:34:40 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section Changes of defaults for WALK: ----------------------------- Walk type: Numerical differentiation Maximum number of iterations reset in numerical differentiation to 666 ***************************************************************** ******** Output from **START input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008383 Changes of defaults for WALK: ----------------------------- Walk type: Numerical differentiation Maximum number of iterations reset in numerical differentiation to 666 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 10:34:40 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** >>> Skip of TROINV is ignored because all GD vectors needed. Dependent and independent Cartesian coordinates ----------------------------------------------- Symmetry 1 O001 x - dependent O001 y - dependent O001 z - dependent C002 x - dependent C002 y - dependent C002 z - independent C003 x - dependent C003 y - independent C003 z - independent C004 x - independent C004 y - independent C004 z - independent H005 x - independent H005 y - independent H005 z - independent H006 x - independent H006 y - independent H006 z - independent H007 x - independent H007 y - independent H007 z - independent H008 x - independent H008 y - independent H008 z - independent H009 x - independent H009 y - independent H009 z - independent H010 x - independent H010 y - independent H010 z - independent Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.46 TOTAL TIME IN TRACD,SORTB,TRAAB 61.16 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds ************************** *** Output from TROINV *** ************************** *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 10:46:31 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346674089 au (Hartrees) -5222.80782987 eV -503924.3969 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240745 au Mass-velocity correction: -0.4767268936 au Total relativistic correction: -0.0956028191 au (0.0498%) Non-relativistic + relativistic energy: -192.0302702280 au Dipole moment ------------- 0.894437 au 2.273432 Debye Dipole moment components ------------------------ au Debye x -0.36847158 -0.93656123 y 0.75364136 1.91556506 z 0.31027524 0.78864090 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612012 -0.3801748 0.4596616 Ey 0.1034889 -0.0594565 0.6906081 Ez -0.6291583 -0.7541742 0.1155163 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614845 -0.3754085 0.4591791 Ey 0.1021616 -0.0591063 0.6899798 Ez -0.6274326 -0.7514980 0.1149801 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020011 Beta (No-London) : 0.021837 Optical rotation (London) : 16.351047 Optical rotation (No-London) : 17.843280 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.988972E-12 - found for element 141 133 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Energy at reference geometry: -191.9346674089 Analytical gradient at reference geometry ----------------------------------------- Zero matrix. Analytical Hessian at reference geometry ---------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* Polarizability tensor at reference geometry ------------------------------------------- frequency:0.0856 Column 1 Column 2 Column 3 1 45.11715291 2.65035410 -1.15466453 2 2.65035410 37.18207927 -0.77012059 3 -1.15466452 -0.77012059 36.64333457 Non-London G tensor at reference geometry ----------------------------------------- frequency:0.0856 Column 1 Column 2 Column 3 1 -0.06148449 -0.37540849 0.45917913 2 0.10216162 -0.05910633 0.68997981 3 -0.62743259 -0.75149799 0.11498013 London G tensor at reference geometry ------------------------------------- frequency:0.0856 Column 1 Column 2 Column 3 1 -0.06120124 -0.38017477 0.45966159 2 0.10348892 -0.05945650 0.69060807 3 -0.62915834 -0.75417417 0.11551626 A tensor at reference geometry ------------------------------ frequency:0.0856 Column 1 Column 2 Column 3 Column 4 1 -32.93806147 26.13766203 6.75073357 26.13766203 2 0.22909992 -11.44295089 -0.62657977 -11.44295089 3 4.24107267 1.07600313 -19.98723311 1.07600313 Column 5 Column 6 Column 7 Column 8 1 19.67533725 2.61625275 6.75073357 2.61625275 2 7.31165850 -6.76723334 -0.62657977 -6.76723334 3 -10.43700517 20.14084010 -19.98723311 20.14084010 Column 9 1 13.26272422 2 -7.54075841 3 6.19593250 Rayleigh properties for parent molecule (in A**6) ------------------------------------------------- frequency: 0.085645 a.u. = 532.00 nm ---------------------------------- ** Intensities and Depol. Ratio for circular polarized incident light ** Alpha**2 Beta(a)**2 Pol.Int. Depol.Int. Dep.Ratio 34.5175 2.0725 1567.7936 12.4351 0.0079 ** Optical active Invariants (*E6) ** a*Gm(Lon) a*Gm(noL) Beta(G)**2 (Lon/NoLon) Beta(A)**2 -10.8882 -11.8818 -246.0918 -244.8180 -58.2823 ** Difference parameters L-R (1st line) and chirality number (2nd line,*E3) ** DELTApar(Lon) DELTAperp(Lon) DELTA0(Lon) DELTA180(Lon) -0.005440 -0.009084 -0.010844 -0.025490 -0.218733 -0.002897 -0.001729 -0.004065 CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 52 seconds - End of Static Property Section Energy: -191.934667 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 1 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093999 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5640190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433117 0.000000 C003 : 1.435644 1.470146 0.000000 C004 : 2.504485 2.609373 1.507938 0.000000 H005 : 2.141909 1.090733 2.227759 3.554039 0.000000 H006 : 2.140434 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121978 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691483 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.418350 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.912313 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433117 bond distance: C003 O001 1.435644 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.657 bond angle: O001 C002 C003 59.256 bond angle: O001 C002 H005 115.466 bond angle: O001 C002 H006 115.321 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.087 bond angle: O001 C003 C004 116.583 bond angle: O001 C003 H007 113.422 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893604 0.998841 -0.044100 -0.019272 IB 76.319512 0.046011 0.992457 0.113627 IC 85.557376 0.014115 -0.114383 0.993336 Rotational constants -------------------- A B C 18118.0967 6621.8847 5906.9016 MHz 0.604355 0.220882 0.197033 cm-1 Nuclear repulsion energy : 124.386824772707 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440970 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.81 seconds >>>> Total CPU time used in HERMIT: 25.95 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 10:46:59 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440970 NUMBER OF INTEGRALS SORTED 57440970 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.70 SEC. TIME IN SUP1 : 11.11 SEC. TOTAL TIME : 28.33 SEC. >>> Time used in FRMSUP is 28.33 seconds 1 -191.934492507331 8.79501D-02 1.75D-04 1 2 -191.934658719766 5.20305D-03 -1.66D-04 2 3 -191.934659845918 1.00128D-03 -1.13D-06 3 4 -191.934659879908 5.69326D-04 -3.40D-08 4 5 -191.934659895357 5.24061D-05 -1.54D-08 5 6 -191.934659895716 2.03904D-05 -3.60D-10 6 7 -191.934659895759 5.32259D-06 -4.23D-11 7 8 -191.934659895762 1.65414D-06 -3.64D-12 8 9 -191.934659895764 5.37582D-07 -1.48D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660571 -11.29583985 -11.28878791 -11.23492792 -1.40993605 -1.01239282 -0.90887909 -0.81506321 -0.69467056 -0.64286711 -0.58551256 -0.56123143 -0.52443489 -0.51613851 -0.44472633 -0.43209111 0.03545062 0.04637877 0.04744126 0.05765746 0.06779925 E(LUMO) : 0.03545062 au (symmetry 1) - E(HOMO) : -0.43209111 au (symmetry 1) ------------------------------------------ gap : 0.46754172 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.51318D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934659895764 Nuclear repulsion: 124.386824772707 Electronic energy: -316.321484668471 Final gradient norm: 0.000000537582 Date and time (Linux) : Wed Feb 21 10:52:02 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.96 seconds >>>> Total wall time used in SIRIUS : 303.00 seconds Date and time (Linux) : Wed Feb 21 10:52:02 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093999 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 10:52:05 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00799997 0.02033390 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.43 TOTAL TIME IN TRACD,SORTB,TRAAB 61.01 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 11:04:02 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5640190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346598958 au (Hartrees) -5222.80762543 eV -503924.3772 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811242396 au Mass-velocity correction: -0.4767270336 au Total relativistic correction: -0.0956027941 au (0.0498%) Non-relativistic + relativistic energy: -192.0302626898 au Dipole moment ------------- 0.894853 au 2.274489 Debye Dipole moment components ------------------------ au Debye x -0.36907130 -0.93808557 y 0.75382026 1.91601978 z 0.31032746 0.78877364 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613834 -0.3803155 0.4595287 Ey 0.1035529 -0.0593496 0.6908770 Ez -0.6289488 -0.7542665 0.1155666 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616645 -0.3755530 0.4590488 Ey 0.1022298 -0.0590012 0.6902562 Ez -0.6272230 -0.7515956 0.1150313 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020108 Beta (No-London) : 0.021929 Optical rotation (London) : 16.430192 Optical rotation (No-London) : 17.918442 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433117 0.000000 C003 : 1.435644 1.470146 0.000000 C004 : 2.504485 2.609373 1.507938 0.000000 H005 : 2.141909 1.090733 2.227759 3.554039 0.000000 H006 : 2.140434 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121978 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691483 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.418350 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.912313 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433117 bond distance: C003 O001 1.435644 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.657 bond angle: O001 C002 C003 59.256 bond angle: O001 C002 H005 115.466 bond angle: O001 C002 H006 115.321 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.087 bond angle: O001 C003 C004 116.583 bond angle: O001 C003 H007 113.422 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.656942E-12 - found for element 135 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007513183987840 -0.007513183987840 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 57 seconds - End of Static Property Section Energy: -191.934660 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 2 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093448 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5620190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433278 0.000000 C003 : 1.434921 1.470146 0.000000 C004 : 2.503496 2.609373 1.507938 0.000000 H005 : 2.142426 1.090733 2.227759 3.554039 0.000000 H006 : 2.140499 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121488 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690601 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417447 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911257 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433278 bond distance: C003 O001 1.434921 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.670 bond angle: O001 C002 C003 59.220 bond angle: O001 C002 H005 115.499 bond angle: O001 C002 H006 115.314 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.110 bond angle: O001 C003 C004 116.554 bond angle: O001 C003 H007 113.434 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894815 0.998853 -0.043862 -0.019207 IB 76.292043 0.045767 0.992465 0.113663 IC 85.530986 0.014076 -0.114411 0.993334 Rotational constants -------------------- A B C 18117.3097 6624.2689 5908.7242 MHz 0.604328 0.220962 0.197094 cm-1 Nuclear repulsion energy : 124.399035742025 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.72 seconds >>>> Total CPU time used in HERMIT: 25.85 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 11:04:29 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.39 SEC. TIME IN SUP1 : 10.22 SEC. TOTAL TIME : 28.13 SEC. >>> Time used in FRMSUP is 28.13 seconds 1 -191.934005024268 1.75915D-01 6.55D-04 1 2 -191.934669972248 1.04514D-02 -6.65D-04 2 3 -191.934674498449 2.17214D-03 -4.53D-06 3 4 -191.934674662575 1.16562D-03 -1.64D-07 4 5 -191.934674727553 1.09068D-04 -6.50D-08 5 6 -191.934674728988 4.50831D-05 -1.44D-09 6 7 -191.934674729205 1.06467D-05 -2.17D-10 7 8 -191.934674729231 3.44689D-06 -2.64D-11 8 9 -191.934674729233 1.18457D-06 -2.10D-12 9 10 -191.934674729232 2.92724D-07 1.19D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662311 -11.29579401 -11.28880065 -11.23487549 -1.41014750 -1.01231895 -0.90892406 -0.81507070 -0.69472323 -0.64291049 -0.58556024 -0.56119810 -0.52442110 -0.51619072 -0.44473325 -0.43207376 0.03545459 0.04637987 0.04744241 0.05766234 0.06779918 E(LUMO) : 0.03545459 au (symmetry 1) - E(HOMO) : -0.43207376 au (symmetry 1) ------------------------------------------ gap : 0.46752835 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.48335D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934674729232 Nuclear repulsion: 124.399035742025 Electronic energy: -316.333710471257 Final gradient norm: 0.000000292724 Date and time (Linux) : Wed Feb 21 11:09:25 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.35 seconds >>>> Total wall time used in SIRIUS : 296.00 seconds Date and time (Linux) : Wed Feb 21 11:09:25 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093448 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 11:09:26 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00800003 -0.02033404 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.54 TOTAL TIME IN TRACD,SORTB,TRAAB 61.41 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 11:21:12 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5620190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346747292 au (Hartrees) -5222.80802907 eV -503924.4161 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239100 au Mass-velocity correction: -0.4767267546 au Total relativistic correction: -0.0956028446 au (0.0498%) Non-relativistic + relativistic energy: -192.0302775738 au Dipole moment ------------- 0.894021 au 2.272376 Debye Dipole moment components ------------------------ au Debye x -0.36787216 -0.93503766 y 0.75346266 1.91511085 z 0.31022316 0.78850853 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610194 -0.3800345 0.4597938 Ey 0.1034251 -0.0595632 0.6903390 Ez -0.6293678 -0.7540817 0.1154661 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613049 -0.3752645 0.4593089 Ey 0.1020936 -0.0592113 0.6897033 Ez -0.6276420 -0.7514003 0.1149291 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019914 Beta (No-London) : 0.021745 Optical rotation (London) : 16.271833 Optical rotation (No-London) : 17.768059 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433278 0.000000 C003 : 1.434921 1.470146 0.000000 C004 : 2.503496 2.609373 1.507938 0.000000 H005 : 2.142426 1.090733 2.227759 3.554039 0.000000 H006 : 2.140499 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121488 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690601 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417447 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911257 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433278 bond distance: C003 O001 1.434921 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.670 bond angle: O001 C002 C003 59.220 bond angle: O001 C002 H005 115.499 bond angle: O001 C002 H006 115.314 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.110 bond angle: O001 C003 C004 116.554 bond angle: O001 C003 H007 113.434 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.874566E-12 - found for element 141 133 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central Largest difference: 7.4D-03 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % TOTAL 00:03:46 100 % >>>> Total CPU time used in ABACUS: 3 minutes 46 seconds >>>> Total wall time used in ABACUS: 11 minutes 46 seconds - End of Static Property Section Energy: -191.934675 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 3 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072169 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4909311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.432678 0.000000 C003 : 1.435005 1.470146 0.000000 C004 : 2.503803 2.609373 1.507938 0.000000 H005 : 2.141755 1.090733 2.227759 3.554039 0.000000 H006 : 2.139970 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121600 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690821 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417637 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911793 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.432678 bond distance: C003 O001 1.435005 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.682 bond angle: O001 C002 C003 59.237 bond angle: O001 C002 H005 115.487 bond angle: O001 C002 H006 115.314 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.572 bond angle: O001 C003 H007 113.438 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.882103 0.998854 -0.043834 -0.019235 IB 76.305439 0.045742 0.992473 0.113598 IC 85.531195 0.014111 -0.114348 0.993341 Rotational constants -------------------- A B C 18125.5701 6623.1060 5908.7098 MHz 0.604604 0.220923 0.197093 cm-1 Nuclear repulsion energy : 124.404712296585 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440972 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.76 seconds >>>> Total CPU time used in HERMIT: 25.89 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 11:21:39 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440972 NUMBER OF INTEGRALS SORTED 57440972 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.74 SEC. TIME IN SUP1 : 10.57 SEC. TOTAL TIME : 27.88 SEC. >>> Time used in FRMSUP is 27.88 seconds 1 -191.934349056173 1.24339D-01 3.26D-04 1 2 -191.934685911656 7.45595D-03 -3.37D-04 2 3 -191.934688236520 1.39700D-03 -2.32D-06 3 4 -191.934688305108 7.95792D-04 -6.86D-08 4 5 -191.934688335083 7.60272D-05 -3.00D-08 5 6 -191.934688335721 3.04795D-05 -6.37D-10 6 7 -191.934688335813 5.52256D-06 -9.21D-11 7 8 -191.934688335818 1.66322D-06 -5.74D-12 8 9 -191.934688335821 5.67704D-07 -2.96D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661999 -11.29579232 -11.28875456 -11.23489056 -1.41032180 -1.01234036 -0.90884491 -0.81511695 -0.69477320 -0.64296647 -0.58556441 -0.56125062 -0.52445253 -0.51621669 -0.44471594 -0.43203904 0.03545767 0.04638092 0.04744493 0.05766115 0.06780155 E(LUMO) : 0.03545767 au (symmetry 1) - E(HOMO) : -0.43203904 au (symmetry 1) ------------------------------------------ gap : 0.46749671 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.36066D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934688335821 Nuclear repulsion: 124.404712296585 Electronic energy: -316.339400632407 Final gradient norm: 0.000000567704 Date and time (Linux) : Wed Feb 21 11:27:13 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.56 seconds >>>> Total wall time used in SIRIUS : 334.00 seconds Date and time (Linux) : Wed Feb 21 11:27:13 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072169 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 11:27:13 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00799998 0.02033392 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 33.46 TOTAL TIME IN TRACD,SORTB,TRAAB 61.16 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 11:38:59 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4909311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346883358 au (Hartrees) -5222.80839932 eV -503924.4519 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811234772 au Mass-velocity correction: -0.4767262935 au Total relativistic correction: -0.0956028163 au (0.0498%) Non-relativistic + relativistic energy: -192.0302911521 au Dipole moment ------------- 0.893520 au 2.271102 Debye Dipole moment components ------------------------ au Debye x -0.36824606 -0.93598801 y 0.75274635 1.91329018 z 0.31007444 0.78813054 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610117 -0.3803021 0.4599045 Ey 0.1037131 -0.0596829 0.6915051 Ez -0.6293252 -0.7543505 0.1155966 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612948 -0.3755353 0.4594192 Ey 0.1023876 -0.0593335 0.6908818 Ez -0.6275940 -0.7516749 0.1150609 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019841 Beta (No-London) : 0.021669 Optical rotation (London) : 16.212644 Optical rotation (No-London) : 17.705706 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.432678 0.000000 C003 : 1.435005 1.470146 0.000000 C004 : 2.503803 2.609373 1.507938 0.000000 H005 : 2.141755 1.090733 2.227759 3.554039 0.000000 H006 : 2.139970 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121600 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690821 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417637 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911793 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.432678 bond distance: C003 O001 1.435005 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.682 bond angle: O001 C002 C003 59.237 bond angle: O001 C002 H005 115.487 bond angle: O001 C002 H006 115.314 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.572 bond angle: O001 C003 H007 113.438 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.130363E-11 - found for element 141 133 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.020926873474991 0.020926873474991 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 50 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 47 seconds - End of Static Property Section Energy: -191.934688 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 4 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072721 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4929311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433716 0.000000 C003 : 1.435560 1.470146 0.000000 C004 : 2.504179 2.609373 1.507938 0.000000 H005 : 2.142580 1.090733 2.227759 3.554039 0.000000 H006 : 2.140964 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121867 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691263 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.418159 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911777 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433716 bond distance: C003 O001 1.435560 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.644 bond angle: O001 C002 C003 59.240 bond angle: O001 C002 H005 115.479 bond angle: O001 C002 H006 115.321 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.116 bond angle: O001 C003 C004 116.565 bond angle: O001 C003 H007 113.419 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.906322 0.998841 -0.044129 -0.019243 IB 76.306110 0.046037 0.992449 0.113692 IC 85.557168 0.014081 -0.114446 0.993330 Rotational constants -------------------- A B C 18109.8393 6623.0477 5906.9160 MHz 0.604079 0.220921 0.197034 cm-1 Nuclear repulsion energy : 124.381152736317 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440976 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.71 seconds >>>> Total CPU time used in HERMIT: 25.85 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 11:39:27 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440976 NUMBER OF INTEGRALS SORTED 57440976 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.05 SEC. TIME IN SUP1 : 10.93 SEC. TOTAL TIME : 28.54 SEC. >>> Time used in FRMSUP is 28.54 seconds 1 -191.933962162510 1.82107D-01 7.26D-04 1 2 -191.934640238649 1.13700D-02 -6.78D-04 2 3 -191.934645277081 4.30318D-03 -5.04D-06 3 4 -191.934646043673 1.15837D-03 -7.67D-07 4 5 -191.934646113369 1.35971D-04 -6.97D-08 5 6 -191.934646115247 5.20610D-05 -1.88D-09 6 7 -191.934646115571 1.01108D-05 -3.24D-10 7 8 -191.934646115586 3.05584D-06 -1.52D-11 8 9 -191.934646115591 1.05271D-06 -5.40D-12 9 10 -191.934646115589 3.15285D-07 2.79D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660889 -11.29584152 -11.28883416 -11.23491295 -1.40976196 -1.01237149 -0.90895822 -0.81501713 -0.69462075 -0.64281126 -0.58550857 -0.56117897 -0.52440400 -0.51611181 -0.44474364 -0.43212586 0.03544754 0.04637771 0.04743874 0.05765866 0.06779689 E(LUMO) : 0.03544754 au (symmetry 1) - E(HOMO) : -0.43212586 au (symmetry 1) ------------------------------------------ gap : 0.46757339 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 4.22202D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934646115589 Nuclear repulsion: 124.381152736317 Electronic energy: -316.315798851906 Final gradient norm: 0.000000315285 Date and time (Linux) : Wed Feb 21 11:44:58 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.75 seconds >>>> Total wall time used in SIRIUS : 331.00 seconds Date and time (Linux) : Wed Feb 21 11:44:58 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072721 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 11:44:59 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00800002 -0.02033402 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 36.90 TOTAL TIME IN TRACD,SORTB,TRAAB 61.79 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 57 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 11:56:41 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4929311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346461156 au (Hartrees) -5222.80725045 eV -503924.3410 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811246720 au Mass-velocity correction: -0.4767274944 au Total relativistic correction: -0.0956028224 au (0.0498%) Non-relativistic + relativistic energy: -192.0302489380 au Dipole moment ------------- 0.895354 au 2.275762 Debye Dipole moment components ------------------------ au Debye x -0.36869710 -0.93713444 y 0.75453657 1.91784045 z 0.31047588 0.78915088 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613911 -0.3800477 0.4594184 Ey 0.1032651 -0.0592301 0.6897098 Ez -0.6289916 -0.7539975 0.1154362 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616745 -0.3752819 0.4589387 Ey 0.1019360 -0.0588791 0.6890766 Ez -0.6272713 -0.7513207 0.1148996 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020180 Beta (No-London) : 0.022005 Optical rotation (London) : 16.489404 Optical rotation (No-London) : 17.980809 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433716 0.000000 C003 : 1.435560 1.470146 0.000000 C004 : 2.504179 2.609373 1.507938 0.000000 H005 : 2.142580 1.090733 2.227759 3.554039 0.000000 H006 : 2.140964 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121867 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691263 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.418159 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911777 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433716 bond distance: C003 O001 1.435560 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.644 bond angle: O001 C002 C003 59.240 bond angle: O001 C002 H005 115.479 bond angle: O001 C002 H006 115.321 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.116 bond angle: O001 C003 C004 116.565 bond angle: O001 C003 H007 113.419 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.119171E-11 - found for element 34 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 48 % LNRABA 00:01:57 51 % TOTAL 00:03:48 100 % >>>> Total CPU time used in ABACUS: 3 minutes 48 seconds >>>> Total wall time used in ABACUS: 11 minutes 42 seconds - End of Static Property Section Energy: -191.934646 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 5 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008107 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4576081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433130 0.000000 C003 : 1.435013 1.470146 0.000000 C004 : 2.503971 2.609373 1.507938 0.000000 H005 : 2.141960 1.090733 2.227759 3.554039 0.000000 H006 : 2.140645 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121284 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691233 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417809 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911751 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433130 bond distance: C003 O001 1.435013 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.671 bond angle: O001 C002 C003 59.227 bond angle: O001 C002 H005 115.470 bond angle: O001 C002 H006 115.338 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.101 bond angle: O001 C003 C004 116.584 bond angle: O001 C003 H007 113.410 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.890445 0.998850 -0.043977 -0.019119 IB 76.303157 0.045861 0.992540 0.112965 IC 85.542500 0.014008 -0.113712 0.993415 Rotational constants -------------------- A B C 18120.1488 6623.3040 5907.9289 MHz 0.604423 0.220930 0.197067 cm-1 Nuclear repulsion energy : 124.397556247859 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440972 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.80 seconds >>>> Total CPU time used in HERMIT: 25.93 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 11:57:09 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440972 NUMBER OF INTEGRALS SORTED 57440972 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.32 SEC. TIME IN SUP1 : 10.91 SEC. TOTAL TIME : 27.82 SEC. >>> Time used in FRMSUP is 27.82 seconds 1 -191.934355158081 1.24674D-01 2.91D-04 1 2 -191.934673906063 7.91317D-03 -3.19D-04 2 3 -191.934676360789 3.08130D-03 -2.45D-06 3 4 -191.934676757655 7.83633D-04 -3.97D-07 4 5 -191.934676790037 1.05063D-04 -3.24D-08 5 6 -191.934676791110 3.99266D-05 -1.07D-09 6 7 -191.934676791319 8.41503D-06 -2.10D-10 7 8 -191.934676791334 2.84127D-06 -1.49D-11 8 9 -191.934676791336 9.76177D-07 -1.82D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661975 -11.29579605 -11.28878730 -11.23489696 -1.41016142 -1.01234406 -0.90889286 -0.81508054 -0.69472856 -0.64292524 -0.58554761 -0.56121268 -0.52448169 -0.51616239 -0.44470779 -0.43208207 0.03545547 0.04638040 0.04744219 0.05766033 0.06780104 E(LUMO) : 0.03545547 au (symmetry 1) - E(HOMO) : -0.43208207 au (symmetry 1) ------------------------------------------ gap : 0.46753754 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -3.06757D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934676791336 Nuclear repulsion: 124.397556247859 Electronic energy: -316.332233039195 Final gradient norm: 0.000000976177 Date and time (Linux) : Wed Feb 21 12:02:53 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.64 seconds >>>> Total wall time used in SIRIUS : 344.00 seconds Date and time (Linux) : Wed Feb 21 12:02:53 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008107 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 12:02:54 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00800001 0.02033399 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.69 TOTAL TIME IN TRACD,SORTB,TRAAB 61.27 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 12:14:37 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4576081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346767913 au (Hartrees) -5222.80808518 eV -503924.4215 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811238266 au Mass-velocity correction: -0.4767266453 au Total relativistic correction: -0.0956028187 au (0.0498%) Non-relativistic + relativistic energy: -192.0302796101 au Dipole moment ------------- 0.894064 au 2.272485 Debye Dipole moment components ------------------------ au Debye x -0.36839338 -0.93636246 y 0.75344098 1.91505573 z 0.30978072 0.78738396 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610798 -0.3798578 0.4599167 Ey 0.1032677 -0.0595981 0.6907070 Ez -0.6293535 -0.7543588 0.1155370 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613624 -0.3750880 0.4594315 Ey 0.1019362 -0.0592498 0.6900751 Ez -0.6276285 -0.7516786 0.1150008 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020009 Beta (No-London) : 0.021840 Optical rotation (London) : 16.349346 Optical rotation (No-London) : 17.845611 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433130 0.000000 C003 : 1.435013 1.470146 0.000000 C004 : 2.503971 2.609373 1.507938 0.000000 H005 : 2.141960 1.090733 2.227759 3.554039 0.000000 H006 : 2.140645 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121284 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691233 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417809 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911751 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433130 bond distance: C003 O001 1.435013 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.671 bond angle: O001 C002 C003 59.227 bond angle: O001 C002 H005 115.470 bond angle: O001 C002 H006 115.338 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.101 bond angle: O001 C003 C004 116.584 bond angle: O001 C003 H007 113.410 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.806265E-12 - found for element 141 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009382388213908 0.009382388213908 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 44 seconds - End of Static Property Section Energy: -191.934677 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 6 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008659 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4596081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433264 0.000000 C003 : 1.435552 1.470146 0.000000 C004 : 2.504011 2.609373 1.507938 0.000000 H005 : 2.142375 1.090733 2.227759 3.554039 0.000000 H006 : 2.140289 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.122183 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690851 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417988 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911819 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433264 bond distance: C003 O001 1.435552 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.655 bond angle: O001 C002 C003 59.249 bond angle: O001 C002 H005 115.496 bond angle: O001 C002 H006 115.297 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.096 bond angle: O001 C003 C004 116.553 bond angle: O001 C003 H007 113.446 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.897980 0.998845 -0.043986 -0.019360 IB 76.308388 0.045918 0.992382 0.114325 IC 85.545866 0.014183 -0.115082 0.993255 Rotational constants -------------------- A B C 18115.2541 6622.8500 5907.6964 MHz 0.604260 0.220914 0.197060 cm-1 Nuclear repulsion energy : 124.388301439452 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440975 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.70 seconds >>>> Total CPU time used in HERMIT: 25.83 seconds >>>> Total wall time used in HERMIT: 26.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 12:15:04 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440975 NUMBER OF INTEGRALS SORTED 57440975 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.22 SEC. TIME IN SUP1 : 10.63 SEC. TOTAL TIME : 27.38 SEC. >>> Time used in FRMSUP is 27.38 seconds 1 -191.934179747681 1.36468D-01 4.97D-04 1 2 -191.934654016081 9.20419D-03 -4.74D-04 2 3 -191.934657699760 1.74742D-03 -3.68D-06 3 4 -191.934657812984 9.43440D-04 -1.13D-07 4 5 -191.934657856476 1.07331D-04 -4.35D-08 5 6 -191.934657858108 4.42125D-05 -1.63D-09 6 7 -191.934657858355 1.18901D-05 -2.48D-10 7 8 -191.934657858382 3.54381D-06 -2.69D-11 8 9 -191.934657858387 1.10009D-06 -4.55D-12 9 10 -191.934657858384 3.00177D-07 2.50D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660916 -11.29583768 -11.28880151 -11.23490645 -1.40992210 -1.01236770 -0.90891032 -0.81505338 -0.69466524 -0.64285236 -0.58552512 -0.56121689 -0.52437443 -0.51616667 -0.44475184 -0.43208287 0.03544974 0.04637823 0.04744147 0.05765947 0.06779740 E(LUMO) : 0.03544974 au (symmetry 1) - E(HOMO) : -0.43208287 au (symmetry 1) ------------------------------------------ gap : 0.46753261 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 1.89330D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934657858384 Nuclear repulsion: 124.388301439452 Electronic energy: -316.322959297837 Final gradient norm: 0.000000300177 Date and time (Linux) : Wed Feb 21 12:20:13 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.57 seconds >>>> Total wall time used in SIRIUS : 309.00 seconds Date and time (Linux) : Wed Feb 21 12:20:13 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008659 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 12:20:15 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00799999 -0.02033395 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 36.41 TOTAL TIME IN TRACD,SORTB,TRAAB 60.72 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 12:32:26 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4596081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346578584 au (Hartrees) -5222.80756999 eV -503924.3718 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811243226 au Mass-velocity correction: -0.4767271421 au Total relativistic correction: -0.0956028195 au (0.0498%) Non-relativistic + relativistic energy: -192.0302606779 au Dipole moment ------------- 0.894810 au 2.274379 Debye Dipole moment components ------------------------ au Debye x -0.36854960 -0.93675953 y 0.75384217 1.91607547 z 0.31076951 0.78989721 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613228 -0.3804920 0.4594065 Ey 0.1037104 -0.0593146 0.6905089 Ez -0.6289629 -0.7539893 0.1154954 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616068 -0.3757292 0.4589268 Ey 0.1023874 -0.0589625 0.6898843 Ez -0.6272364 -0.7513171 0.1149594 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020013 Beta (No-London) : 0.021834 Optical rotation (London) : 16.352793 Optical rotation (No-London) : 17.840984 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433264 0.000000 C003 : 1.435552 1.470146 0.000000 C004 : 2.504011 2.609373 1.507938 0.000000 H005 : 2.142375 1.090733 2.227759 3.554039 0.000000 H006 : 2.140289 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.122183 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.690851 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417988 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911819 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433264 bond distance: C003 O001 1.435552 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.655 bond angle: O001 C002 C003 59.249 bond angle: O001 C002 H005 115.496 bond angle: O001 C002 H006 115.297 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.096 bond angle: O001 C003 C004 116.553 bond angle: O001 C003 H007 113.446 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.154499E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: O001 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 12 minutes 12 seconds - End of Static Property Section Energy: -191.934658 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 7 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093930 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9758884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433278 0.000000 C003 : 1.435282 1.470577 0.000000 C004 : 2.503991 2.609892 1.507938 0.000000 H005 : 2.142167 1.090330 2.227759 3.554039 0.000000 H006 : 2.140467 1.091026 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196980 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732504 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.172158 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.443343 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433278 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470577 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090330 bond distance: H006 C002 1.091026 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.681 bond angle: O001 C002 C003 59.226 bond angle: O001 C002 H005 115.504 bond angle: O001 C002 H006 115.309 bond angle: C003 C002 H005 120.167 bond angle: C003 C002 H006 119.395 bond angle: H005 C002 H006 115.070 bond angle: O001 C003 C002 59.092 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.379 bond angle: C002 C003 H007 117.210 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894590 0.998851 -0.043885 -0.019239 IB 76.318018 0.045793 0.992465 0.113650 IC 85.556844 0.014107 -0.114400 0.993335 Rotational constants -------------------- A B C 18117.4561 6622.0143 5906.9384 MHz 0.604333 0.220887 0.197034 cm-1 Nuclear repulsion energy : 124.386962241269 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.70 seconds >>>> Total CPU time used in HERMIT: 25.82 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 12:32:54 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.26 SEC. TIME IN SUP1 : 10.51 SEC. TOTAL TIME : 27.30 SEC. >>> Time used in FRMSUP is 27.30 seconds 1 -191.932259169592 3.15641D-01 2.40D-03 1 2 -191.934647679583 1.67620D-02 -2.39D-03 2 3 -191.934659761922 2.69951D-03 -1.21D-05 3 4 -191.934659990746 1.63037D-03 -2.29D-07 4 5 -191.934660115160 1.01846D-04 -1.24D-07 5 6 -191.934660116482 2.91073D-05 -1.32D-09 6 7 -191.934660116594 1.09126D-05 -1.12D-10 7 8 -191.934660116614 2.86991D-06 -2.00D-11 8 9 -191.934660116616 9.86829D-07 -1.88D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662934 -11.29583047 -11.28879458 -11.23490215 -1.40998090 -1.01233367 -0.90889815 -0.81505530 -0.69470522 -0.64283353 -0.58556275 -0.56123014 -0.52446876 -0.51620327 -0.44473439 -0.43196850 0.03545388 0.04637776 0.04744584 0.05766207 0.06779747 E(LUMO) : 0.03545388 au (symmetry 1) - E(HOMO) : -0.43196850 au (symmetry 1) ------------------------------------------ gap : 0.46742238 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -2.25823D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934660116616 Nuclear repulsion: 124.386962241269 Electronic energy: -316.321622357885 Final gradient norm: 0.000000986829 Date and time (Linux) : Wed Feb 21 12:38:37 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.05 seconds >>>> Total wall time used in SIRIUS : 343.00 seconds Date and time (Linux) : Wed Feb 21 12:38:37 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093930 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 12:38:38 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00599997 0.01525041 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.87 TOTAL TIME IN TRACD,SORTB,TRAAB 61.78 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 12:50:21 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9758884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346601166 au (Hartrees) -5222.80763144 eV -503924.3778 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239384 au Mass-velocity correction: -0.4767266132 au Total relativistic correction: -0.0956026748 au (0.0498%) Non-relativistic + relativistic energy: -192.0302627914 au Dipole moment ------------- 0.894324 au 2.273144 Debye Dipole moment components ------------------------ au Debye x -0.36824794 -0.93599280 y 0.75359245 1.91544074 z 0.31033388 0.78878997 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0606131 -0.3807798 0.4597017 Ey 0.1036894 -0.0597688 0.6906343 Ez -0.6291928 -0.7543051 0.1153549 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0609000 -0.3760062 0.4592126 Ey 0.1023589 -0.0594169 0.6899998 Ez -0.6274632 -0.7516277 0.1148192 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019565 Beta (No-London) : 0.021397 Optical rotation (London) : 15.987225 Optical rotation (No-London) : 17.483895 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433278 0.000000 C003 : 1.435282 1.470577 0.000000 C004 : 2.503991 2.609892 1.507938 0.000000 H005 : 2.142167 1.090330 2.227759 3.554039 0.000000 H006 : 2.140467 1.091026 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196980 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732504 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.172158 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.443343 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433278 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470577 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090330 bond distance: H006 C002 1.091026 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.681 bond angle: O001 C002 C003 59.226 bond angle: O001 C002 H005 115.504 bond angle: O001 C002 H006 115.309 bond angle: C003 C002 H005 120.167 bond angle: C003 C002 H006 119.395 bond angle: H005 C002 H006 115.070 bond angle: O001 C003 C002 59.092 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.379 bond angle: C002 C003 H007 117.210 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.967892E-12 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.007292331730469 -0.007292331730469 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 43 seconds - End of Static Property Section Energy: -191.934660 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 8 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093516 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9738884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433117 0.000000 C003 : 1.435282 1.469715 0.000000 C004 : 2.503991 2.608855 1.507938 0.000000 H005 : 2.142167 1.091135 2.227759 3.554039 0.000000 H006 : 2.140467 1.090942 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196402 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731551 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171112 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442383 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433117 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469715 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091135 bond distance: H006 C002 1.090942 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.645 bond angle: O001 C002 C003 59.250 bond angle: O001 C002 H005 115.461 bond angle: O001 C002 H006 115.327 bond angle: C003 C002 H005 120.178 bond angle: C003 C002 H006 119.472 bond angle: H005 C002 H006 115.010 bond angle: O001 C003 C002 59.105 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.356 bond angle: C002 C003 H007 117.227 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893830 0.998843 -0.044078 -0.019239 IB 76.293535 0.045985 0.992457 0.113640 IC 85.531517 0.014085 -0.114393 0.993336 Rotational constants -------------------- A B C 18117.9499 6624.1394 5908.6875 MHz 0.604350 0.220958 0.197093 cm-1 Nuclear repulsion energy : 124.398898787125 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440967 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.66 seconds >>>> Total CPU time used in HERMIT: 25.79 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 12:50:48 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440967 NUMBER OF INTEGRALS SORTED 57440967 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.85 SEC. TIME IN SUP1 : 10.69 SEC. TOTAL TIME : 27.06 SEC. >>> Time used in FRMSUP is 27.06 seconds 1 -191.925184616834 6.35875D-01 9.48D-03 1 2 -191.934626637475 3.28006D-02 -9.44D-03 2 3 -191.934673081602 4.32557D-03 -4.64D-05 3 4 -191.934673818641 2.41888D-03 -7.37D-07 4 5 -191.934674105601 3.30648D-04 -2.87D-07 5 6 -191.934674112148 8.74363D-05 -6.55D-09 6 7 -191.934674113121 2.21876D-05 -9.73D-10 7 8 -191.934674113211 6.84140D-06 -9.06D-11 8 9 -191.934674113222 2.33045D-06 -1.11D-11 9 10 -191.934674113222 6.42129D-07 7.39D-13 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57659955 -11.29580337 -11.28879413 -11.23490125 -1.41010264 -1.01237816 -0.90890510 -0.81507862 -0.69468863 -0.64294401 -0.58551011 -0.56119944 -0.52438718 -0.51612575 -0.44472543 -0.43219625 0.03545133 0.04638088 0.04743782 0.05765772 0.06780098 E(LUMO) : 0.03545133 au (symmetry 1) - E(HOMO) : -0.43219625 au (symmetry 1) ------------------------------------------ gap : 0.46764757 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.39966D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934674113222 Nuclear repulsion: 124.398898787125 Electronic energy: -316.333572900347 Final gradient norm: 0.000000642129 Date and time (Linux) : Wed Feb 21 12:55:34 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.38 seconds >>>> Total wall time used in SIRIUS : 286.00 seconds Date and time (Linux) : Wed Feb 21 12:55:34 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093516 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 12:55:36 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00600003 -0.01525055 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.38 TOTAL TIME IN TRACD,SORTB,TRAAB 61.17 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 13:07:16 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9738884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346741132 au (Hartrees) -5222.80801231 eV -503924.4145 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811242117 au Mass-velocity correction: -0.4767271756 au Total relativistic correction: -0.0956029640 au (0.0498%) Non-relativistic + relativistic energy: -192.0302770772 au Dipole moment ------------- 0.894550 au 2.273719 Debye Dipole moment components ------------------------ au Debye x -0.36869581 -0.93713118 y 0.75369025 1.91568932 z 0.31021653 0.78849168 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0617892 -0.3795705 0.4596234 Ey 0.1032888 -0.0591442 0.6905816 Ez -0.6291246 -0.7540421 0.1156776 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0620688 -0.3748116 0.4591476 Ey 0.1019647 -0.0587957 0.6899596 Ez -0.6274028 -0.7513672 0.1151410 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020456 Beta (No-London) : 0.022276 Optical rotation (London) : 16.714514 Optical rotation (No-London) : 18.202273 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433117 0.000000 C003 : 1.435282 1.469715 0.000000 C004 : 2.503991 2.608855 1.507938 0.000000 H005 : 2.142167 1.091135 2.227759 3.554039 0.000000 H006 : 2.140467 1.090942 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196402 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731551 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171112 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442383 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433117 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469715 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091135 bond distance: H006 C002 1.090942 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.645 bond angle: O001 C002 C003 59.250 bond angle: O001 C002 H005 115.461 bond angle: O001 C002 H006 115.327 bond angle: C003 C002 H005 120.178 bond angle: C003 C002 H006 119.472 bond angle: H005 C002 H006 115.010 bond angle: O001 C003 C002 59.105 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.356 bond angle: C002 C003 H007 117.227 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.806363E-12 - found for element 33 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 40 seconds - End of Static Property Section Energy: -191.934674 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 9 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072238 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1636484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433716 0.000000 C003 : 1.435282 1.470381 0.000000 C004 : 2.503991 2.609478 1.507938 0.000000 H005 : 2.142167 1.090604 2.227759 3.554039 0.000000 H006 : 2.140467 1.090689 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196900 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732082 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171588 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.443085 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433716 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470381 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090604 bond distance: H006 C002 1.090689 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.662 bond angle: O001 C002 C003 59.221 bond angle: O001 C002 H005 115.452 bond angle: O001 C002 H006 115.298 bond angle: C003 C002 H005 120.162 bond angle: C003 C002 H006 119.436 bond angle: H005 C002 H006 115.075 bond angle: O001 C003 C002 59.117 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.360 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.903053 0.998853 -0.043859 -0.019237 IB 76.305403 0.045766 0.992482 0.113515 IC 85.552312 0.014114 -0.114265 0.993350 Rotational constants -------------------- A B C 18111.9612 6623.1091 5907.2513 MHz 0.604150 0.220923 0.197045 cm-1 Nuclear repulsion energy : 124.385077048877 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440974 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.74 seconds >>>> Total CPU time used in HERMIT: 25.85 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 13:07:44 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440974 NUMBER OF INTEGRALS SORTED 57440974 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.00 SEC. TIME IN SUP1 : 10.59 SEC. TOTAL TIME : 26.09 SEC. >>> Time used in FRMSUP is 26.09 seconds 1 -191.929108914822 4.96883D-01 5.57D-03 1 2 -191.934630227728 2.51856D-02 -5.52D-03 2 3 -191.934657054722 2.70418D-03 -2.68D-05 3 4 -191.934657308101 1.79624D-03 -2.53D-07 4 5 -191.934657458502 1.47374D-04 -1.50D-07 5 6 -191.934657461201 3.80667D-05 -2.70D-09 6 7 -191.934657461440 1.66884D-05 -2.39D-10 7 8 -191.934657461486 4.28469D-06 -4.58D-11 8 9 -191.934657461491 1.26546D-06 -5.12D-12 9 10 -191.934657461488 3.32610D-07 3.07D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57659292 -11.29584514 -11.28879182 -11.23489900 -1.40983531 -1.01234277 -0.90894538 -0.81505211 -0.69465523 -0.64284009 -0.58552429 -0.56117499 -0.52446891 -0.51614092 -0.44472989 -0.43206255 0.03545209 0.04637911 0.04744031 0.05766005 0.06779476 E(LUMO) : 0.03545209 au (symmetry 1) - E(HOMO) : -0.43206255 au (symmetry 1) ------------------------------------------ gap : 0.46751465 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 1.66517D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934657461488 Nuclear repulsion: 124.385077048877 Electronic energy: -316.319734510365 Final gradient norm: 0.000000332610 Date and time (Linux) : Wed Feb 21 13:12:33 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.38 seconds >>>> Total wall time used in SIRIUS : 289.00 seconds Date and time (Linux) : Wed Feb 21 13:12:33 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072238 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 13:12:35 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00599998 0.01525043 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.48 TOTAL TIME IN TRACD,SORTB,TRAAB 60.88 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 13:24:17 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1636484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346574615 au (Hartrees) -5222.80755919 eV -503924.3708 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811244850 au Mass-velocity correction: -0.4767273175 au Total relativistic correction: -0.0956028325 au (0.0498%) Non-relativistic + relativistic energy: -192.0302602940 au Dipole moment ------------- 0.894780 au 2.274303 Debye Dipole moment components ------------------------ au Debye x -0.36844489 -0.93649341 y 0.75406234 1.91663507 z 0.31027246 0.78863384 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610316 -0.3803630 0.4593531 Ey 0.1033642 -0.0592895 0.6901734 Ez -0.6287250 -0.7545061 0.1151831 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613211 -0.3755939 0.4588714 Ey 0.1020333 -0.0589402 0.6895350 Ez -0.6270088 -0.7518271 0.1146497 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019997 Beta (No-London) : 0.021840 Optical rotation (London) : 16.339911 Optical rotation (No-London) : 17.846119 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433716 0.000000 C003 : 1.435282 1.470381 0.000000 C004 : 2.503991 2.609478 1.507938 0.000000 H005 : 2.142167 1.090604 2.227759 3.554039 0.000000 H006 : 2.140467 1.090689 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196900 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732082 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171588 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.443085 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433716 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470381 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090604 bond distance: H006 C002 1.090689 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.662 bond angle: O001 C002 C003 59.221 bond angle: O001 C002 H005 115.452 bond angle: O001 C002 H006 115.298 bond angle: C003 C002 H005 120.162 bond angle: C003 C002 H006 119.436 bond angle: H005 C002 H006 115.075 bond angle: O001 C003 C002 59.117 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.360 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.825784E-12 - found for element 34 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009947460000603 -0.009947460000603 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 42 seconds - End of Static Property Section Energy: -191.934657 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 10 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072652 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1616484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.432678 0.000000 C003 : 1.435282 1.469911 0.000000 C004 : 2.503991 2.609269 1.507938 0.000000 H005 : 2.142167 1.090861 2.227759 3.554039 0.000000 H006 : 2.140467 1.091278 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196481 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731974 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171682 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442640 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.432678 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469911 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090861 bond distance: H006 C002 1.091278 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.665 bond angle: O001 C002 C003 59.255 bond angle: O001 C002 H005 115.514 bond angle: O001 C002 H006 115.337 bond angle: C003 C002 H005 120.182 bond angle: C003 C002 H006 119.431 bond angle: H005 C002 H006 115.005 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.376 bond angle: C002 C003 H007 117.219 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.885371 0.998842 -0.044104 -0.019241 IB 76.306145 0.046013 0.992440 0.113775 IC 85.536049 0.014078 -0.114529 0.993320 Rotational constants -------------------- A B C 18123.4454 6623.0447 5908.3745 MHz 0.604533 0.220921 0.197082 cm-1 Nuclear repulsion energy : 124.400786887944 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440975 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.83 seconds >>>> Total CPU time used in HERMIT: 25.96 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 13:24:44 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440975 NUMBER OF INTEGRALS SORTED 57440975 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.06 SEC. TIME IN SUP1 : 10.85 SEC. TOTAL TIME : 27.46 SEC. >>> Time used in FRMSUP is 27.46 seconds 1 -191.926851418456 5.91694D-01 7.81D-03 1 2 -191.934637117486 3.04248D-02 -7.79D-03 2 3 -191.934676448402 2.38211D-03 -3.93D-05 3 4 -191.934676813958 8.20528D-04 -3.66D-07 4 5 -191.934676857189 1.88900D-04 -4.32D-08 5 6 -191.934676861602 7.44196D-05 -4.41D-09 6 7 -191.934676862174 3.35580D-05 -5.72D-10 7 8 -191.934676862334 8.17183D-06 -1.60D-10 8 9 -191.934676862343 2.33210D-06 -8.98D-12 9 10 -191.934676862345 6.83467D-07 -1.88D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57663599 -11.29578887 -11.28879688 -11.23490442 -1.41024854 -1.01236906 -0.90885779 -0.81508187 -0.69473869 -0.64293764 -0.58554855 -0.56125471 -0.52438807 -0.51618729 -0.44472962 -0.43210230 0.03545312 0.04637953 0.04744336 0.05765975 0.06780368 E(LUMO) : 0.03545312 au (symmetry 1) - E(HOMO) : -0.43210230 au (symmetry 1) ------------------------------------------ gap : 0.46755542 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.94009D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934676862345 Nuclear repulsion: 124.400786887944 Electronic energy: -316.335463750289 Final gradient norm: 0.000000683467 Date and time (Linux) : Wed Feb 21 13:30:07 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.71 seconds >>>> Total wall time used in SIRIUS : 323.00 seconds Date and time (Linux) : Wed Feb 21 13:30:07 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072652 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 13:30:07 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00600002 -0.01525052 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.64 TOTAL TIME IN TRACD,SORTB,TRAAB 61.22 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 13:41:24 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1616484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346768623 au (Hartrees) -5222.80808711 eV -503924.4217 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811236644 au Mass-velocity correction: -0.4767264706 au Total relativistic correction: -0.0956028062 au (0.0498%) Non-relativistic + relativistic energy: -192.0302796686 au Dipole moment ------------- 0.894094 au 2.272559 Debye Dipole moment components ------------------------ au Debye x -0.36849846 -0.93662955 y 0.75321967 1.91449324 z 0.31027844 0.78864904 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613710 -0.3799863 0.4599704 Ey 0.1036136 -0.0596239 0.6910404 Ez -0.6295926 -0.7538410 0.1158500 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616481 -0.3752228 0.4594871 Ey 0.1022899 -0.0592728 0.6904222 Ez -0.6278573 -0.7511677 0.1153111 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020024 Beta (No-London) : 0.021834 Optical rotation (London) : 16.362295 Optical rotation (No-London) : 17.840558 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.432678 0.000000 C003 : 1.435282 1.469911 0.000000 C004 : 2.503991 2.609269 1.507938 0.000000 H005 : 2.142167 1.090861 2.227759 3.554039 0.000000 H006 : 2.140467 1.091278 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196481 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731974 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171682 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442640 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.432678 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469911 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090861 bond distance: H006 C002 1.091278 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.665 bond angle: O001 C002 C003 59.255 bond angle: O001 C002 H005 115.514 bond angle: O001 C002 H006 115.337 bond angle: C003 C002 H005 120.182 bond angle: C003 C002 H006 119.431 bond angle: H005 C002 H006 115.005 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.376 bond angle: C002 C003 H007 117.219 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.969669E-12 - found for element 34 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 17 seconds - End of Static Property Section Energy: -191.934677 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 11 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008176 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1130354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433264 0.000000 C003 : 1.435282 1.469948 0.000000 C004 : 2.503991 2.609391 1.507938 0.000000 H005 : 2.142167 1.090414 2.227759 3.554039 0.000000 H006 : 2.140467 1.091421 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196300 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732251 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171569 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442862 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433264 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469948 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090414 bond distance: H006 C002 1.091421 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.652 bond angle: O001 C002 C003 59.241 bond angle: O001 C002 H005 115.500 bond angle: O001 C002 H006 115.282 bond angle: C003 C002 H005 120.213 bond angle: C003 C002 H006 119.417 bond angle: H005 C002 H006 115.030 bond angle: O001 C003 C002 59.106 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.383 bond angle: C002 C003 H007 117.200 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893738 0.998849 -0.043981 -0.019132 IB 76.304071 0.045883 0.992409 0.114103 IC 85.544937 0.013969 -0.114849 0.993285 Rotational constants -------------------- A B C 18118.0092 6623.2247 5907.7606 MHz 0.604352 0.220927 0.197062 cm-1 Nuclear repulsion energy : 124.393654647642 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440968 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.70 seconds >>>> Total CPU time used in HERMIT: 25.83 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 13:41:51 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440968 NUMBER OF INTEGRALS SORTED 57440968 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.12 SEC. TIME IN SUP1 : 10.48 SEC. TOTAL TIME : 26.12 SEC. >>> Time used in FRMSUP is 26.12 seconds 1 -191.931578334846 3.61371D-01 3.10D-03 1 2 -191.934653218593 1.91181D-02 -3.07D-03 2 3 -191.934668828923 1.40437D-03 -1.56D-05 3 4 -191.934668961448 4.78582D-04 -1.33D-07 4 5 -191.934668976982 1.21151D-04 -1.55D-08 5 6 -191.934668978868 3.63215D-05 -1.89D-09 6 7 -191.934668979063 1.82972D-05 -1.95D-10 7 8 -191.934668979102 5.44444D-06 -3.93D-11 8 9 -191.934668979103 1.92105D-06 -1.14D-12 9 10 -191.934668979110 4.71939D-07 -6.37D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660021 -11.29581451 -11.28879500 -11.23490772 -1.41003056 -1.01236133 -0.90892790 -0.81505057 -0.69474057 -0.64282711 -0.58555194 -0.56121969 -0.52435831 -0.51616535 -0.44472784 -0.43214587 0.03545233 0.04637641 0.04744436 0.05766040 0.06779524 E(LUMO) : 0.03545233 au (symmetry 1) - E(HOMO) : -0.43214587 au (symmetry 1) ------------------------------------------ gap : 0.46759819 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.88324D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934668979110 Nuclear repulsion: 124.393654647642 Electronic energy: -316.328323626752 Final gradient norm: 0.000000471939 Date and time (Linux) : Wed Feb 21 13:47:11 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.38 seconds >>>> Total wall time used in SIRIUS : 320.00 seconds Date and time (Linux) : Wed Feb 21 13:47:11 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008176 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 13:47:12 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00600001 0.01525049 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.69 TOTAL TIME IN TRACD,SORTB,TRAAB 61.07 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 13:59:02 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1130354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346689791 au (Hartrees) -5222.80787260 eV -503924.4010 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811242260 au Mass-velocity correction: -0.4767271195 au Total relativistic correction: -0.0956028935 au (0.0498%) Non-relativistic + relativistic energy: -192.0302718726 au Dipole moment ------------- 0.894560 au 2.273745 Debye Dipole moment components ------------------------ au Debye x -0.36840632 -0.93639536 y 0.75368960 1.91568767 z 0.31059144 0.78944461 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610043 -0.3799382 0.4592834 Ey 0.1035867 -0.0597609 0.6902198 Ez -0.6293147 -0.7541811 0.1157222 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612886 -0.3751702 0.4588042 Ey 0.1022600 -0.0594096 0.6895934 Ez -0.6275903 -0.7515046 0.1151843 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019627 Beta (No-London) : 0.021460 Optical rotation (London) : 16.037726 Optical rotation (No-London) : 17.535470 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433264 0.000000 C003 : 1.435282 1.469948 0.000000 C004 : 2.503991 2.609391 1.507938 0.000000 H005 : 2.142167 1.090414 2.227759 3.554039 0.000000 H006 : 2.140467 1.091421 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196300 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732251 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171569 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442862 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433264 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.469948 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090414 bond distance: H006 C002 1.091421 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.652 bond angle: O001 C002 C003 59.241 bond angle: O001 C002 H005 115.500 bond angle: O001 C002 H006 115.282 bond angle: C003 C002 H005 120.213 bond angle: C003 C002 H006 119.417 bond angle: H005 C002 H006 115.030 bond angle: O001 C003 C002 59.106 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.383 bond angle: C002 C003 H007 117.200 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.849233E-12 - found for element 34 25 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001570161970221 0.001570161970221 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 51 seconds - End of Static Property Section Energy: -191.934669 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 12 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008590 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1150354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433130 0.000000 C003 : 1.435282 1.470343 0.000000 C004 : 2.503991 2.609355 1.507938 0.000000 H005 : 2.142167 1.091051 2.227759 3.554039 0.000000 H006 : 2.140467 1.090546 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.197081 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731804 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171701 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433130 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470343 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091051 bond distance: H006 C002 1.090546 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.674 bond angle: O001 C002 C003 59.235 bond angle: O001 C002 H005 115.466 bond angle: O001 C002 H006 115.353 bond angle: C003 C002 H005 120.132 bond angle: C003 C002 H006 119.450 bond angle: H005 C002 H006 115.050 bond angle: O001 C003 C002 59.091 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.352 bond angle: C002 C003 H007 117.237 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894686 0.998845 -0.043982 -0.019346 IB 76.307477 0.045895 0.992513 0.113187 IC 85.543424 0.014223 -0.113944 0.993385 Rotational constants -------------------- A B C 18117.3936 6622.9291 5907.8651 MHz 0.604331 0.220917 0.197065 cm-1 Nuclear repulsion energy : 124.392203622089 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440974 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.99 seconds >>>> Total CPU time used in HERMIT: 26.12 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 13:59:30 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440974 NUMBER OF INTEGRALS SORTED 57440974 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.23 SEC. TIME IN SUP1 : 10.32 SEC. TOTAL TIME : 27.18 SEC. >>> Time used in FRMSUP is 27.18 seconds 1 -191.928060006347 4.85498D-01 6.61D-03 1 2 -191.934629062395 2.83608D-02 -6.57D-03 2 3 -191.934664676341 3.25539D-03 -3.56D-05 3 4 -191.934665019078 2.12429D-03 -3.43D-07 4 5 -191.934665228869 1.61157D-04 -2.10D-07 5 6 -191.934665231954 3.87669D-05 -3.08D-09 6 7 -191.934665232169 1.44387D-05 -2.15D-10 7 8 -191.934665232204 3.81148D-06 -3.56D-11 8 9 -191.934665232206 1.28180D-06 -1.99D-12 9 10 -191.934665232207 3.59180D-07 -1.02D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662872 -11.29581935 -11.28879364 -11.23489571 -1.41005295 -1.01235045 -0.90887536 -0.81508342 -0.69465319 -0.64295062 -0.58552083 -0.56120984 -0.52449749 -0.51616384 -0.44473184 -0.43201897 0.03545289 0.04638221 0.04743932 0.05765940 0.06780321 E(LUMO) : 0.03545289 au (symmetry 1) - E(HOMO) : -0.43201897 au (symmetry 1) ------------------------------------------ gap : 0.46747186 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 3.74690D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934665232207 Nuclear repulsion: 124.392203622089 Electronic energy: -316.326868854297 Final gradient norm: 0.000000359180 Date and time (Linux) : Wed Feb 21 14:04:40 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.49 seconds >>>> Total wall time used in SIRIUS : 310.00 seconds Date and time (Linux) : Wed Feb 21 14:04:40 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008590 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 14:04:40 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00599999 -0.01525046 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.97 TOTAL TIME IN TRACD,SORTB,TRAAB 60.90 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 14:16:01 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1150354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346652322 au (Hartrees) -5222.80777064 eV -503924.3912 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239239 au Mass-velocity correction: -0.4767266691 au Total relativistic correction: -0.0956027452 au (0.0498%) Non-relativistic + relativistic energy: -192.0302679774 au Dipole moment ------------- 0.894313 au 2.273117 Debye Dipole moment components ------------------------ au Debye x -0.36853719 -0.93672799 y 0.75359268 1.91544132 z 0.30995920 0.78783762 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613981 -0.3804113 0.4600405 Ey 0.1033917 -0.0591524 0.6909956 Ez -0.6290036 -0.7541655 0.1153105 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616804 -0.3756467 0.4595548 Ey 0.1020638 -0.0588033 0.6903655 Ez -0.6272765 -0.7514897 0.1147762 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020394 Beta (No-London) : 0.022213 Optical rotation (London) : 16.664155 Optical rotation (No-London) : 18.150854 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433130 0.000000 C003 : 1.435282 1.470343 0.000000 C004 : 2.503991 2.609355 1.507938 0.000000 H005 : 2.142167 1.091051 2.227759 3.554039 0.000000 H006 : 2.140467 1.090546 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.197081 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.731804 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171701 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433130 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470343 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091051 bond distance: H006 C002 1.090546 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.674 bond angle: O001 C002 C003 59.235 bond angle: O001 C002 H005 115.466 bond angle: O001 C002 H006 115.353 bond angle: C003 C002 H005 120.132 bond angle: C003 C002 H006 119.450 bond angle: H005 C002 H006 115.050 bond angle: O001 C003 C002 59.091 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.352 bond angle: C002 C003 H007 117.237 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.607070E-12 - found for element 103 103 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C002 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 22 seconds - End of Static Property Section Energy: -191.934665 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 13 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093930 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2864670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.434921 1.469715 0.000000 C004 : 2.503991 2.609373 1.508415 0.000000 H005 : 2.142167 1.090733 2.227277 3.554039 0.000000 H006 : 2.140467 1.090984 2.219631 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092877 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153453 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.156186 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154573 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.434921 bond distance: C003 C002 1.469715 bond distance: C004 C003 1.508415 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092877 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.652 bond angle: O001 C002 C003 59.232 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.164 bond angle: C003 C002 H006 119.445 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.116 bond angle: O001 C003 C004 116.561 bond angle: O001 C003 H007 113.455 bond angle: C002 C003 C004 122.364 bond angle: C002 C003 H007 117.252 bond angle: C004 C003 H007 115.421 bond angle: C003 C004 H008 110.632 bond angle: C003 C004 H009 110.727 bond angle: C003 C004 H010 110.636 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894325 0.998848 -0.043983 -0.019186 IB 76.303186 0.045884 0.992459 0.113661 IC 85.541532 0.014042 -0.114410 0.993334 Rotational constants -------------------- A B C 18117.6281 6623.3015 5907.9958 MHz 0.604339 0.220930 0.197070 cm-1 Nuclear repulsion energy : 124.396798705674 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440962 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.62 seconds >>>> Total CPU time used in HERMIT: 25.76 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 14:16:29 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440962 NUMBER OF INTEGRALS SORTED 57440962 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.46 SEC. TIME IN SUP1 : 10.79 SEC. TOTAL TIME : 27.81 SEC. >>> Time used in FRMSUP is 27.81 seconds 1 -191.927610948330 5.53481D-01 7.05D-03 1 2 -191.934643689493 2.88231D-02 -7.03D-03 2 3 -191.934680340045 2.87839D-03 -3.67D-05 3 4 -191.934680730988 1.49970D-03 -3.91D-07 4 5 -191.934680846136 2.45058D-04 -1.15D-07 5 6 -191.934680850125 9.04527D-05 -3.99D-09 6 7 -191.934680850964 2.25118D-05 -8.39D-10 7 8 -191.934680851073 5.68208D-06 -1.09D-10 8 9 -191.934680851075 2.14582D-06 -2.73D-12 9 10 -191.934680851078 5.69588D-07 -2.56D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662980 -11.29580001 -11.28878014 -11.23489911 -1.41020962 -1.01222704 -0.90897428 -0.81508139 -0.69474607 -0.64295136 -0.58550491 -0.56118784 -0.52433120 -0.51618542 -0.44472008 -0.43220870 0.03545346 0.04638106 0.04744006 0.05766232 0.06779961 E(LUMO) : 0.03545346 au (symmetry 1) - E(HOMO) : -0.43220870 au (symmetry 1) ------------------------------------------ gap : 0.46766215 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.56189D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934680851078 Nuclear repulsion: 124.396798705674 Electronic energy: -316.331479556752 Final gradient norm: 0.000000569588 Date and time (Linux) : Wed Feb 21 14:22:06 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.23 seconds >>>> Total wall time used in SIRIUS : 337.00 seconds Date and time (Linux) : Wed Feb 21 14:22:06 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093930 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 14:22:07 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00599997 0.01525041 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.45 TOTAL TIME IN TRACD,SORTB,TRAAB 61.05 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 14:33:45 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2864670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346808511 au (Hartrees) -5222.80819565 eV -503924.4322 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239708 au Mass-velocity correction: -0.4767268615 au Total relativistic correction: -0.0956028907 au (0.0498%) Non-relativistic + relativistic energy: -192.0302837418 au Dipole moment ------------- 0.894184 au 2.272788 Debye Dipole moment components ------------------------ au Debye x -0.36797422 -0.93529706 y 0.75358904 1.91543207 z 0.31026239 0.78860824 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614166 -0.3799864 0.4595026 Ey 0.1032425 -0.0593493 0.6906828 Ez -0.6291268 -0.7546646 0.1155424 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616984 -0.3752188 0.4590237 Ey 0.1019127 -0.0590003 0.6900536 Ez -0.6274053 -0.7519882 0.1150065 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020330 Beta (No-London) : 0.022155 Optical rotation (London) : 16.611969 Optical rotation (No-London) : 18.102814 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.434921 1.469715 0.000000 C004 : 2.503991 2.609373 1.508415 0.000000 H005 : 2.142167 1.090733 2.227277 3.554039 0.000000 H006 : 2.140467 1.090984 2.219631 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092877 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153453 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.156186 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154573 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.434921 bond distance: C003 C002 1.469715 bond distance: C004 C003 1.508415 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092877 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.652 bond angle: O001 C002 C003 59.232 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.164 bond angle: C003 C002 H006 119.445 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.116 bond angle: O001 C003 C004 116.561 bond angle: O001 C003 H007 113.455 bond angle: C002 C003 C004 122.364 bond angle: C002 C003 H007 117.252 bond angle: C004 C003 H007 115.421 bond angle: C003 C004 H008 110.632 bond angle: C003 C004 H009 110.727 bond angle: C003 C004 H010 110.636 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.752245E-12 - found for element 141 37 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013442130040175 0.013442130040175 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 51 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 39 seconds - End of Static Property Section Energy: -191.934681 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 14 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093516 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2884670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435644 1.470577 0.000000 C004 : 2.503991 2.609373 1.507461 0.000000 H005 : 2.142167 1.090733 2.228240 3.554039 0.000000 H006 : 2.140467 1.090984 2.220160 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092873 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.152832 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155235 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153626 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435644 bond distance: C003 C002 1.470577 bond distance: C004 C003 1.507461 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092873 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.675 bond angle: O001 C002 C003 59.245 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.181 bond angle: C003 C002 H006 119.422 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.576 bond angle: O001 C003 H007 113.402 bond angle: C002 C003 C004 122.371 bond angle: C002 C003 H007 117.185 bond angle: C004 C003 H007 115.494 bond angle: C003 C004 H008 110.650 bond angle: C003 C004 H009 110.718 bond angle: C003 C004 H010 110.627 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894095 0.998846 -0.043980 -0.019293 IB 76.308365 0.045894 0.992463 0.113629 IC 85.546830 0.014150 -0.114384 0.993336 Rotational constants -------------------- A B C 18117.7775 6622.8519 5907.6299 MHz 0.604344 0.220915 0.197057 cm-1 Nuclear repulsion energy : 124.389066896290 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440980 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.83 seconds >>>> Total CPU time used in HERMIT: 25.97 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 14:34:13 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440980 NUMBER OF INTEGRALS SORTED 57440980 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.27 SEC. TIME IN SUP1 : 10.61 SEC. TOTAL TIME : 28.45 SEC. >>> Time used in FRMSUP is 28.45 seconds 1 -191.915306636084 8.96519D-01 1.94D-02 1 2 -191.934549731933 4.76614D-02 -1.92D-02 2 3 -191.934652201367 3.99240D-03 -1.02D-04 3 4 -191.934653113758 1.65883D-03 -9.12D-07 4 5 -191.934653275414 2.68771D-04 -1.62D-07 5 6 -191.934653282097 1.26493D-04 -6.68D-09 6 7 -191.934653283365 3.69597D-05 -1.27D-09 7 8 -191.934653283605 1.31065D-05 -2.40D-10 8 9 -191.934653283632 3.63530D-06 -2.75D-11 9 10 -191.934653283630 6.47874D-07 2.22D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57659907 -11.29583392 -11.28880845 -11.23490430 -1.40987405 -1.01248490 -0.90882888 -0.81505251 -0.69464778 -0.64282633 -0.58556791 -0.56124170 -0.52452567 -0.51614299 -0.44473952 -0.43195602 0.03545176 0.04637758 0.04744361 0.05765748 0.06779883 E(LUMO) : 0.03545176 au (symmetry 1) - E(HOMO) : -0.43195602 au (symmetry 1) ------------------------------------------ gap : 0.46740777 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 2.75674D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934653283630 Nuclear repulsion: 124.389066896290 Electronic energy: -316.323720179920 Final gradient norm: 0.000000647874 Date and time (Linux) : Wed Feb 21 14:39:18 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.82 seconds >>>> Total wall time used in SIRIUS : 305.00 seconds Date and time (Linux) : Wed Feb 21 14:39:18 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093516 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 14:39:19 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00600003 -0.01525055 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.47 TOTAL TIME IN TRACD,SORTB,TRAAB 60.99 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 14:51:06 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2884670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346532836 au (Hartrees) -5222.80744550 eV -503924.3598 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241797 au Mass-velocity correction: -0.4767269282 au Total relativistic correction: -0.0956027485 au (0.0498%) Non-relativistic + relativistic energy: -192.0302560322 au Dipole moment ------------- 0.894690 au 2.274076 Debye Dipole moment components ------------------------ au Debye x -0.36896825 -0.93782364 y 0.75369395 1.91569872 z 0.31028818 0.78867379 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0609857 -0.3803662 0.4598210 Ey 0.1037361 -0.0595639 0.6905342 Ez -0.6291900 -0.7536843 0.1154902 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612703 -0.3756012 0.4593350 Ey 0.1024112 -0.0592125 0.6899068 Ez -0.6274600 -0.7510083 0.1149538 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019691 Beta (No-London) : 0.021519 Optical rotation (London) : 16.089943 Optical rotation (No-London) : 17.583566 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435644 1.470577 0.000000 C004 : 2.503991 2.609373 1.507461 0.000000 H005 : 2.142167 1.090733 2.228240 3.554039 0.000000 H006 : 2.140467 1.090984 2.220160 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092873 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.152832 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155235 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153626 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435644 bond distance: C003 C002 1.470577 bond distance: C004 C003 1.507461 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092873 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.675 bond angle: O001 C002 C003 59.245 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.181 bond angle: C003 C002 H006 119.422 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.081 bond angle: O001 C003 C004 116.576 bond angle: O001 C003 H007 113.402 bond angle: C002 C003 C004 122.371 bond angle: C002 C003 H007 117.185 bond angle: C004 C003 H007 115.494 bond angle: C003 C004 H008 110.650 bond angle: C003 C004 H009 110.718 bond angle: C003 C004 H010 110.627 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.148193E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 47 seconds - End of Static Property Section Energy: -191.934653 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 15 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072238 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0698704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435560 1.469911 0.000000 C004 : 2.503991 2.609373 1.507889 0.000000 H005 : 2.142167 1.090733 2.227541 3.554039 0.000000 H006 : 2.140467 1.090984 2.219595 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092981 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153050 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155481 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154295 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435560 bond distance: C003 C002 1.469911 bond distance: C004 C003 1.507889 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092981 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.646 bond angle: O001 C002 C003 59.256 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.426 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.098 bond angle: O001 C003 C004 116.554 bond angle: O001 C003 H007 113.401 bond angle: C002 C003 C004 122.387 bond angle: C002 C003 H007 117.230 bond angle: C004 C003 H007 115.454 bond angle: C003 C004 H008 110.637 bond angle: C003 C004 H009 110.708 bond angle: C003 C004 H010 110.650 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894105 0.998846 -0.044009 -0.019242 IB 76.305182 0.045922 0.992422 0.113971 IC 85.544900 0.014080 -0.114723 0.993298 Rotational constants -------------------- A B C 18117.7707 6623.1282 5907.7631 MHz 0.604344 0.220924 0.197062 cm-1 Nuclear repulsion energy : 124.392125441571 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440966 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.80 seconds >>>> Total CPU time used in HERMIT: 25.93 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 14:51:33 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440966 NUMBER OF INTEGRALS SORTED 57440966 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.99 SEC. TIME IN SUP1 : 10.56 SEC. TOTAL TIME : 28.09 SEC. >>> Time used in FRMSUP is 28.09 seconds 1 -191.926942077137 5.69213D-01 7.71D-03 1 2 -191.934624107672 3.01625D-02 -7.68D-03 2 3 -191.934664798578 3.49803D-03 -4.07D-05 3 4 -191.934665245567 2.19474D-03 -4.47D-07 4 5 -191.934665474034 2.24700D-04 -2.28D-07 5 6 -191.934665477782 7.62382D-05 -3.75D-09 6 7 -191.934665478412 1.92283D-05 -6.29D-10 7 8 -191.934665478487 5.18606D-06 -7.53D-11 8 9 -191.934665478491 1.79267D-06 -4.55D-12 9 10 -191.934665478494 5.60922D-07 -2.73D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57657807 -11.29581570 -11.28880607 -11.23490932 -1.40995333 -1.01238119 -0.90894397 -0.81503439 -0.69468869 -0.64287238 -0.58551669 -0.56122315 -0.52438646 -0.51610602 -0.44472624 -0.43216723 0.03545004 0.04637852 0.04744068 0.05766058 0.06779739 E(LUMO) : 0.03545004 au (symmetry 1) - E(HOMO) : -0.43216723 au (symmetry 1) ------------------------------------------ gap : 0.46761726 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.21949D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934665478494 Nuclear repulsion: 124.392125441571 Electronic energy: -316.326790920065 Final gradient norm: 0.000000560922 Date and time (Linux) : Wed Feb 21 14:56:26 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.35 seconds >>>> Total wall time used in SIRIUS : 293.00 seconds Date and time (Linux) : Wed Feb 21 14:56:26 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072238 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 14:56:27 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00599998 0.01525043 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.79 TOTAL TIME IN TRACD,SORTB,TRAAB 61.41 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 15:08:10 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0698704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346654785 au (Hartrees) -5222.80777734 eV -503924.3918 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811244299 au Mass-velocity correction: -0.4767273655 au Total relativistic correction: -0.0956029356 au (0.0498%) Non-relativistic + relativistic energy: -192.0302684141 au Dipole moment ------------- 0.894806 au 2.274369 Debye Dipole moment components ------------------------ au Debye x -0.36860989 -0.93691277 y 0.75398692 1.91644339 z 0.31033438 0.78879123 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614861 -0.3800106 0.4596552 Ey 0.1034333 -0.0592585 0.6905019 Ez -0.6290035 -0.7541615 0.1155607 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0617635 -0.3752505 0.4591774 Ey 0.1021071 -0.0589063 0.6898825 Ez -0.6272762 -0.7514885 0.1150229 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020176 Beta (No-London) : 0.021978 Optical rotation (London) : 16.486137 Optical rotation (No-London) : 17.958459 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435560 1.469911 0.000000 C004 : 2.503991 2.609373 1.507889 0.000000 H005 : 2.142167 1.090733 2.227541 3.554039 0.000000 H006 : 2.140467 1.090984 2.219595 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092981 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153050 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155481 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154295 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435560 bond distance: C003 C002 1.469911 bond distance: C004 C003 1.507889 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092981 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.646 bond angle: O001 C002 C003 59.256 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.426 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.098 bond angle: O001 C003 C004 116.554 bond angle: O001 C003 H007 113.401 bond angle: C002 C003 C004 122.387 bond angle: C002 C003 H007 117.230 bond angle: C004 C003 H007 115.454 bond angle: C003 C004 H008 110.637 bond angle: C003 C004 H009 110.708 bond angle: C003 C004 H010 110.650 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.126543E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001930453777277 -0.001930453777277 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 43 seconds - End of Static Property Section Energy: -191.934665 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 16 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072652 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0718704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435005 1.470381 0.000000 C004 : 2.503991 2.609373 1.507986 0.000000 H005 : 2.142167 1.090733 2.227977 3.554039 0.000000 H006 : 2.140467 1.090984 2.220196 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092770 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153234 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155940 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153904 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435005 bond distance: C003 C002 1.470381 bond distance: C004 C003 1.507986 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092770 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.681 bond angle: O001 C002 C003 59.220 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.173 bond angle: C003 C002 H006 119.442 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.583 bond angle: O001 C003 H007 113.456 bond angle: C002 C003 C004 122.348 bond angle: C002 C003 H007 117.207 bond angle: C004 C003 H007 115.461 bond angle: C003 C004 H008 110.645 bond angle: C003 C004 H009 110.738 bond angle: C003 C004 H010 110.613 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894320 0.998848 -0.043954 -0.019236 IB 76.306363 0.045857 0.992500 0.113319 IC 85.543463 0.014111 -0.114071 0.993372 Rotational constants -------------------- A B C 18117.6313 6623.0258 5907.8624 MHz 0.604339 0.220920 0.197065 cm-1 Nuclear repulsion energy : 124.393732194743 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440965 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.69 seconds >>>> Total CPU time used in HERMIT: 25.81 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 15:08:37 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440965 NUMBER OF INTEGRALS SORTED 57440965 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.14 SEC. TIME IN SUP1 : 10.65 SEC. TOTAL TIME : 27.30 SEC. >>> Time used in FRMSUP is 27.30 seconds 1 -191.926213646910 5.91557D-01 8.45D-03 1 2 -191.934620497406 3.27797D-02 -8.41D-03 2 3 -191.934667044230 6.44658D-03 -4.65D-05 3 4 -191.934668441421 3.49171D-03 -1.40D-06 4 5 -191.934669009665 2.15967D-04 -5.68D-07 5 6 -191.934669015557 8.09353D-05 -5.89D-09 6 7 -191.934669016364 2.81998D-05 -8.07D-10 7 8 -191.934669016518 7.39571D-06 -1.54D-10 8 9 -191.934669016533 2.56881D-06 -1.49D-11 9 10 -191.934669016532 5.91448D-07 6.82D-13 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57665081 -11.29581836 -11.28878245 -11.23489415 -1.41013025 -1.01233059 -0.90885917 -0.81509953 -0.69470511 -0.64290522 -0.58555614 -0.56120643 -0.52446963 -0.51622305 -0.44473355 -0.43199741 0.03545518 0.04638011 0.04744299 0.05765922 0.06780106 E(LUMO) : 0.03545518 au (symmetry 1) - E(HOMO) : -0.43199741 au (symmetry 1) ------------------------------------------ gap : 0.46745259 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -3.53804D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934669016532 Nuclear repulsion: 124.393732194743 Electronic energy: -316.328401211275 Final gradient norm: 0.000000591448 Date and time (Linux) : Wed Feb 21 15:13:53 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.59 seconds >>>> Total wall time used in SIRIUS : 316.00 seconds Date and time (Linux) : Wed Feb 21 15:13:53 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072652 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 15:13:54 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00600002 -0.01525052 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 33.30 TOTAL TIME IN TRACD,SORTB,TRAAB 60.66 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 52 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 15:25:50 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0718704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346690165 au (Hartrees) -5222.80787362 eV -503924.4011 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811237197 au Mass-velocity correction: -0.4767264227 au Total relativistic correction: -0.0956027030 au (0.0498%) Non-relativistic + relativistic energy: -192.0302717195 au Dipole moment ------------- 0.894068 au 2.272494 Debye Dipole moment components ------------------------ au Debye x -0.36833385 -0.93621115 y 0.75329537 1.91468563 z 0.31021640 0.78849136 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0609160 -0.3803402 0.4596684 Ey 0.1035453 -0.0596547 0.6907141 Ez -0.6293136 -0.7541867 0.1154717 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612051 -0.3755677 0.4591812 Ey 0.1022169 -0.0593065 0.6900770 Ez -0.6275894 -0.7515073 0.1149372 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019845 Beta (No-London) : 0.021696 Optical rotation (London) : 16.215840 Optical rotation (No-London) : 17.727992 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435005 1.470381 0.000000 C004 : 2.503991 2.609373 1.507986 0.000000 H005 : 2.142167 1.090733 2.227977 3.554039 0.000000 H006 : 2.140467 1.090984 2.220196 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092770 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153234 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155940 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153904 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435005 bond distance: C003 C002 1.470381 bond distance: C004 C003 1.507986 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092770 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.681 bond angle: O001 C002 C003 59.220 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.173 bond angle: C003 C002 H006 119.442 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.583 bond angle: O001 C003 H007 113.456 bond angle: C002 C003 C004 122.348 bond angle: C002 C003 H007 117.207 bond angle: C004 C003 H007 115.461 bond angle: C003 C004 H008 110.645 bond angle: C003 C004 H009 110.738 bond angle: C003 C004 H010 110.613 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.112843E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:52 50 % TOTAL 00:03:43 100 % >>>> Total CPU time used in ABACUS: 3 minutes 43 seconds >>>> Total wall time used in ABACUS: 11 minutes 56 seconds - End of Static Property Section Energy: -191.934669 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 17 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008176 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9254351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435552 1.470343 0.000000 C004 : 2.503991 2.609373 1.508162 0.000000 H005 : 2.142167 1.090733 2.227733 3.554039 0.000000 H006 : 2.140467 1.090984 2.220241 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092356 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153561 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155748 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154233 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435552 bond distance: C003 C002 1.470343 bond distance: C004 C003 1.508162 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092356 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.666 bond angle: O001 C002 C003 59.246 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.154 bond angle: C003 C002 H006 119.449 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.088 bond angle: O001 C003 C004 116.537 bond angle: O001 C003 H007 113.443 bond angle: C002 C003 C004 122.338 bond angle: C002 C003 H007 117.240 bond angle: C004 C003 H007 115.475 bond angle: C003 C004 H008 110.659 bond angle: C003 C004 H009 110.710 bond angle: C003 C004 H010 110.626 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.900430 0.998847 -0.043982 -0.019263 IB 76.311976 0.045893 0.992453 0.113715 IC 85.544298 0.014117 -0.114468 0.993327 Rotational constants -------------------- A B C 18113.6635 6622.5386 5907.8047 MHz 0.604207 0.220904 0.197063 cm-1 Nuclear repulsion energy : 124.386751891646 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.94 seconds >>>> Total CPU time used in HERMIT: 26.07 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 15:26:18 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.84 SEC. TIME IN SUP1 : 10.68 SEC. TOTAL TIME : 27.05 SEC. >>> Time used in FRMSUP is 27.05 seconds 1 -191.930438971619 4.06653D-01 4.23D-03 1 2 -191.934636902907 2.31009D-02 -4.20D-03 2 3 -191.934661001257 1.82260D-03 -2.41D-05 3 4 -191.934661182738 9.75005D-04 -1.81D-07 4 5 -191.934661229271 1.78631D-04 -4.65D-08 5 6 -191.934661232407 6.44276D-05 -3.14D-09 6 7 -191.934661232846 2.24691D-05 -4.40D-10 7 8 -191.934661232938 5.67737D-06 -9.12D-11 8 9 -191.934661232944 1.86361D-06 -6.31D-12 9 10 -191.934661232942 4.82607D-07 1.53D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660000 -11.29581021 -11.28880714 -11.23490917 -1.40992306 -1.01231100 -0.90886512 -0.81514678 -0.69466648 -0.64285885 -0.58550140 -0.56119402 -0.52438093 -0.51623975 -0.44473110 -0.43204786 0.03545028 0.04638033 0.04744139 0.05766061 0.06779660 E(LUMO) : 0.03545028 au (symmetry 1) - E(HOMO) : -0.43204786 au (symmetry 1) ------------------------------------------ gap : 0.46749814 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.78359D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934661232942 Nuclear repulsion: 124.386751891646 Electronic energy: -316.321413124589 Final gradient norm: 0.000000482607 Date and time (Linux) : Wed Feb 21 15:31:42 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.34 seconds >>>> Total wall time used in SIRIUS : 324.00 seconds Date and time (Linux) : Wed Feb 21 15:31:42 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008176 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 15:31:43 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00600001 0.01525049 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.62 TOTAL TIME IN TRACD,SORTB,TRAAB 61.29 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 15:43:33 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9254351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346612329 au (Hartrees) -5222.80766182 eV -503924.3807 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811242371 au Mass-velocity correction: -0.4767270105 au Total relativistic correction: -0.0956027734 au (0.0498%) Non-relativistic + relativistic energy: -192.0302640064 au Dipole moment ------------- 0.894581 au 2.273797 Debye Dipole moment components ------------------------ au Debye x -0.36848587 -0.93659757 y 0.75364826 1.91558259 z 0.31065614 0.78960906 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612892 -0.3805806 0.4597847 Ey 0.1032387 -0.0595091 0.6907275 Ez -0.6290075 -0.7537746 0.1155636 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615749 -0.3758125 0.4593020 Ey 0.1019168 -0.0591564 0.6901035 Ez -0.6272802 -0.7511039 0.1150303 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020374 Beta (No-London) : 0.022188 Optical rotation (London) : 16.647663 Optical rotation (No-London) : 18.130216 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435552 1.470343 0.000000 C004 : 2.503991 2.609373 1.508162 0.000000 H005 : 2.142167 1.090733 2.227733 3.554039 0.000000 H006 : 2.140467 1.090984 2.220241 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092356 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153561 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155748 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154233 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435552 bond distance: C003 C002 1.470343 bond distance: C004 C003 1.508162 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092356 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.666 bond angle: O001 C002 C003 59.246 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.154 bond angle: C003 C002 H006 119.449 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.088 bond angle: O001 C003 C004 116.537 bond angle: O001 C003 H007 113.443 bond angle: C002 C003 C004 122.338 bond angle: C002 C003 H007 117.240 bond angle: C004 C003 H007 115.475 bond angle: C003 C004 H008 110.659 bond angle: C003 C004 H009 110.710 bond angle: C003 C004 H010 110.626 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.127609E-11 - found for element 34 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.006176005484804 -0.006176005484804 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 50 seconds - End of Static Property Section Energy: -191.934661 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 18 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008590 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9234351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435013 1.469948 0.000000 C004 : 2.503991 2.609373 1.507714 0.000000 H005 : 2.142167 1.090733 2.227784 3.554039 0.000000 H006 : 2.140467 1.090984 2.219549 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.093394 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.152724 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155673 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153966 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435013 bond distance: C003 C002 1.469948 bond distance: C004 C003 1.507714 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.093394 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.661 bond angle: O001 C002 C003 59.231 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.191 bond angle: C003 C002 H006 119.418 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.109 bond angle: O001 C003 C004 116.600 bond angle: O001 C003 H007 113.414 bond angle: C002 C003 C004 122.397 bond angle: C002 C003 H007 117.197 bond angle: C004 C003 H007 115.439 bond angle: C003 C004 H008 110.623 bond angle: C003 C004 H009 110.735 bond angle: C003 C004 H010 110.637 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.887995 0.998848 -0.043981 -0.019215 IB 76.299575 0.045885 0.992469 0.113575 IC 85.544058 0.014075 -0.114326 0.993344 Rotational constants -------------------- A B C 18121.7403 6623.6149 5907.8213 MHz 0.604476 0.220940 0.197064 cm-1 Nuclear repulsion energy : 124.399108105020 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.69 seconds >>>> Total CPU time used in HERMIT: 25.83 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 15:44:00 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.25 SEC. TIME IN SUP1 : 10.46 SEC. TOTAL TIME : 26.24 SEC. >>> Time used in FRMSUP is 26.24 seconds 1 -191.924759097140 5.89749D-01 9.90D-03 1 2 -191.934610856937 3.63202D-02 -9.85D-03 2 3 -191.934671818703 4.14440D-03 -6.10D-05 3 4 -191.934672694556 1.86211D-03 -8.76D-07 4 5 -191.934672890647 3.01236D-04 -1.96D-07 5 6 -191.934672896264 1.20451D-04 -5.62D-09 6 7 -191.934672897528 2.66616D-05 -1.26D-09 7 8 -191.934672897656 1.01929D-05 -1.28D-10 8 9 -191.934672897672 3.21420D-06 -1.68D-11 9 10 -191.934672897671 7.16186D-07 1.42D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662894 -11.29582370 -11.28878162 -11.23489435 -1.41016056 -1.01240084 -0.90893806 -0.81498737 -0.69472733 -0.64291886 -0.58557136 -0.56123559 -0.52447607 -0.51608852 -0.44472849 -0.43211695 0.03545494 0.04637829 0.04744228 0.05765919 0.06780185 E(LUMO) : 0.03545494 au (symmetry 1) - E(HOMO) : -0.43211695 au (symmetry 1) ------------------------------------------ gap : 0.46757189 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.16647D-05 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934672897671 Nuclear repulsion: 124.399108105020 Electronic energy: -316.333781002691 Final gradient norm: 0.000000716186 Date and time (Linux) : Wed Feb 21 15:48:47 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.54 seconds >>>> Total wall time used in SIRIUS : 287.00 seconds Date and time (Linux) : Wed Feb 21 15:48:47 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008590 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 15:48:48 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00599999 -0.01525046 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.46 TOTAL TIME IN TRACD,SORTB,TRAAB 61.15 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 16:00:53 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9234351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346728977 au (Hartrees) -5222.80797923 eV -503924.4113 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239129 au Mass-velocity correction: -0.4767267783 au Total relativistic correction: -0.0956028653 au (0.0498%) Non-relativistic + relativistic energy: -192.0302757630 au Dipole moment ------------- 0.894293 au 2.273065 Debye Dipole moment components ------------------------ au Debye x -0.36845695 -0.93652405 y 0.75363475 1.91554826 z 0.30989329 0.78767010 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611133 -0.3797706 0.4595385 Ey 0.1037402 -0.0594036 0.6904888 Ez -0.6293094 -0.7545744 0.1154688 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613942 -0.3750061 0.4590562 Ey 0.1024074 -0.0590560 0.6898562 Ez -0.6275852 -0.7518927 0.1149298 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019647 Beta (No-London) : 0.021485 Optical rotation (London) : 16.054140 Optical rotation (No-London) : 17.556062 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435013 1.469948 0.000000 C004 : 2.503991 2.609373 1.507714 0.000000 H005 : 2.142167 1.090733 2.227784 3.554039 0.000000 H006 : 2.140467 1.090984 2.219549 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.093394 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.152724 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155673 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.153966 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435013 bond distance: C003 C002 1.469948 bond distance: C004 C003 1.507714 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.093394 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.661 bond angle: O001 C002 C003 59.231 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.191 bond angle: C003 C002 H006 119.418 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.109 bond angle: O001 C003 C004 116.600 bond angle: O001 C003 H007 113.414 bond angle: C002 C003 C004 122.397 bond angle: C002 C003 H007 117.197 bond angle: C004 C003 H007 115.439 bond angle: C003 C004 H008 110.623 bond angle: C003 C004 H009 110.735 bond angle: C003 C004 H010 110.637 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.953460E-12 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C003 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 12 minutes 6 seconds - End of Static Property Section Energy: -191.934673 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 19 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093930 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8553172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503496 2.608855 1.507461 0.000000 H005 : 2.142167 1.090733 2.227759 3.553535 0.000000 H006 : 2.140467 1.090984 2.219895 2.831620 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.209875 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094644 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.097014 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096389 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507461 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094644 bond distance: H009 C004 1.097014 bond distance: H010 C004 1.096389 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.562 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.360 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.466 bond angle: C003 C004 H008 110.677 bond angle: C003 C004 H009 110.739 bond angle: C003 C004 H010 110.648 bond angle: H008 C004 H009 108.643 bond angle: H008 C004 H010 108.122 bond angle: H009 C004 H010 107.914 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894207 0.998847 -0.043982 -0.019262 IB 76.285921 0.045892 0.992462 0.113640 IC 85.524387 0.014118 -0.114393 0.993335 Rotational constants -------------------- A B C 18117.7050 6624.8005 5909.1801 MHz 0.604342 0.220980 0.197109 cm-1 Nuclear repulsion energy : 124.399565354141 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440973 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.74 seconds >>>> Total CPU time used in HERMIT: 25.86 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 16:01:21 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440973 NUMBER OF INTEGRALS SORTED 57440973 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.61 SEC. TIME IN SUP1 : 10.57 SEC. TOTAL TIME : 27.70 SEC. >>> Time used in FRMSUP is 27.70 seconds 1 -191.931039217327 3.55999D-01 3.63D-03 1 2 -191.934642723584 2.17007D-02 -3.60D-03 2 3 -191.934665189800 1.54256D-03 -2.25D-05 3 4 -191.934665345173 5.96061D-04 -1.55D-07 4 5 -191.934665364386 1.54385D-04 -1.92D-08 5 6 -191.934665366116 5.45692D-05 -1.73D-09 6 7 -191.934665366370 1.40458D-05 -2.53D-10 7 8 -191.934665366406 3.58011D-06 -3.67D-11 8 9 -191.934665366411 1.33998D-06 -4.72D-12 9 10 -191.934665366413 3.41869D-07 -1.93D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661155 -11.29580197 -11.28879389 -11.23491656 -1.41004981 -1.01242645 -0.90889798 -0.81506190 -0.69471866 -0.64292687 -0.58547782 -0.56117148 -0.52450796 -0.51613391 -0.44475963 -0.43204936 0.03545199 0.04637600 0.04744139 0.05766397 0.06779807 E(LUMO) : 0.03545199 au (symmetry 1) - E(HOMO) : -0.43204936 au (symmetry 1) ------------------------------------------ gap : 0.46750135 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.53126D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934665366413 Nuclear repulsion: 124.399565354141 Electronic energy: -316.334230720554 Final gradient norm: 0.000000341869 Date and time (Linux) : Wed Feb 21 16:07:08 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.00 seconds >>>> Total wall time used in SIRIUS : 347.00 seconds Date and time (Linux) : Wed Feb 21 16:07:08 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093930 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 16:07:08 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00599997 0.01525041 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.45 TOTAL TIME IN TRACD,SORTB,TRAAB 61.23 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 16:19:03 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8553172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346653664 au (Hartrees) -5222.80777429 eV -503924.3915 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241007 au Mass-velocity correction: -0.4767269774 au Total relativistic correction: -0.0956028767 au (0.0498%) Non-relativistic + relativistic energy: -192.0302682431 au Dipole moment ------------- 0.894440 au 2.273439 Debye Dipole moment components ------------------------ au Debye x -0.36843900 -0.93647842 y 0.75367844 1.91565931 z 0.31023192 0.78853081 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611636 -0.3796719 0.4597978 Ey 0.1034146 -0.0596163 0.6915611 Ez -0.6291560 -0.7542445 0.1156817 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614493 -0.3749079 0.4593121 Ey 0.1020882 -0.0592640 0.6909247 Ez -0.6274308 -0.7515676 0.1151438 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019842 Beta (No-London) : 0.021677 Optical rotation (London) : 16.213514 Optical rotation (No-London) : 17.712337 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503496 2.608855 1.507461 0.000000 H005 : 2.142167 1.090733 2.227759 3.553535 0.000000 H006 : 2.140467 1.090984 2.219895 2.831620 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.209875 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094644 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.097014 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096389 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507461 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094644 bond distance: H009 C004 1.097014 bond distance: H010 C004 1.096389 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.562 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.360 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.466 bond angle: C003 C004 H008 110.677 bond angle: C003 C004 H009 110.739 bond angle: C003 C004 H010 110.648 bond angle: H008 C004 H009 108.643 bond angle: H008 C004 H010 108.122 bond angle: H009 C004 H010 107.914 Largest deviation from orthonormality of OMOs:0.162292E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.002042534930524 -0.002042534930524 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 56 seconds - End of Static Property Section Energy: -191.934665 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 20 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093516 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8573172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504485 2.609892 1.508415 0.000000 H005 : 2.142167 1.090733 2.227759 3.554544 0.000000 H006 : 2.140467 1.090984 2.219895 2.832543 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210524 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094737 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096456 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.095842 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.508415 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094737 bond distance: H009 C004 1.096456 bond distance: H010 C004 1.095842 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.575 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.376 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.448 bond angle: C003 C004 H008 110.605 bond angle: C003 C004 H009 110.706 bond angle: C003 C004 H010 110.615 bond angle: H008 C004 H009 108.677 bond angle: H008 C004 H010 108.155 bond angle: H009 C004 H010 107.994 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894214 0.998848 -0.043981 -0.019217 IB 76.325631 0.045886 0.992461 0.113650 IC 85.563974 0.014073 -0.114401 0.993335 Rotational constants -------------------- A B C 18117.7005 6621.3538 5906.4461 MHz 0.604341 0.220865 0.197018 cm-1 Nuclear repulsion energy : 124.386298444183 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440970 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.83 seconds >>>> Total CPU time used in HERMIT: 25.96 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 16:19:31 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440970 NUMBER OF INTEGRALS SORTED 57440970 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.95 SEC. TIME IN SUP1 : 10.52 SEC. TOTAL TIME : 27.00 SEC. >>> Time used in FRMSUP is 27.00 seconds 1 -191.927631333219 5.49157D-01 7.03D-03 1 2 -191.934629533982 2.89893D-02 -7.00D-03 2 3 -191.934668548200 2.11888D-03 -3.90D-05 3 4 -191.934668846557 7.93622D-04 -2.98D-07 4 5 -191.934668878303 1.95846D-04 -3.17D-08 5 6 -191.934668881048 5.04252D-05 -2.74D-09 6 7 -191.934668881266 1.33427D-05 -2.18D-10 7 8 -191.934668881292 3.11821D-06 -2.57D-11 8 9 -191.934668881295 1.33490D-06 -3.47D-12 9 10 -191.934668881297 3.49534D-07 -1.53D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661730 -11.29583177 -11.28879479 -11.23488691 -1.41003375 -1.01228543 -0.90890515 -0.81507200 -0.69467514 -0.64285080 -0.58559521 -0.56125789 -0.52434870 -0.51619445 -0.44469994 -0.43211551 0.03545322 0.04638263 0.04744227 0.05765583 0.06780036 E(LUMO) : 0.03545322 au (symmetry 1) - E(HOMO) : -0.43211551 au (symmetry 1) ------------------------------------------ gap : 0.46756873 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -3.51488D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934668881297 Nuclear repulsion: 124.386298444183 Electronic energy: -316.320967325480 Final gradient norm: 0.000000349534 Date and time (Linux) : Wed Feb 21 16:24:33 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.24 seconds >>>> Total wall time used in SIRIUS : 302.00 seconds Date and time (Linux) : Wed Feb 21 16:24:33 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093516 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 16:24:37 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00600003 -0.01525055 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.19 TOTAL TIME IN TRACD,SORTB,TRAAB 61.25 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 16:36:31 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8573172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346688813 au (Hartrees) -5222.80786994 eV -503924.4008 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240495 au Mass-velocity correction: -0.4767268117 au Total relativistic correction: -0.0956027623 au (0.0498%) Non-relativistic + relativistic energy: -192.0302716436 au Dipole moment ------------- 0.894434 au 2.273425 Debye Dipole moment components ------------------------ au Debye x -0.36850364 -0.93664273 y 0.75360471 1.91547189 z 0.31031858 0.78875107 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612391 -0.3806790 0.4595256 Ey 0.1035630 -0.0592968 0.6896568 Ez -0.6291607 -0.7541054 0.1153510 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615199 -0.3759103 0.4590465 Ey 0.1022348 -0.0589488 0.6890367 Ez -0.6274343 -0.7514299 0.1148166 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020180 Beta (No-London) : 0.021998 Optical rotation (London) : 16.489036 Optical rotation (No-London) : 17.974699 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504485 2.609892 1.508415 0.000000 H005 : 2.142167 1.090733 2.227759 3.554544 0.000000 H006 : 2.140467 1.090984 2.219895 2.832543 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210524 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094737 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096456 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.095842 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.508415 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094737 bond distance: H009 C004 1.096456 bond distance: H010 C004 1.095842 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.575 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.376 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.448 bond angle: C003 C004 H008 110.605 bond angle: C003 C004 H009 110.706 bond angle: C003 C004 H010 110.615 bond angle: H008 C004 H009 108.677 bond angle: H008 C004 H010 108.155 bond angle: H009 C004 H010 107.994 Largest deviation from orthonormality of OMOs:0.149680E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % TOTAL 00:03:46 100 % >>>> Total CPU time used in ABACUS: 3 minutes 46 seconds >>>> Total wall time used in ABACUS: 11 minutes 55 seconds - End of Static Property Section Energy: -191.934669 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 21 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072238 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1908548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504179 2.609269 1.507986 0.000000 H005 : 2.142167 1.090733 2.227759 3.553923 0.000000 H006 : 2.140467 1.090984 2.219895 2.831872 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210284 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094576 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096351 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096566 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507986 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094576 bond distance: H009 C004 1.096351 bond distance: H010 C004 1.096566 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.579 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.356 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.461 bond angle: C003 C004 H008 110.644 bond angle: C003 C004 H009 110.742 bond angle: C003 C004 H010 110.601 bond angle: H008 C004 H009 108.697 bond angle: H008 C004 H010 108.114 bond angle: H009 C004 H010 107.949 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.895101 0.998838 -0.044186 -0.019242 IB 76.306911 0.046091 0.992467 0.113515 IC 85.545680 0.014081 -0.114269 0.993350 Rotational constants -------------------- A B C 18117.1243 6622.9782 5907.7092 MHz 0.604322 0.220919 0.197060 cm-1 Nuclear repulsion energy : 124.392236185146 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.81 seconds >>>> Total CPU time used in HERMIT: 25.94 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 16:36:59 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.16 SEC. TIME IN SUP1 : 10.52 SEC. TOTAL TIME : 28.17 SEC. >>> Time used in FRMSUP is 28.17 seconds 1 -191.932404891335 2.87424D-01 2.26D-03 1 2 -191.934651623363 1.70342D-02 -2.25D-03 2 3 -191.934666086700 1.36701D-03 -1.45D-05 3 4 -191.934666213633 4.87582D-04 -1.27D-07 4 5 -191.934666228965 9.91531D-05 -1.53D-08 5 6 -191.934666229883 4.37475D-05 -9.18D-10 6 7 -191.934666230017 9.86408D-06 -1.35D-10 7 8 -191.934666230027 3.38767D-06 -9.95D-12 8 9 -191.934666230028 9.72884D-07 -1.19D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662666 -11.29582017 -11.28878206 -11.23490172 -1.41004383 -1.01235621 -0.90889209 -0.81507168 -0.69469452 -0.64288956 -0.58556426 -0.56113205 -0.52445219 -0.51622789 -0.44472724 -0.43205942 0.03545137 0.04638081 0.04744354 0.05765364 0.06780096 E(LUMO) : 0.03545137 au (symmetry 1) - E(HOMO) : -0.43205942 au (symmetry 1) ------------------------------------------ gap : 0.46751078 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 2.65127D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934666230028 Nuclear repulsion: 124.392236185146 Electronic energy: -316.326902415175 Final gradient norm: 0.000000972884 Date and time (Linux) : Wed Feb 21 16:41:44 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.94 seconds >>>> Total wall time used in SIRIUS : 285.00 seconds Date and time (Linux) : Wed Feb 21 16:41:44 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072238 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 16:41:45 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00599998 0.01525043 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.46 TOTAL TIME IN TRACD,SORTB,TRAAB 61.07 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 16:53:34 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1908548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346662300 au (Hartrees) -5222.80779779 eV -503924.3938 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240542 au Mass-velocity correction: -0.4767268547 au Total relativistic correction: -0.0956028004 au (0.0498%) Non-relativistic + relativistic energy: -192.0302690305 au Dipole moment ------------- 0.894607 au 2.273865 Debye Dipole moment components ------------------------ au Debye x -0.36849905 -0.93663106 y 0.75381945 1.91601772 z 0.31030115 0.78870676 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613701 -0.3803760 0.4604213 Ey 0.1034600 -0.0591427 0.6909444 Ez -0.6288888 -0.7537919 0.1153135 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0616505 -0.3756049 0.4599358 Ey 0.1021317 -0.0587928 0.6903139 Ez -0.6271670 -0.7511167 0.1147727 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020236 Beta (No-London) : 0.022070 Optical rotation (London) : 16.535056 Optical rotation (No-London) : 18.033645 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504179 2.609269 1.507986 0.000000 H005 : 2.142167 1.090733 2.227759 3.553923 0.000000 H006 : 2.140467 1.090984 2.219895 2.831872 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210284 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094576 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096351 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096566 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507986 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094576 bond distance: H009 C004 1.096351 bond distance: H010 C004 1.096566 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.579 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.356 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.461 bond angle: C003 C004 H008 110.644 bond angle: C003 C004 H009 110.742 bond angle: C003 C004 H010 110.601 bond angle: H008 C004 H009 108.697 bond angle: H008 C004 H010 108.114 bond angle: H009 C004 H010 107.949 Largest deviation from orthonormality of OMOs:0.835110E-12 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.001178919347922 -0.001178919347922 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 51 % REST 00:00:02 1 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 49 seconds - End of Static Property Section Energy: -191.934666 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 22 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072652 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1888548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503803 2.609478 1.507889 0.000000 H005 : 2.142167 1.090733 2.227759 3.554155 0.000000 H006 : 2.140467 1.090984 2.219895 2.832291 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210114 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094805 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.097119 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.095665 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507889 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094805 bond distance: H009 C004 1.097119 bond distance: H010 C004 1.095665 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.558 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.379 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.454 bond angle: C003 C004 H008 110.638 bond angle: C003 C004 H009 110.703 bond angle: C003 C004 H010 110.662 bond angle: H008 C004 H009 108.624 bond angle: H008 C004 H010 108.163 bond angle: H009 C004 H010 107.959 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893321 0.998856 -0.043777 -0.019236 IB 76.304639 0.045687 0.992455 0.113776 IC 85.542681 0.014111 -0.114524 0.993320 Rotational constants -------------------- A B C 18118.2804 6623.1754 5907.9164 MHz 0.604361 0.220925 0.197067 cm-1 Nuclear repulsion energy : 124.393623318145 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440973 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 26.09 seconds >>>> Total CPU time used in HERMIT: 26.23 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 16:54:02 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440973 NUMBER OF INTEGRALS SORTED 57440973 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.70 SEC. TIME IN SUP1 : 10.54 SEC. TOTAL TIME : 26.78 SEC. >>> Time used in FRMSUP is 26.78 seconds 1 -191.931980220675 2.73629D-01 2.69D-03 1 2 -191.934647591293 1.94001D-02 -2.67D-03 2 3 -191.934667800757 1.50330D-03 -2.02D-05 3 4 -191.934667947972 7.67803D-04 -1.47D-07 4 5 -191.934667979824 1.58099D-04 -3.19D-08 5 6 -191.934667982053 5.53288D-05 -2.23D-09 6 7 -191.934667982342 1.33054D-05 -2.89D-10 7 8 -191.934667982377 3.83709D-06 -3.53D-11 8 9 -191.934667982381 1.52907D-06 -3.98D-12 9 10 -191.934667982380 3.35805D-07 1.36D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660218 -11.29581367 -11.28880664 -11.23490184 -1.41003973 -1.01235558 -0.90891106 -0.81506231 -0.69469936 -0.64288809 -0.58550914 -0.56129698 -0.52440404 -0.51610086 -0.44473251 -0.43210539 0.03545385 0.04637782 0.04744013 0.05766615 0.06779748 E(LUMO) : 0.03545385 au (symmetry 1) - E(HOMO) : -0.43210539 au (symmetry 1) ------------------------------------------ gap : 0.46755924 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -1.75235D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934667982380 Nuclear repulsion: 124.393623318145 Electronic energy: -316.328291300525 Final gradient norm: 0.000000335805 Date and time (Linux) : Wed Feb 21 16:58:59 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.00 seconds >>>> Total wall time used in SIRIUS : 297.00 seconds Date and time (Linux) : Wed Feb 21 16:58:59 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072652 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 16:59:01 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00600002 -0.01525052 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 37.51 TOTAL TIME IN TRACD,SORTB,TRAAB 61.23 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 57 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 17:10:25 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1888548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346679824 au (Hartrees) -5222.80784548 eV -503924.3984 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240954 au Mass-velocity correction: -0.4767269336 au Total relativistic correction: -0.0956028382 au (0.0498%) Non-relativistic + relativistic energy: -192.0302708206 au Dipole moment ------------- 0.894266 au 2.272998 Debye Dipole moment components ------------------------ au Debye x -0.36844330 -0.93648934 y 0.75346367 1.91511341 z 0.31024900 0.78857422 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0610326 -0.3799733 0.4589021 Ey 0.1035178 -0.0597701 0.6902754 Ez -0.6294277 -0.7545580 0.1157193 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0613188 -0.3752118 0.4584226 Ey 0.1021915 -0.0594197 0.6896494 Ez -0.6276980 -0.7518809 0.1151878 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019785 Beta (No-London) : 0.021603 Optical rotation (London) : 16.166517 Optical rotation (No-London) : 17.652431 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503803 2.609478 1.507889 0.000000 H005 : 2.142167 1.090733 2.227759 3.554155 0.000000 H006 : 2.140467 1.090984 2.219895 2.832291 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210114 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094805 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.097119 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.095665 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507889 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094805 bond distance: H009 C004 1.097119 bond distance: H010 C004 1.095665 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.558 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.379 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.454 bond angle: C003 C004 H008 110.638 bond angle: C003 C004 H009 110.703 bond angle: C003 C004 H010 110.662 bond angle: H008 C004 H009 108.624 bond angle: H008 C004 H010 108.163 bond angle: H009 C004 H010 107.959 Largest deviation from orthonormality of OMOs:0.713466E-12 - found for element 141 129 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 48 % LNRABA 00:01:57 51 % TOTAL 00:03:48 100 % >>>> Total CPU time used in ABACUS: 3 minutes 48 seconds >>>> Total wall time used in ABACUS: 11 minutes 25 seconds - End of Static Property Section Energy: -191.934668 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 23 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008176 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2800475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504011 2.609355 1.507714 0.000000 H005 : 2.142167 1.090733 2.227759 3.553929 0.000000 H006 : 2.140467 1.090984 2.219895 2.832234 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.209790 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.095205 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096501 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096070 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507714 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.095205 bond distance: H009 C004 1.096501 bond distance: H010 C004 1.096070 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.584 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.382 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.439 bond angle: C003 C004 H008 110.626 bond angle: C003 C004 H009 110.753 bond angle: C003 C004 H010 110.650 bond angle: H008 C004 H009 108.640 bond angle: H008 C004 H010 108.105 bond angle: H009 C004 H010 107.974 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.891997 0.998844 -0.043985 -0.019411 IB 76.303872 0.045913 0.992458 0.113664 IC 85.544633 0.014265 -0.114424 0.993330 Rotational constants -------------------- A B C 18119.1404 6623.2420 5907.7816 MHz 0.604389 0.220928 0.197062 cm-1 Nuclear repulsion energy : 124.394382156691 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440976 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.87 seconds >>>> Total CPU time used in HERMIT: 26.01 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 17:10:53 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440976 NUMBER OF INTEGRALS SORTED 57440976 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.37 SEC. TIME IN SUP1 : 11.07 SEC. TOTAL TIME : 27.98 SEC. >>> Time used in FRMSUP is 27.98 seconds 1 -191.933165961683 2.10437D-01 1.50D-03 1 2 -191.934653572437 1.43932D-02 -1.49D-03 2 3 -191.934664541160 1.04046D-03 -1.10D-05 3 4 -191.934664620823 3.95758D-04 -7.97D-08 4 5 -191.934664630440 1.00158D-04 -9.62D-09 5 6 -191.934664631351 3.78247D-05 -9.11D-10 6 7 -191.934664631468 1.02702D-05 -1.17D-10 7 8 -191.934664631486 3.01791D-06 -1.88D-11 8 9 -191.934664631489 1.15597D-06 -2.56D-12 9 10 -191.934664631486 2.52653D-07 2.67D-12 10 DIIS converged in 10 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662488 -11.29580886 -11.28879956 -11.23490919 -1.41004770 -1.01239614 -0.90890341 -0.81505384 -0.69470683 -0.64290540 -0.58559720 -0.56113229 -0.52448671 -0.51609861 -0.44474608 -0.43208308 0.03545256 0.04637848 0.04744358 0.05765318 0.06779924 E(LUMO) : 0.03545256 au (symmetry 1) - E(HOMO) : -0.43208308 au (symmetry 1) ------------------------------------------ gap : 0.46753564 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 3.35089D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934664631486 Nuclear repulsion: 124.394382156691 Electronic energy: -316.329046788177 Final gradient norm: 0.000000252653 Date and time (Linux) : Wed Feb 21 17:16:28 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 43.21 seconds >>>> Total wall time used in SIRIUS : 335.00 seconds Date and time (Linux) : Wed Feb 21 17:16:28 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008176 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 17:16:28 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00600001 0.01525049 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 37.02 TOTAL TIME IN TRACD,SORTB,TRAAB 61.86 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 57 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 17:27:52 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2800475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346646315 au (Hartrees) -5222.80775429 eV -503924.3896 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240439 au Mass-velocity correction: -0.4767268658 au Total relativistic correction: -0.0956028219 au (0.0498%) Non-relativistic + relativistic energy: -192.0302674534 au Dipole moment ------------- 0.894517 au 2.273636 Debye Dipole moment components ------------------------ au Debye x -0.36852809 -0.93670487 y 0.75367766 1.91565732 z 0.31035140 0.78883448 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612214 -0.3800866 0.4597895 Ey 0.1033857 -0.0590706 0.6903463 Ez -0.6291438 -0.7550007 0.1151477 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615031 -0.3753221 0.4593068 Ey 0.1020579 -0.0587237 0.6897245 Ez -0.6274191 -0.7523207 0.1146138 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020022 Beta (No-London) : 0.021846 Optical rotation (London) : 16.359927 Optical rotation (No-London) : 17.850678 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.504011 2.609355 1.507714 0.000000 H005 : 2.142167 1.090733 2.227759 3.553929 0.000000 H006 : 2.140467 1.090984 2.219895 2.832234 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.209790 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.095205 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096501 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096070 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507714 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.095205 bond distance: H009 C004 1.096501 bond distance: H010 C004 1.096070 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.584 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.382 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.439 bond angle: C003 C004 H008 110.626 bond angle: C003 C004 H009 110.753 bond angle: C003 C004 H010 110.650 bond angle: H008 C004 H009 108.640 bond angle: H008 C004 H010 108.105 bond angle: H009 C004 H010 107.974 Largest deviation from orthonormality of OMOs:0.958567E-12 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002777461645564 -0.002777461645564 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 48 % LNRABA 00:01:57 51 % REST 00:00:02 1 % TOTAL 00:03:47 100 % >>>> Total CPU time used in ABACUS: 3 minutes 47 seconds >>>> Total wall time used in ABACUS: 11 minutes 25 seconds - End of Static Property Section Energy: -191.934665 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 24 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008590 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2820475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503971 2.609391 1.508162 0.000000 H005 : 2.142167 1.090733 2.227759 3.554150 0.000000 H006 : 2.140467 1.090984 2.219895 2.831929 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210608 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094176 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096969 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096160 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.508162 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094176 bond distance: H009 C004 1.096969 bond distance: H010 C004 1.096160 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.553 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.353 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.475 bond angle: C003 C004 H008 110.656 bond angle: C003 C004 H009 110.693 bond angle: C003 C004 H010 110.613 bond angle: H008 C004 H009 108.681 bond angle: H008 C004 H010 108.173 bond angle: H009 C004 H010 107.934 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.896425 0.998851 -0.043978 -0.019067 IB 76.307680 0.045866 0.992464 0.113626 IC 85.543726 0.013926 -0.114370 0.993341 Rotational constants -------------------- A B C 18116.2640 6622.9114 5907.8442 MHz 0.604294 0.220917 0.197064 cm-1 Nuclear repulsion energy : 124.391477776639 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440964 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.71 seconds >>>> Total CPU time used in HERMIT: 25.85 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 17:28:20 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440964 NUMBER OF INTEGRALS SORTED 57440964 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.99 SEC. TIME IN SUP1 : 10.75 SEC. TOTAL TIME : 27.24 SEC. >>> Time used in FRMSUP is 27.24 seconds 1 -191.930798875340 3.52048D-01 3.87D-03 1 2 -191.934642352265 2.28679D-02 -3.84D-03 2 3 -191.934669385442 1.43308D-03 -2.70D-05 3 4 -191.934669558557 2.65455D-04 -1.73D-07 4 5 -191.934669564894 1.13287D-04 -6.34D-09 5 6 -191.934669565945 3.12736D-05 -1.05D-09 6 7 -191.934669566043 1.34633D-05 -9.80D-11 7 8 -191.934669566061 2.56393D-06 -1.73D-11 8 9 -191.934669566058 9.96709D-07 2.44D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660396 -11.29582505 -11.28878900 -11.23489430 -1.41003584 -1.01231568 -0.90889971 -0.81508015 -0.69468693 -0.64287235 -0.58547564 -0.56129748 -0.52436960 -0.51622975 -0.44471354 -0.43208186 0.03545265 0.04638016 0.04744008 0.05766663 0.06779919 E(LUMO) : 0.03545265 au (symmetry 1) - E(HOMO) : -0.43208186 au (symmetry 1) ------------------------------------------ gap : 0.46753452 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -4.93457D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934669566058 Nuclear repulsion: 124.391477776639 Electronic energy: -316.326147342697 Final gradient norm: 0.000000996709 Date and time (Linux) : Wed Feb 21 17:33:49 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.00 seconds >>>> Total wall time used in SIRIUS : 329.00 seconds Date and time (Linux) : Wed Feb 21 17:33:49 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008590 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 17:33:49 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00599999 -0.01525046 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.26 TOTAL TIME IN TRACD,SORTB,TRAAB 61.51 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 17:45:09 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2820475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346695661 au (Hartrees) -5222.80788857 eV -503924.4026 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241062 au Mass-velocity correction: -0.4767269232 au Total relativistic correction: -0.0956028170 au (0.0498%) Non-relativistic + relativistic energy: -192.0302723831 au Dipole moment ------------- 0.894356 au 2.273227 Debye Dipole moment components ------------------------ au Debye x -0.36841414 -0.93641524 y 0.75360518 1.91547310 z 0.31019938 0.78844809 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611811 -0.3802635 0.4595335 Ey 0.1035919 -0.0598421 0.6908714 Ez -0.6291732 -0.7533516 0.1158845 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614660 -0.3754954 0.4590512 Ey 0.1022652 -0.0594886 0.6902367 Ez -0.6274464 -0.7506793 0.1153462 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020000 Beta (No-London) : 0.021828 Optical rotation (London) : 16.342296 Optical rotation (No-London) : 17.835995 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503971 2.609391 1.508162 0.000000 H005 : 2.142167 1.090733 2.227759 3.554150 0.000000 H006 : 2.140467 1.090984 2.219895 2.831929 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210608 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094176 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096969 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096160 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.508162 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094176 bond distance: H009 C004 1.096969 bond distance: H010 C004 1.096160 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.553 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.353 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.475 bond angle: C003 C004 H008 110.656 bond angle: C003 C004 H009 110.693 bond angle: C003 C004 H010 110.613 bond angle: H008 C004 H009 108.681 bond angle: H008 C004 H010 108.173 bond angle: H009 C004 H010 107.934 Largest deviation from orthonormality of OMOs:0.637115E-12 - found for element 141 129 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: C004 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 21 seconds - End of Static Property Section Energy: -191.934670 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 25 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093740 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5444102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142426 1.091135 2.228240 3.554544 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840714 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518883 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.795201 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.973133 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.358117 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3581 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091135 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.477 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.186 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.033 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894270 0.998848 -0.043969 -0.019233 IB 76.307669 0.045877 0.992461 0.113648 IC 85.546117 0.014091 -0.114399 0.993335 Rotational constants -------------------- A B C 18117.6639 6622.9124 5907.6790 MHz 0.604340 0.220917 0.197059 cm-1 Nuclear repulsion energy : 124.391057772952 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440976 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.62 seconds >>>> Total CPU time used in HERMIT: 25.75 seconds >>>> Total wall time used in HERMIT: 26.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 17:45:36 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440976 NUMBER OF INTEGRALS SORTED 57440976 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 15.82 SEC. TIME IN SUP1 : 10.79 SEC. TOTAL TIME : 27.13 SEC. >>> Time used in FRMSUP is 27.13 seconds 1 -191.933556294128 1.89333D-01 1.11D-03 1 2 -191.934654914258 1.22019D-02 -1.10D-03 2 3 -191.934662887502 9.42155D-04 -7.97D-06 3 4 -191.934662952856 3.36039D-04 -6.54D-08 4 5 -191.934662960044 7.50648D-05 -7.19D-09 5 6 -191.934662960558 3.14982D-05 -5.14D-10 6 7 -191.934662960629 7.64942D-06 -7.09D-11 7 8 -191.934662960640 2.32044D-06 -1.09D-11 8 9 -191.934662960641 6.68029D-07 -1.08D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661563 -11.29582661 -11.28883767 -11.23490682 -1.41004485 -1.01236074 -0.90885805 -0.81506556 -0.69465752 -0.64289380 -0.58552587 -0.56120561 -0.52442263 -0.51614855 -0.44471850 -0.43209465 0.03545298 0.04637990 0.04744167 0.05765949 0.06779871 E(LUMO) : 0.03545298 au (symmetry 1) - E(HOMO) : -0.43209465 au (symmetry 1) ------------------------------------------ gap : 0.46754764 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 6.60542D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934662960641 Nuclear repulsion: 124.391057772952 Electronic energy: -316.325720733593 Final gradient norm: 0.000000668029 Date and time (Linux) : Wed Feb 21 17:50:33 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 40.88 seconds >>>> Total wall time used in SIRIUS : 297.00 seconds Date and time (Linux) : Wed Feb 21 17:50:33 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093740 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 17:50:33 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00099997 0.00254168 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.58 TOTAL TIME IN TRACD,SORTB,TRAAB 61.16 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 18:02:13 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5444102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346629606 au (Hartrees) -5222.80770883 eV -503924.3852 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239687 au Mass-velocity correction: -0.4767267050 au Total relativistic correction: -0.0956027362 au (0.0498%) Non-relativistic + relativistic energy: -192.0302656968 au Dipole moment ------------- 0.894367 au 2.273254 Debye Dipole moment components ------------------------ au Debye x -0.36855435 -0.93677160 y 0.75355128 1.91533610 z 0.31019394 0.78843426 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614389 -0.3799881 0.4599601 Ey 0.1035253 -0.0593727 0.6904094 Ez -0.6293783 -0.7538172 0.1156340 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0617222 -0.3752221 0.4594811 Ey 0.1021959 -0.0590211 0.6897823 Ez -0.6276536 -0.7511397 0.1150976 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020151 Beta (No-London) : 0.021973 Optical rotation (London) : 16.465831 Optical rotation (No-London) : 17.954662 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142426 1.091135 2.228240 3.554544 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840714 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518883 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.795201 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.973133 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.358117 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3581 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091135 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.477 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.186 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.033 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.666185E-12 - found for element 33 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004448307038274 -0.004448307038274 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:02 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 41 seconds - End of Static Property Section Energy: -191.934663 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 26 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093706 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5424102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141909 1.090330 2.227277 3.553535 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840187 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518030 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794283 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972077 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357157 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3572 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090330 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.488 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.158 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.048 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894150 0.998846 -0.043993 -0.019246 IB 76.303878 0.045902 0.992461 0.113643 IC 85.542239 0.014101 -0.114395 0.993335 Rotational constants -------------------- A B C 18117.7416 6623.2414 5907.9469 MHz 0.604343 0.220928 0.197068 cm-1 Nuclear repulsion energy : 124.394803943489 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.78 seconds >>>> Total CPU time used in HERMIT: 25.91 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 18:02:41 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.29 SEC. TIME IN SUP1 : 10.27 SEC. TOTAL TIME : 27.09 SEC. >>> Time used in FRMSUP is 27.09 seconds 1 -191.934127068714 1.37150D-01 5.36D-04 1 2 -191.934667101889 8.31404D-03 -5.40D-04 2 3 -191.934671570047 7.47934D-04 -4.47D-06 3 4 -191.934671620365 2.14402D-04 -5.03D-08 4 5 -191.934671623483 5.12712D-05 -3.12D-09 5 6 -191.934671623789 1.32691D-05 -3.06D-10 6 7 -191.934671623818 6.43287D-06 -2.86D-11 7 8 -191.934671623819 1.66534D-06 -1.48D-12 8 9 -191.934671623817 6.19847D-07 1.99D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661317 -11.29580717 -11.28875110 -11.23489660 -1.41003869 -1.01235102 -0.90894515 -0.81506837 -0.69473627 -0.64288382 -0.58554687 -0.56122395 -0.52443335 -0.51618064 -0.44474112 -0.43207033 0.03545223 0.04637873 0.04744199 0.05766031 0.06779973 E(LUMO) : 0.03545223 au (symmetry 1) - E(HOMO) : -0.43207033 au (symmetry 1) ------------------------------------------ gap : 0.46752256 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -8.66318D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934671623817 Nuclear repulsion: 124.394803943489 Electronic energy: -316.329475567306 Final gradient norm: 0.000000619847 Date and time (Linux) : Wed Feb 21 18:07:21 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 40.80 seconds >>>> Total wall time used in SIRIUS : 280.00 seconds Date and time (Linux) : Wed Feb 21 18:07:21 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093706 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 18:07:22 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00100003 -0.00254181 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.92 TOTAL TIME IN TRACD,SORTB,TRAAB 61.56 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898974 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 18:19:08 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5424102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346716238 au (Hartrees) -5222.80794457 eV -503924.4080 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241805 au Mass-velocity correction: -0.4767270828 au Total relativistic correction: -0.0956029022 au (0.0498%) Non-relativistic + relativistic energy: -192.0302745261 au Dipole moment ------------- 0.894507 au 2.273611 Debye Dipole moment components ------------------------ au Debye x -0.36838928 -0.93635204 y 0.75373176 1.91579483 z 0.31035656 0.78884761 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0609638 -0.3803614 0.4593637 Ey 0.1034526 -0.0595404 0.6908066 Ez -0.6289384 -0.7545307 0.1153987 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612471 -0.3755949 0.4588778 Ey 0.1021273 -0.0591916 0.6901771 Ez -0.6272116 -0.7518558 0.1148628 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019871 Beta (No-London) : 0.021701 Optical rotation (London) : 16.236852 Optical rotation (No-London) : 17.732484 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141909 1.090330 2.227277 3.553535 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840187 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518030 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794283 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972077 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357157 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3572 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090330 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.488 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.158 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.048 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.100142E-11 - found for element 34 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 46 seconds - End of Static Property Section Energy: -191.934672 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 27 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072428 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6640858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142580 1.090861 2.227977 3.554155 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840353 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518695 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794818 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972603 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357845 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3578 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090861 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.510 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.183 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.020 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.895273 0.998848 -0.043962 -0.019239 IB 76.305627 0.045871 0.992459 0.113668 IC 85.545221 0.014097 -0.114419 0.993333 Rotational constants -------------------- A B C 18117.0123 6623.0896 5907.7410 MHz 0.604318 0.220922 0.197061 cm-1 Nuclear repulsion energy : 124.392025218702 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440964 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.85 seconds >>>> Total CPU time used in HERMIT: 25.98 seconds >>>> Total wall time used in HERMIT: 29.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 18:19:37 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440964 NUMBER OF INTEGRALS SORTED 57440964 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.71 SEC. TIME IN SUP1 : 10.63 SEC. TOTAL TIME : 27.87 SEC. >>> Time used in FRMSUP is 27.87 seconds 1 -191.934369483833 1.05597D-01 3.02D-04 1 2 -191.934661827498 5.84299D-03 -2.92D-04 2 3 -191.934663876877 4.93407D-04 -2.05D-06 3 4 -191.934663898734 1.36520D-04 -2.19D-08 4 5 -191.934663899823 5.54570D-05 -1.09D-09 5 6 -191.934663900031 1.19916D-05 -2.08D-10 6 7 -191.934663900046 4.63866D-06 -1.45D-11 7 8 -191.934663900055 1.15824D-06 -9.44D-12 8 9 -191.934663900049 4.16693D-07 5.91D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662916 -11.29581826 -11.28881037 -11.23490149 -1.41004668 -1.01235724 -0.90889580 -0.81506780 -0.69467527 -0.64289319 -0.58554023 -0.56121908 -0.52440805 -0.51617224 -0.44473543 -0.43207967 0.03545188 0.04637897 0.04744161 0.05765951 0.06780048 E(LUMO) : 0.03545188 au (symmetry 1) - E(HOMO) : -0.43207967 au (symmetry 1) ------------------------------------------ gap : 0.46753155 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.72377D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934663900049 Nuclear repulsion: 124.392025218702 Electronic energy: -316.326689118751 Final gradient norm: 0.000000416693 Date and time (Linux) : Wed Feb 21 18:25:22 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.62 seconds >>>> Total wall time used in SIRIUS : 345.00 seconds Date and time (Linux) : Wed Feb 21 18:25:22 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072428 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 18:25:22 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00099998 0.00254170 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 33.51 TOTAL TIME IN TRACD,SORTB,TRAAB 61.19 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 18:37:08 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6640858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346639000 au (Hartrees) -5222.80773439 eV -503924.3877 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240184 au Mass-velocity correction: -0.4767267969 au Total relativistic correction: -0.0956027785 au (0.0498%) Non-relativistic + relativistic energy: -192.0302666786 au Dipole moment ------------- 0.894476 au 2.273532 Debye Dipole moment components ------------------------ au Debye x -0.36850831 -0.93665460 y 0.75366602 1.91562774 z 0.31028522 0.78866627 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612403 -0.3801247 0.4596471 Ey 0.1034682 -0.0593855 0.6905346 Ez -0.6292627 -0.7540281 0.1154997 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615233 -0.3753575 0.4591631 Ey 0.1021410 -0.0590332 0.6899057 Ez -0.6275346 -0.7513514 0.1149612 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019951 Beta (No-London) : 0.021777 Optical rotation (London) : 16.302201 Optical rotation (No-London) : 17.794238 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142580 1.090861 2.227977 3.554155 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840353 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518695 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794818 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972603 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357845 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3578 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090861 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.510 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.183 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.020 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.868999E-12 - found for element 74 34 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003508898799964 -0.003508898799964 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 51 % REST 00:00:01 1 % TOTAL 00:03:43 100 % >>>> Total CPU time used in ABACUS: 3 minutes 43 seconds >>>> Total wall time used in ABACUS: 11 minutes 46 seconds - End of Static Property Section Energy: -191.934664 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 28 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072462 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6620858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141755 1.090604 2.227541 3.553923 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840549 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518218 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794666 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972607 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357429 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3574 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090604 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.456 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.162 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.060 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893148 0.998846 -0.044000 -0.019239 IB 76.305919 0.045908 0.992463 0.113622 IC 85.543135 0.014095 -0.114374 0.993338 Rotational constants -------------------- A B C 18118.3928 6623.0642 5907.8850 MHz 0.604365 0.220922 0.197066 cm-1 Nuclear repulsion energy : 124.393835307536 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440977 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.84 seconds >>>> Total CPU time used in HERMIT: 25.98 seconds >>>> Total wall time used in HERMIT: 29.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 18:37:37 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440977 NUMBER OF INTEGRALS SORTED 57440977 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.71 SEC. TIME IN SUP1 : 10.31 SEC. TOTAL TIME : 27.55 SEC. >>> Time used in FRMSUP is 27.55 seconds 1 -191.934321176120 1.04997D-01 3.43D-04 1 2 -191.934667893492 6.79621D-03 -3.47D-04 2 3 -191.934670800777 7.10608D-04 -2.91D-06 3 4 -191.934670831107 4.06299D-04 -3.03D-08 4 5 -191.934670839111 6.32332D-05 -8.00D-09 5 6 -191.934670839582 2.24309D-05 -4.71D-10 6 7 -191.934670839645 8.18804D-06 -6.32D-11 7 8 -191.934670839661 1.88885D-06 -1.59D-11 8 9 -191.934670839661 5.78781D-07 -1.71D-13 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57659971 -11.29581553 -11.28877837 -11.23490197 -1.41003688 -1.01235453 -0.90890730 -0.81506613 -0.69471851 -0.64288443 -0.58553248 -0.56121048 -0.52444792 -0.51615696 -0.44472422 -0.43208533 0.03545333 0.04637967 0.04744205 0.05766029 0.06779795 E(LUMO) : 0.03545333 au (symmetry 1) - E(HOMO) : -0.43208533 au (symmetry 1) ------------------------------------------ gap : 0.46753866 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -6.93961D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934670839661 Nuclear repulsion: 124.393835307536 Electronic energy: -316.328506147198 Final gradient norm: 0.000000578781 Date and time (Linux) : Wed Feb 21 18:42:12 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.22 seconds >>>> Total wall time used in SIRIUS : 275.00 seconds Date and time (Linux) : Wed Feb 21 18:42:12 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072462 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 18:42:13 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00100002 -0.00254179 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.97 TOTAL TIME IN TRACD,SORTB,TRAAB 61.35 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 18:54:27 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6620858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346708397 au (Hartrees) -5222.80792323 eV -503924.4059 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241306 au Mass-velocity correction: -0.4767269903 au Total relativistic correction: -0.0956028597 au (0.0498%) Non-relativistic + relativistic energy: -192.0302736993 au Dipole moment ------------- 0.894398 au 2.273332 Debye Dipole moment components ------------------------ au Debye x -0.36843469 -0.93646748 y 0.75361696 1.91550303 z 0.31026514 0.78861523 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611623 -0.3802248 0.4596760 Ey 0.1035098 -0.0595273 0.6906813 Ez -0.6290541 -0.7543201 0.1155328 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614459 -0.3754594 0.4591951 Ey 0.1021825 -0.0591793 0.6900537 Ez -0.6273307 -0.7516443 0.1149990 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020070 Beta (No-London) : 0.021897 Optical rotation (London) : 16.399774 Optical rotation (No-London) : 17.892192 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141755 1.090604 2.227541 3.553923 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840549 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518218 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794666 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972607 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357429 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3574 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090604 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.456 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.162 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.060 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.169953E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 12 minutes 14 seconds - End of Static Property Section Energy: -191.934671 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 29 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008366 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1270406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142375 1.091051 2.227784 3.554150 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840899 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518254 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794994 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972639 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357716 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3577 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091051 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.479 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.151 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.058 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894887 0.998847 -0.043981 -0.019223 IB 76.306285 0.045888 0.992454 0.113709 IC 85.544270 0.014077 -0.114460 0.993328 Rotational constants -------------------- A B C 18117.2630 6623.0325 5907.8066 MHz 0.604327 0.220921 0.197063 cm-1 Nuclear repulsion energy : 124.391779895961 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440977 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.77 seconds >>>> Total CPU time used in HERMIT: 25.90 seconds >>>> Total wall time used in HERMIT: 28.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 18:54:55 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440977 NUMBER OF INTEGRALS SORTED 57440977 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.37 SEC. TIME IN SUP1 : 10.39 SEC. TOTAL TIME : 28.35 SEC. >>> Time used in FRMSUP is 28.35 seconds 1 -191.934455283179 8.58289D-02 2.16D-04 1 2 -191.934661868994 5.18909D-03 -2.07D-04 2 3 -191.934663596590 4.97333D-04 -1.73D-06 3 4 -191.934663616667 2.18235D-04 -2.01D-08 4 5 -191.934663619117 5.29054D-05 -2.45D-09 5 6 -191.934663619403 1.48082D-05 -2.86D-10 6 7 -191.934663619435 6.18109D-06 -3.21D-11 7 8 -191.934663619442 1.47321D-06 -6.54D-12 8 9 -191.934663619443 4.68302D-07 -9.66D-13 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662044 -11.29581258 -11.28882919 -11.23490110 -1.41004569 -1.01235606 -0.90887380 -0.81505269 -0.69466794 -0.64288994 -0.58552479 -0.56121327 -0.52442405 -0.51615793 -0.44473728 -0.43206962 0.03545229 0.04637971 0.04744205 0.05765958 0.06780095 E(LUMO) : 0.03545229 au (symmetry 1) - E(HOMO) : -0.43206962 au (symmetry 1) ------------------------------------------ gap : 0.46752191 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 7.22022D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934663619443 Nuclear repulsion: 124.391779895961 Electronic energy: -316.326443515404 Final gradient norm: 0.000000468302 Date and time (Linux) : Wed Feb 21 18:59:50 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.02 seconds >>>> Total wall time used in SIRIUS : 295.00 seconds Date and time (Linux) : Wed Feb 21 18:59:50 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008366 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 18:59:51 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00100001 0.00254176 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.26 TOTAL TIME IN TRACD,SORTB,TRAAB 61.22 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 19:11:27 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1270406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346636194 au (Hartrees) -5222.80772676 eV -503924.3870 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239929 au Mass-velocity correction: -0.4767267464 au Total relativistic correction: -0.0956027535 au (0.0498%) Non-relativistic + relativistic energy: -192.0302663729 au Dipole moment ------------- 0.894451 au 2.273467 Debye Dipole moment components ------------------------ au Debye x -0.36856127 -0.93678921 y 0.75361661 1.91550215 z 0.31026936 0.78862597 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614189 -0.3800261 0.4598742 Ey 0.1034557 -0.0593210 0.6905281 Ez -0.6293944 -0.7538296 0.1155661 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0617009 -0.3752624 0.4593943 Ey 0.1021284 -0.0589707 0.6898983 Ez -0.6276699 -0.7511518 0.1150292 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020137 Beta (No-London) : 0.021961 Optical rotation (London) : 16.453892 Optical rotation (No-London) : 17.944271 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142375 1.091051 2.227784 3.554150 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840899 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518254 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794994 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972639 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357716 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3577 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.091051 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.479 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.151 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.058 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.630338E-12 - found for element 34 135 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003789505115037 -0.003789505115037 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:01 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 37 seconds - End of Static Property Section Energy: -191.934664 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 30 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008400 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1250406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141960 1.090414 2.227733 3.553929 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840003 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518659 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794490 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972570 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357558 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090414 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.487 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.194 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.023 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893534 0.998847 -0.043982 -0.019255 IB 76.305262 0.045890 0.992468 0.113581 IC 85.544085 0.014115 -0.114334 0.993342 Rotational constants -------------------- A B C 18118.1420 6623.1213 5907.8194 MHz 0.604356 0.220924 0.197064 cm-1 Nuclear repulsion energy : 124.394081096305 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440965 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.81 seconds >>>> Total CPU time used in HERMIT: 25.95 seconds >>>> Total wall time used in HERMIT: 29.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 19:11:57 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440965 NUMBER OF INTEGRALS SORTED 57440965 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.63 SEC. TIME IN SUP1 : 10.75 SEC. TOTAL TIME : 27.93 SEC. >>> Time used in FRMSUP is 27.93 seconds 1 -191.934250420041 1.08479D-01 4.13D-04 1 2 -191.934666587943 7.97425D-03 -4.16D-04 2 3 -191.934670982877 6.92241D-04 -4.39D-06 3 4 -191.934671023755 2.85301D-04 -4.09D-08 4 5 -191.934671027740 6.74584D-05 -3.98D-09 5 6 -191.934671028131 1.21030D-05 -3.91D-10 6 7 -191.934671028150 4.80291D-06 -1.88D-11 7 8 -191.934671028149 1.23932D-06 9.09D-13 8 9 -191.934671028153 3.74931D-07 -4.43D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660845 -11.29582131 -11.28875950 -11.23490237 -1.41003789 -1.01235573 -0.90892936 -0.81508128 -0.69472585 -0.64288770 -0.58554794 -0.56121629 -0.52443191 -0.51617131 -0.44472239 -0.43209539 0.03545292 0.04637891 0.04744162 0.05766022 0.06779749 E(LUMO) : 0.03545292 au (symmetry 1) - E(HOMO) : -0.43209539 au (symmetry 1) ------------------------------------------ gap : 0.46754830 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -7.40871D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934671028153 Nuclear repulsion: 124.394081096305 Electronic energy: -316.328752124458 Final gradient norm: 0.000000374931 Date and time (Linux) : Wed Feb 21 19:17:13 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.65 seconds >>>> Total wall time used in SIRIUS : 316.00 seconds Date and time (Linux) : Wed Feb 21 19:17:13 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008400 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 19:17:13 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00099999 -0.00254173 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.89 TOTAL TIME IN TRACD,SORTB,TRAAB 61.15 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 19:28:48 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1250406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346710282 au (Hartrees) -5222.80792836 eV -503924.4064 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241562 au Mass-velocity correction: -0.4767270410 au Total relativistic correction: -0.0956028848 au (0.0498%) Non-relativistic + relativistic energy: -192.0302739130 au Dipole moment ------------- 0.894423 au 2.273396 Debye Dipole moment components ------------------------ au Debye x -0.36838198 -0.93633349 y 0.75366623 1.91562827 z 0.31028091 0.78865533 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0609840 -0.3803232 0.4594490 Ey 0.1035223 -0.0595918 0.6906879 Ez -0.6289227 -0.7545181 0.1154667 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612685 -0.3755543 0.4589640 Ey 0.1021949 -0.0592418 0.6900612 Ez -0.6271957 -0.7518435 0.1149314 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019885 Beta (No-London) : 0.021713 Optical rotation (London) : 16.248304 Optical rotation (No-London) : 17.742382 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.141960 1.090414 2.227733 3.553929 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840003 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518659 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794490 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972570 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357558 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090414 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.487 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.194 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.023 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.714759E-12 - found for element 33 133 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H005 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 35 seconds - End of Static Property Section Energy: -191.934671 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 31 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093740 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8120207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140499 1.090942 2.220160 2.832543 1.840187 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128906 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546864 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.329402 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777646 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090942 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.323 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.461 bond angle: H005 C002 H006 115.018 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894252 0.998848 -0.043967 -0.019247 IB 76.306685 0.045876 0.992462 0.113643 IC 85.545164 0.014106 -0.114396 0.993335 Rotational constants -------------------- A B C 18117.6757 6622.9978 5907.7449 MHz 0.604341 0.220919 0.197061 cm-1 Nuclear repulsion energy : 124.392610956637 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440969 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.74 seconds >>>> Total CPU time used in HERMIT: 25.87 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 19:29:15 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440969 NUMBER OF INTEGRALS SORTED 57440969 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.70 SEC. TIME IN SUP1 : 10.65 SEC. TOTAL TIME : 27.86 SEC. >>> Time used in FRMSUP is 27.86 seconds 1 -191.934479460018 6.86946D-02 1.92D-04 1 2 -191.934665955937 5.34173D-03 -1.86D-04 2 3 -191.934667891742 4.05359D-04 -1.94D-06 3 4 -191.934667907610 1.14751D-04 -1.59D-08 4 5 -191.934667908477 4.76355D-05 -8.67D-10 5 6 -191.934667908658 1.20130D-05 -1.81D-10 6 7 -191.934667908676 4.36173D-06 -1.84D-11 7 8 -191.934667908677 9.46930D-07 -5.68D-13 8 DIIS converged in 8 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661264 -11.29582603 -11.28878938 -11.23490099 -1.41004099 -1.01235517 -0.90890369 -0.81507943 -0.69468364 -0.64290585 -0.58553684 -0.56121400 -0.52441851 -0.51616372 -0.44473205 -0.43208660 0.03545251 0.04638011 0.04743971 0.05765981 0.06780008 E(LUMO) : 0.03545251 au (symmetry 1) - E(HOMO) : -0.43208660 au (symmetry 1) ------------------------------------------ gap : 0.46753911 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 3.11948D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934667908677 Nuclear repulsion: 124.392610956637 Electronic energy: -316.327278865314 Final gradient norm: 0.000000946930 Date and time (Linux) : Wed Feb 21 19:34:14 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 40.04 seconds >>>> Total wall time used in SIRIUS : 299.00 seconds Date and time (Linux) : Wed Feb 21 19:34:14 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093740 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 19:34:17 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00099997 0.00254168 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 36.14 TOTAL TIME IN TRACD,SORTB,TRAAB 61.41 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 19:45:49 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8120207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346679087 au (Hartrees) -5222.80784347 eV -503924.3982 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240807 au Mass-velocity correction: -0.4767269073 au Total relativistic correction: -0.0956028266 au (0.0498%) Non-relativistic + relativistic energy: -192.0302707353 au Dipole moment ------------- 0.894395 au 2.273324 Debye Dipole moment components ------------------------ au Debye x -0.36843264 -0.93646226 y 0.75362894 1.91553349 z 0.31022970 0.78852515 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611942 -0.3802462 0.4595747 Ey 0.1034581 -0.0594253 0.6906519 Ez -0.6291358 -0.7541881 0.1154669 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614768 -0.3754819 0.4590909 Ey 0.1021327 -0.0590758 0.6900237 Ez -0.6274096 -0.7515121 0.1149305 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020054 Beta (No-London) : 0.021881 Optical rotation (London) : 16.386368 Optical rotation (No-London) : 17.879414 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140499 1.090942 2.220160 2.832543 1.840187 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128906 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546864 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.329402 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777646 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090942 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.323 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.461 bond angle: H005 C002 H006 115.018 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.126121E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000499729196690 0.000499729196690 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:01 1 % TOTAL 00:03:46 100 % >>>> Total CPU time used in ABACUS: 3 minutes 46 seconds >>>> Total wall time used in ABACUS: 11 minutes 32 seconds - End of Static Property Section Energy: -191.934668 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 32 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093706 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8100207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140434 1.091026 2.219631 2.831620 1.840714 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128529 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.545878 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328433 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.776795 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091026 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.312 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.406 bond angle: H005 C002 H006 115.062 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894168 0.998847 -0.043996 -0.019231 IB 76.304862 0.045903 0.992460 0.113647 IC 85.543192 0.014086 -0.114398 0.993335 Rotational constants -------------------- A B C 18117.7298 6623.1560 5907.8810 MHz 0.604342 0.220925 0.197066 cm-1 Nuclear repulsion energy : 124.393249374364 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.73 seconds >>>> Total CPU time used in HERMIT: 25.86 seconds >>>> Total wall time used in HERMIT: 29.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 19:46:18 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.12 SEC. TIME IN SUP1 : 10.69 SEC. TOTAL TIME : 28.31 SEC. >>> Time used in FRMSUP is 28.31 seconds 1 -191.934270148361 9.29228D-02 3.98D-04 1 2 -191.934662704833 7.67810D-03 -3.93D-04 2 3 -191.934666819798 5.62974D-04 -4.11D-06 3 4 -191.934666848274 2.13152D-04 -2.85D-08 4 5 -191.934666850831 5.97659D-05 -2.56D-09 5 6 -191.934666851107 1.90333D-05 -2.76D-10 6 7 -191.934666851142 4.99720D-06 -3.49D-11 7 8 -191.934666851144 1.17725D-06 -1.71D-12 8 9 -191.934666851149 4.78667D-07 -5.57D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661622 -11.29580768 -11.28879938 -11.23490239 -1.41004256 -1.01235656 -0.90889942 -0.81505447 -0.69471015 -0.64287171 -0.58553587 -0.56121555 -0.52443739 -0.51616551 -0.44472762 -0.43207834 0.03545270 0.04637852 0.04744395 0.05765999 0.06779836 E(LUMO) : 0.03545270 au (symmetry 1) - E(HOMO) : -0.43207834 au (symmetry 1) ------------------------------------------ gap : 0.46753104 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 1.05753D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934666851149 Nuclear repulsion: 124.393249374364 Electronic energy: -316.327916225513 Final gradient norm: 0.000000478667 Date and time (Linux) : Wed Feb 21 19:51:09 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.16 seconds >>>> Total wall time used in SIRIUS : 291.00 seconds Date and time (Linux) : Wed Feb 21 19:51:09 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093706 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 19:51:10 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00100003 -0.00254181 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.74 TOTAL TIME IN TRACD,SORTB,TRAAB 61.10 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 20:02:47 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8100207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346668511 au (Hartrees) -5222.80781469 eV -503924.3954 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240684 au Mass-velocity correction: -0.4767268800 au Total relativistic correction: -0.0956028116 au (0.0498%) Non-relativistic + relativistic energy: -192.0302696627 au Dipole moment ------------- 0.894479 au 2.273540 Debye Dipole moment components ------------------------ au Debye x -0.36851020 -0.93665940 y 0.75365414 1.91559754 z 0.31032088 0.78875691 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612083 -0.3801033 0.4597487 Ey 0.1035197 -0.0594881 0.6905643 Ez -0.6291811 -0.7541600 0.1155659 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614922 -0.3753351 0.4592676 Ey 0.1021906 -0.0591372 0.6899359 Ez -0.6274558 -0.7514836 0.1150300 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019968 Beta (No-London) : 0.021793 Optical rotation (London) : 16.316102 Optical rotation (No-London) : 17.807530 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140434 1.091026 2.219631 2.831620 1.840714 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128529 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.545878 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328433 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.776795 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091026 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.312 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.406 bond angle: H005 C002 H006 115.062 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.867779E-12 - found for element 141 77 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 38 seconds - End of Static Property Section Energy: -191.934667 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 33 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072428 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3099808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140964 1.091278 2.220196 2.832291 1.840549 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128967 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546555 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328970 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777508 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091278 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.340 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.439 bond angle: H005 C002 H006 115.025 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.895595 0.998847 -0.043972 -0.019239 IB 76.305864 0.045879 0.992469 0.113576 IC 85.545390 0.014100 -0.114328 0.993343 Rotational constants -------------------- A B C 18116.8030 6623.0690 5907.7293 MHz 0.604311 0.220922 0.197061 cm-1 Nuclear repulsion energy : 124.391352834871 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440969 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.67 seconds >>>> Total CPU time used in HERMIT: 25.81 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 20:03:15 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440969 NUMBER OF INTEGRALS SORTED 57440969 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.54 SEC. TIME IN SUP1 : 10.38 SEC. TOTAL TIME : 27.43 SEC. >>> Time used in FRMSUP is 27.43 seconds 1 -191.934416963460 8.68609D-02 2.50D-04 1 2 -191.934660483864 5.54944D-03 -2.44D-04 2 3 -191.934662436105 4.53882D-04 -1.95D-06 3 4 -191.934662453479 1.67625D-04 -1.74D-08 4 5 -191.934662454903 4.96459D-05 -1.42D-09 5 6 -191.934662455089 9.96823D-06 -1.86D-10 6 7 -191.934662455101 4.23208D-06 -1.16D-11 7 8 -191.934662455102 9.99631D-07 -1.88D-12 8 DIIS converged in 8 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57663020 -11.29581853 -11.28882847 -11.23490233 -1.41004804 -1.01235750 -0.90888357 -0.81504928 -0.69468927 -0.64287269 -0.58553919 -0.56120942 -0.52441603 -0.51616158 -0.44472788 -0.43208489 0.03545209 0.04637937 0.04744064 0.05765972 0.06780046 E(LUMO) : 0.03545209 au (symmetry 1) - E(HOMO) : -0.43208489 au (symmetry 1) ------------------------------------------ gap : 0.46753699 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 4.39605D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934662455102 Nuclear repulsion: 124.391352834871 Electronic energy: -316.326015289974 Final gradient norm: 0.000000999631 Date and time (Linux) : Wed Feb 21 20:08:28 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 39.63 seconds >>>> Total wall time used in SIRIUS : 313.00 seconds Date and time (Linux) : Wed Feb 21 20:08:28 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072428 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 20:08:32 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y 0.00099998 0.00254170 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.59 TOTAL TIME IN TRACD,SORTB,TRAAB 60.83 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 20:20:32 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3099808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346624551 au (Hartrees) -5222.80769507 eV -503924.3839 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239778 au Mass-velocity correction: -0.4767267237 au Total relativistic correction: -0.0956027458 au (0.0498%) Non-relativistic + relativistic energy: -192.0302652009 au Dipole moment ------------- 0.894452 au 2.273470 Debye Dipole moment components ------------------------ au Debye x -0.36850588 -0.93664843 y 0.75361905 1.91550834 z 0.31033274 0.78878707 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611825 -0.3801103 0.4597770 Ey 0.1035386 -0.0597281 0.6903094 Ez -0.6294303 -0.7538872 0.1157541 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614643 -0.3753436 0.4592947 Ey 0.1022102 -0.0593787 0.6896800 Ez -0.6277033 -0.7512097 0.1152184 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020069 Beta (No-London) : 0.021891 Optical rotation (London) : 16.398824 Optical rotation (No-London) : 17.887593 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140964 1.091278 2.220196 2.832291 1.840549 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128967 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546555 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328970 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777508 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091278 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.340 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.439 bond angle: H005 C002 H006 115.025 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.115086E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 y Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004953845404998 -0.004953845404998 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:01 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 12 minutes 0 seconds - End of Static Property Section Energy: -191.934662 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 34 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072462 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3079808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.139970 1.090689 2.219595 2.831872 1.840353 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128468 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546187 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328866 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.776932 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090689 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.295 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.428 bond angle: H005 C002 H006 115.055 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.892825 0.998847 -0.043990 -0.019240 IB 76.305682 0.045899 0.992453 0.113714 IC 85.542966 0.014092 -0.114466 0.993327 Rotational constants -------------------- A B C 18118.6022 6623.0849 5907.8967 MHz 0.604372 0.220922 0.197066 cm-1 Nuclear repulsion energy : 124.394508336754 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.87 seconds >>>> Total CPU time used in HERMIT: 26.00 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 20:20:59 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.68 SEC. TIME IN SUP1 : 10.87 SEC. TOTAL TIME : 29.09 SEC. >>> Time used in FRMSUP is 29.09 seconds 1 -191.934206262219 1.31793D-01 4.56D-04 1 2 -191.934668818311 7.45725D-03 -4.63D-04 2 3 -191.934672151820 9.40547D-04 -3.33D-06 3 4 -191.934672194613 5.97161D-04 -4.28D-08 4 5 -191.934672211408 6.38526D-05 -1.68D-08 5 6 -191.934672211917 2.35958D-05 -5.09D-10 6 7 -191.934672211986 8.84889D-06 -6.90D-11 7 8 -191.934672212004 1.97841D-06 -1.71D-11 8 9 -191.934672212005 7.23147D-07 -1.14D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57659868 -11.29581519 -11.28876037 -11.23490108 -1.41003554 -1.01235424 -0.90891959 -0.81508466 -0.69470455 -0.64290490 -0.58553353 -0.56122016 -0.52443994 -0.51616761 -0.44473177 -0.43208011 0.03545312 0.04637926 0.04744302 0.05766008 0.06779798 E(LUMO) : 0.03545312 au (symmetry 1) - E(HOMO) : -0.43208011 au (symmetry 1) ------------------------------------------ gap : 0.46753323 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -9.75690D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934672212005 Nuclear repulsion: 124.394508336754 Electronic energy: -316.329180548758 Final gradient norm: 0.000000723147 Date and time (Linux) : Wed Feb 21 20:25:40 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.78 seconds >>>> Total wall time used in SIRIUS : 281.00 seconds Date and time (Linux) : Wed Feb 21 20:25:40 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072462 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 20:25:45 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00100002 -0.00254179 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.76 TOTAL TIME IN TRACD,SORTB,TRAAB 60.74 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 20:37:38 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3079808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346722120 au (Hartrees) -5222.80796057 eV -503924.4095 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241713 au Mass-velocity correction: -0.4767270638 au Total relativistic correction: -0.0956028925 au (0.0498%) Non-relativistic + relativistic energy: -192.0302751045 au Dipole moment ------------- 0.894422 au 2.273393 Debye Dipole moment components ------------------------ au Debye x -0.36843673 -0.93647266 y 0.75366427 1.91562328 z 0.31021758 0.78849435 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612199 -0.3802392 0.4595462 Ey 0.1034394 -0.0591851 0.6909064 Ez -0.6288865 -0.7544611 0.1152786 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615046 -0.3754734 0.4590636 Ey 0.1021132 -0.0588341 0.6902792 Ez -0.6271620 -0.7517862 0.1147421 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019952 Beta (No-London) : 0.021782 Optical rotation (London) : 16.303033 Optical rotation (No-London) : 17.798729 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.139970 1.090689 2.219595 2.831872 1.840353 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128468 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546187 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328866 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.776932 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090689 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.295 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.428 bond angle: H005 C002 H006 115.055 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.153078E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 y Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004878451107970 -0.004878451107970 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 54 seconds - End of Static Property Section Energy: -191.934672 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 35 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008366 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8187646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140289 1.090546 2.219549 2.831929 1.840003 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128291 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546423 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328711 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777093 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090546 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.332 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.435 bond angle: H005 C002 H006 115.032 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.893206 0.998847 -0.043982 -0.019231 IB 76.304608 0.045889 0.992454 0.113705 IC 85.544303 0.014085 -0.114457 0.993328 Rotational constants -------------------- A B C 18118.3550 6623.1781 5907.8043 MHz 0.604363 0.220925 0.197063 cm-1 Nuclear repulsion energy : 124.394650008034 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440973 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.77 seconds >>>> Total CPU time used in HERMIT: 25.90 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 20:38:06 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440973 NUMBER OF INTEGRALS SORTED 57440973 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.11 SEC. TIME IN SUP1 : 10.69 SEC. TOTAL TIME : 27.33 SEC. >>> Time used in FRMSUP is 27.33 seconds 1 -191.934521460130 5.95168D-02 1.51D-04 1 2 -191.934669748726 4.77713D-03 -1.48D-04 2 3 -191.934671320921 4.06225D-04 -1.57D-06 3 4 -191.934671333404 2.20786D-04 -1.25D-08 4 5 -191.934671335825 4.25105D-05 -2.42D-09 5 6 -191.934671336064 1.09913D-05 -2.39D-10 6 7 -191.934671336089 3.97953D-06 -2.49D-11 7 8 -191.934671336090 1.14499D-06 -8.53D-13 8 9 -191.934671336090 2.91495D-07 -3.98D-13 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661534 -11.29581021 -11.28874744 -11.23490153 -1.41003881 -1.01235560 -0.90894348 -0.81508720 -0.69469645 -0.64293499 -0.58553558 -0.56121327 -0.52446540 -0.51615981 -0.44473686 -0.43207793 0.03545196 0.04637974 0.04744038 0.05765993 0.06780059 E(LUMO) : 0.03545196 au (symmetry 1) - E(HOMO) : -0.43207793 au (symmetry 1) ------------------------------------------ gap : 0.46752989 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 8.75914D-07 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934671336090 Nuclear repulsion: 124.394650008034 Electronic energy: -316.329321344124 Final gradient norm: 0.000000291495 Date and time (Linux) : Wed Feb 21 20:42:49 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.04 seconds >>>> Total wall time used in SIRIUS : 283.00 seconds Date and time (Linux) : Wed Feb 21 20:42:49 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008366 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 20:42:50 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00100001 0.00254176 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.35 TOTAL TIME IN TRACD,SORTB,TRAAB 61.31 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 20:54:23 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8187646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346713361 au (Hartrees) -5222.80793674 eV -503924.4072 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811241823 au Mass-velocity correction: -0.4767270890 au Total relativistic correction: -0.0956029066 au (0.0498%) Non-relativistic + relativistic energy: -192.0302742427 au Dipole moment ------------- 0.894513 au 2.273626 Debye Dipole moment components ------------------------ au Debye x -0.36847824 -0.93657817 y 0.75375698 1.91585893 z 0.31020660 0.78846645 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612382 -0.3803024 0.4595278 Ey 0.1034305 -0.0591558 0.6908880 Ez -0.6286605 -0.7546985 0.1152214 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0615227 -0.3755366 0.4590434 Ey 0.1021019 -0.0588059 0.6902601 Ez -0.6269332 -0.7520228 0.1146871 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020132 Beta (No-London) : 0.021957 Optical rotation (London) : 16.450338 Optical rotation (No-London) : 17.941109 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140289 1.090546 2.219549 2.831929 1.840003 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128291 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546423 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328711 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777093 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090546 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.332 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.435 bond angle: H005 C002 H006 115.032 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.581236E-12 - found for element 141 77 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 z Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004878451107970 -0.004878451107970 central H006 z 0.000000000000000 -0.003927142358862 0.003927142358862 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % REST 00:00:01 1 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 33 seconds - End of Static Property Section Energy: -191.934671 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 36 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008400 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8207646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140645 1.091421 2.220241 2.832234 1.840899 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.129144 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546319 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.329124 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777347 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091421 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.303 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.433 bond angle: H005 C002 H006 115.048 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.895215 0.998847 -0.043981 -0.019247 IB 76.306939 0.045889 0.992468 0.113585 IC 85.544052 0.014107 -0.114337 0.993342 Rotational constants -------------------- A B C 18117.0501 6622.9757 5907.8217 MHz 0.604320 0.220919 0.197064 cm-1 Nuclear repulsion energy : 124.391211724286 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.05 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440965 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.72 seconds >>>> Total CPU time used in HERMIT: 25.85 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 20:54:50 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440965 NUMBER OF INTEGRALS SORTED 57440965 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.18 SEC. TIME IN SUP1 : 10.46 SEC. TOTAL TIME : 28.15 SEC. >>> Time used in FRMSUP is 28.15 seconds 1 -191.934119893021 1.34489D-01 5.51D-04 1 2 -191.934658326060 8.51654D-03 -5.38D-04 2 3 -191.934663152660 7.40613D-04 -4.83D-06 3 4 -191.934663206448 1.84178D-04 -5.38D-08 4 5 -191.934663208804 5.94817D-05 -2.36D-09 5 6 -191.934663209121 1.73482D-05 -3.17D-10 6 7 -191.934663209144 6.65842D-06 -2.26D-11 7 8 -191.934663209152 1.53889D-06 -7.84D-12 8 9 -191.934663209153 5.80342D-07 -1.48D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661355 -11.29582368 -11.28884126 -11.23490191 -1.41004478 -1.01235618 -0.90885974 -0.81504675 -0.69469736 -0.64284266 -0.58553715 -0.56121630 -0.52439052 -0.51616944 -0.44472280 -0.43208708 0.03545326 0.04637889 0.04744328 0.05765987 0.06779785 E(LUMO) : 0.03545326 au (symmetry 1) - E(HOMO) : -0.43208708 au (symmetry 1) ------------------------------------------ gap : 0.46754034 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 8.12694D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934663209153 Nuclear repulsion: 124.391211724286 Electronic energy: -316.325874933439 Final gradient norm: 0.000000580342 Date and time (Linux) : Wed Feb 21 20:59:36 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 41.85 seconds >>>> Total wall time used in SIRIUS : 286.00 seconds Date and time (Linux) : Wed Feb 21 20:59:36 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093723 -0.072445 -0.008400 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 20:59:40 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z -0.00099999 -0.00254173 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.04 TOTAL TIME IN TRACD,SORTB,TRAAB 61.50 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 54 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 21:11:06 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8207646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346632092 au (Hartrees) -5222.80771559 eV -503924.3859 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811239669 au Mass-velocity correction: -0.4767266987 au Total relativistic correction: -0.0956027318 au (0.0498%) Non-relativistic + relativistic energy: -192.0302659409 au Dipole moment ------------- 0.894361 au 2.273238 Debye Dipole moment components ------------------------ au Debye x -0.36846469 -0.93654373 y 0.75352580 1.91527133 z 0.31034409 0.78881591 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611643 -0.3800471 0.4597955 Ey 0.1035474 -0.0597575 0.6903281 Ez -0.6296569 -0.7536491 0.1158115 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614463 -0.3752803 0.4593149 Ey 0.1022215 -0.0594071 0.6896994 Ez -0.6279326 -0.7509725 0.1152735 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019889 Beta (No-London) : 0.021717 Optical rotation (London) : 16.251714 Optical rotation (No-London) : 17.745395 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140645 1.091421 2.220241 2.832234 1.840899 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.129144 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546319 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.329124 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777347 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.091421 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.303 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.433 bond angle: H005 C002 H006 115.048 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.988374E-12 - found for element 141 129 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H006 z Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004878451107970 -0.004878451107970 central H006 z 0.000000000000000 -0.004063468438176 0.004063468438176 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:54 51 % TOTAL 00:03:45 100 % >>>> Total CPU time used in ABACUS: 3 minutes 45 seconds >>>> Total wall time used in ABACUS: 11 minutes 26 seconds - End of Static Property Section Energy: -191.934663 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 37 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093740 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2932170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121488 2.196402 1.092873 2.210524 2.518030 3.128529 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103603 0.000000 H009 : 2.561770 1.780294 0.000000 H010 : 2.577528 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092873 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.408 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.193 bond angle: C004 C003 H007 115.485 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894231 0.998847 -0.043984 -0.019225 IB 76.305557 0.045890 0.992461 0.113649 IC 85.543935 0.014081 -0.114400 0.993335 Rotational constants -------------------- A B C 18117.6888 6623.0957 5907.8297 MHz 0.604341 0.220923 0.197064 cm-1 Nuclear repulsion energy : 124.393114939556 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440970 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.65 seconds >>>> Total CPU time used in HERMIT: 25.77 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 21:11:33 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440970 NUMBER OF INTEGRALS SORTED 57440970 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.72 SEC. TIME IN SUP1 : 10.45 SEC. TOTAL TIME : 27.72 SEC. >>> Time used in FRMSUP is 27.73 seconds 1 -191.934384811276 9.24251D-02 2.78D-04 1 2 -191.934665750160 6.06653D-03 -2.81D-04 2 3 -191.934668152429 4.76355D-04 -2.40D-06 3 4 -191.934668173689 1.12545D-04 -2.13D-08 4 5 -191.934668174532 4.16348D-05 -8.43D-10 5 6 -191.934668174660 1.09666D-05 -1.27D-10 6 7 -191.934668174672 4.08525D-06 -1.23D-11 7 8 -191.934668174673 8.70200D-07 -6.25D-13 8 DIIS converged in 8 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57660572 -11.29581376 -11.28878617 -11.23491306 -1.41003839 -1.01235191 -0.90890096 -0.81507272 -0.69469699 -0.64286890 -0.58553527 -0.56121593 -0.52444037 -0.51616533 -0.44473337 -0.43207304 0.03545262 0.04637813 0.04744336 0.05765960 0.06779956 E(LUMO) : 0.03545262 au (symmetry 1) - E(HOMO) : -0.43207304 au (symmetry 1) ------------------------------------------ gap : 0.46752566 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: -4.96552D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934668174673 Nuclear repulsion: 124.393114939556 Electronic energy: -316.327783114229 Final gradient norm: 0.000000870200 Date and time (Linux) : Wed Feb 21 21:16:55 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 39.93 seconds >>>> Total wall time used in SIRIUS : 322.00 seconds Date and time (Linux) : Wed Feb 21 21:16:55 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093740 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 21:17:01 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x 0.00099997 0.00254168 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.15 TOTAL TIME IN TRACD,SORTB,TRAAB 61.29 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 55 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 21:28:22 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2932170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346681747 au (Hartrees) -5222.80785071 eV -503924.3989 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240786 au Mass-velocity correction: -0.4767268998 au Total relativistic correction: -0.0956028211 au (0.0498%) Non-relativistic + relativistic energy: -192.0302709958 au Dipole moment ------------- 0.894457 au 2.273483 Debye Dipole moment components ------------------------ au Debye x -0.36851287 -0.93666619 y 0.75365080 1.91558904 z 0.31026194 0.78860709 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0611937 -0.3801658 0.4596595 Ey 0.1034880 -0.0594563 0.6905640 Ez -0.6291905 -0.7541938 0.1155239 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614770 -0.3753991 0.4591760 Ey 0.1021613 -0.0591066 0.6899356 Ez -0.6274642 -0.7515176 0.1149869 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.019951 Beta (No-London) : 0.021782 Optical rotation (London) : 16.302267 Optical rotation (No-London) : 17.798495 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121488 2.196402 1.092873 2.210524 2.518030 3.128529 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103603 0.000000 H009 : 2.561770 1.780294 0.000000 H010 : 2.577528 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092873 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.408 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.193 bond angle: C004 C003 H007 115.485 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.116662E-11 - found for element 141 141 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H007 x Displacement: +0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004878451107970 -0.004878451107970 central H006 z 0.000000000000000 -0.004063468438176 0.004063468438176 central H007 x 0.000000000000000 -0.000765724706753 0.000765724706753 forward +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:55 51 % REST 00:00:01 1 % TOTAL 00:03:46 100 % >>>> Total CPU time used in ABACUS: 3 minutes 46 seconds >>>> Total wall time used in ABACUS: 11 minutes 22 seconds - End of Static Property Section Energy: -191.934668 Gradient: 0.0000000000 @@>>>>>>>>>> Geometry walk iteration number: 38 <<<<<<<<<< Starting in Integral Section - ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Title Cards ----------- IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093706 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2952170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121978 2.196980 1.092877 2.209875 2.518883 3.128906 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103173 0.000000 H009 : 2.560971 1.780294 0.000000 H010 : 2.576739 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092877 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.449 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.244 bond angle: C004 C003 H007 115.429 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894189 0.998847 -0.043979 -0.019254 IB 76.305990 0.045888 0.992462 0.113641 IC 85.544421 0.014111 -0.114393 0.993335 Rotational constants -------------------- A B C 18117.7166 6623.0581 5907.7962 MHz 0.604342 0.220921 0.197063 cm-1 Nuclear repulsion energy : 124.392745430698 ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in ONEDRV is 0.06 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440972 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.96 seconds >>>> Total CPU time used in HERMIT: 26.10 seconds >>>> Total wall time used in HERMIT: 27.00 seconds - End of Integral Section Starting in Wave Function Section - >>>>> OUTPUT FROM SETCI <<<<< ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 21 21:28:50 2007 Host name : node30.cluster.unifr.ch Title lines from integral program: IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 4 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART NEWORB" input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Occupied SCF orbitals 16 Secondary orbitals 130 Total number of orbitals 146 Number of basis functions 146 Optimization information ======================== Number of configurations 1 Number of orbital rotations 2080 --------------------------------------- Total number of variables 2081 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Iter Total energy Error norm Delta(E) DIIS dim. --------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440972 NUMBER OF INTEGRALS SORTED 57440972 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 17.12 SEC. TIME IN SUP1 : 10.67 SEC. TOTAL TIME : 28.29 SEC. >>> Time used in FRMSUP is 28.30 seconds 1 -191.934015933715 1.35097D-01 6.52D-04 1 2 -191.934661495763 8.99714D-03 -6.46D-04 2 3 -191.934666534654 6.28233D-04 -5.04D-06 3 4 -191.934666569808 1.58560D-04 -3.52D-08 4 5 -191.934666571441 6.70514D-05 -1.63D-09 5 6 -191.934666571745 1.70217D-05 -3.04D-10 6 7 -191.934666571771 5.90841D-06 -2.59D-11 7 8 -191.934666571785 1.40373D-06 -1.38D-11 8 9 -191.934666571781 5.49946D-07 4.09D-12 9 DIIS converged in 9 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57662309 -11.29582009 -11.28880251 -11.23489044 -1.41004515 -1.01235987 -0.90890216 -0.81506117 -0.69469679 -0.64290870 -0.58553747 -0.56121365 -0.52441563 -0.51616382 -0.44472626 -0.43209195 0.03545260 0.04638051 0.04744030 0.05766020 0.06779888 E(LUMO) : 0.03545260 au (symmetry 1) - E(HOMO) : -0.43209195 au (symmetry 1) ------------------------------------------ gap : 0.46754455 au >>> Writing SIRIFC interface file <<< Check ratio for geometry walk with converged SCF : >>> step control for geometry walk (ABACUS interface) (SIRSTP) Close to convergence, ratio set to one. Energy difference; actual and predicted: 1.60289D-06 0.00000D+00 *** GEOMETRY WALK STEP ACCEPTED. >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934666571781 Nuclear repulsion: 124.392745430698 Electronic energy: -316.327412002479 Final gradient norm: 0.000000549946 Date and time (Linux) : Wed Feb 21 21:33:52 2007 Host name : node30.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s >>>> Total CPU time used in SIRIUS : 42.15 seconds >>>> Total wall time used in SIRIUS : 302.00 seconds Date and time (Linux) : Wed Feb 21 21:33:52 2007 Host name : node30.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **EACH input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ Geometry optimization Vibrational Raman intensities and optical activity Natural orbital connection is used for perturbation dependent basis sets. Linear response properties Default print level: 1 Changes of defaults for LNRABA: ------------------------------- Number of frequencies : 1 Frequencies : 0.085645 Print level in LNRABA : 1 Threshold in LNRABA : 1.00D-08 Max. iterations in LNRABA : 60 Center of mass gauge origin: 0.093706 -0.072445 -0.008383 Starting in Static Property Section - Date and time (Linux) : Wed Feb 21 21:33:53 2007 Host name : node30.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00100003 -0.00254181 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Old LUGDI file opened in ORTREL. ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ Solving Linear Response Equations ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ ¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤¤ TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 34.27 TOTAL TIME IN TRACD,SORTB,TRAAB 60.99 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LNRABA is 1 minute 53 seconds *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 21 21:45:49 2007 Host name : node30.cluster.unifr.ch Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2952170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346665718 au (Hartrees) -5222.80780709 eV -503924.3947 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240704 au Mass-velocity correction: -0.4767268876 au Total relativistic correction: -0.0956028172 au (0.0498%) Non-relativistic + relativistic energy: -192.0302693889 au Dipole moment ------------- 0.894417 au 2.273380 Debye Dipole moment components ------------------------ au Debye x -0.36843028 -0.93645626 y 0.75363219 1.91554174 z 0.31028841 0.78867439 1 a.u. = 2.54175 Debye ++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++ Optical rotation ++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0612088 -0.3801842 0.4596635 Ey 0.1034903 -0.0594566 0.6906522 Ez -0.6291261 -0.7541546 0.1155087 No-London G tensor for frequency 0.085645 au ------------------------------------------------- Bx By Bz Ex -0.0614920 -0.3754183 0.4591820 Ey 0.1021624 -0.0591060 0.6900241 Ez -0.6274009 -0.7514785 0.1149734 Optical rotation summary ------------------------ Frequency: 0.085645 au = 532.000026 nm Beta (London) : 0.020070 Beta (No-London) : 0.021891 Optical rotation (London) : 16.399428 Optical rotation (No-London) : 17.887661 Conversion, beta --> alpha: 8.171148091D+02 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121978 2.196980 1.092877 2.209875 2.518883 3.128906 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103173 0.000000 H009 : 2.560971 1.780294 0.000000 H010 : 2.576739 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092877 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.449 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.244 bond angle: C004 C003 H007 115.429 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Largest deviation from orthonormality of OMOs:0.927140E-12 - found for element 141 33 ************************************************************************ ****************** ABACUS - NUMERICAL DIFFERENTIATION ****************** ************************************************************************ Coordinate displaced in this calculation: H007 x Displacement: -0.0010000000 +------------------------------------+ ! Analytical and numerical gradients ! +------------------------------------+ analytical numerical difference --------------------------------------------------------------------------- O001 x 0.000000000000000 0.007416734220556 -0.007416734220556 central O001 y 0.000000000000000 -0.021110116364298 0.021110116364298 central O001 z 0.000000000000000 -0.009466475788145 0.009466475788145 central C002 x 0.000000000000000 0.006998302794159 -0.006998302794159 central C002 y 0.000000000000000 0.009700428734050 -0.009700428734050 central C002 z 0.000000000000000 -0.001873451168422 0.001873451168422 central C003 x 0.000000000000000 -0.013783723986194 0.013783723986194 central C003 y 0.000000000000000 0.001769019220887 -0.001769019220887 central C003 z 0.000000000000000 0.005832364308844 -0.005832364308844 central C004 x 0.000000000000000 0.001757441950190 -0.001757441950190 central C004 y 0.000000000000000 0.000876175690223 -0.000876175690223 central C004 z 0.000000000000000 0.002467285966645 -0.002467285966645 central H005 x 0.000000000000000 0.004331588144169 -0.004331588144169 central H005 y 0.000000000000000 0.003469806131307 -0.003469806131307 central H005 z 0.000000000000000 0.003704355179934 -0.003704355179934 central H006 x 0.000000000000000 -0.000528763848706 0.000528763848706 central H006 y 0.000000000000000 0.004878451107970 -0.004878451107970 central H006 z 0.000000000000000 -0.004063468438176 0.004063468438176 central H007 x 0.000000000000000 -0.000801445935394 0.000801445935394 central Largest difference: 2.1D-02 +-----------------------------------+ ! Analytical and numerical Hessians ! +-----------------------------------+ Analytical Hessian ------------------ Zero matrix. Numerical Hessian ----------------- Zero matrix. Difference between analytical and numerical Hessians ---------------------------------------------------- Zero matrix. Largest difference: 0.0D+00 ************************************************************************* ************** ABACUS - Numerical differentiation for VROA ************** ************************************************************************* CPU time statistics for ABACUS ------------------------------ RHSIDE 00:01:50 49 % LNRABA 00:01:53 51 % TOTAL 00:03:44 100 % >>>> Total CPU time used in ABACUS: 3 minutes 44 seconds >>>> Total wall time used in ABACUS: 11 minutes 56 seconds - End of Static Property Section Energy: -191.934667 Gradient: 0.0000000000 @@>>>>>>>>