Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043281/Gau-11637.inp" -scrdir="/home/scan-user-1/run/10043281/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11638. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144692.cx1/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8041 -1.13826 -0.50088 C -2.1389 -0.00466 -1.13858 C -1.84502 1.30406 -0.54452 C -1.49441 1.40765 0.74782 H -1.99075 -2.10816 -0.95527 H -2.61643 -0.03762 -2.11456 H -1.93532 2.19031 -1.16745 H -1.3093 2.37986 1.19787 C -1.43827 0.17841 1.62607 H -2.42478 0.04542 2.10076 H -0.72572 0.3172 2.44647 C -1.07785 -1.08475 0.82395 H -1.28731 -1.97956 1.42019 H 0.00699 -1.09952 0.62614 C 1.20276 1.12642 -2.45898 O 1.52757 1.7327 -1.17266 H 0.1698 1.39259 -2.71708 H 1.97713 1.41237 -3.18235 O 1.27015 -0.3167 -2.2577 C 1.76709 0.67144 -0.28688 H 2.017 1.00403 0.69717 C 1.61905 -0.51041 -0.9127 H 1.69761 -1.54343 -0.65173 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804097 -1.138263 -0.500881 2 6 0 -2.138898 -0.004658 -1.138582 3 6 0 -1.845025 1.304058 -0.544518 4 6 0 -1.494409 1.407651 0.747825 5 1 0 -1.990747 -2.108157 -0.955269 6 1 0 -2.616427 -0.037620 -2.114558 7 1 0 -1.935317 2.190315 -1.167451 8 1 0 -1.309303 2.379865 1.197866 9 6 0 -1.438275 0.178415 1.626073 10 1 0 -2.424784 0.045416 2.100762 11 1 0 -0.725716 0.317201 2.446474 12 6 0 -1.077848 -1.084753 0.823955 13 1 0 -1.287315 -1.979563 1.420195 14 1 0 0.006989 -1.099518 0.626145 15 6 0 1.202759 1.126417 -2.458979 16 8 0 1.527572 1.732700 -1.172656 17 1 0 0.169797 1.392586 -2.717076 18 1 0 1.977134 1.412374 -3.182347 19 8 0 1.270149 -0.316703 -2.257696 20 6 0 1.767091 0.671440 -0.286880 21 1 0 2.016997 1.004028 0.697167 22 6 0 1.619046 -0.510408 -0.912698 23 1 0 1.697612 -1.543430 -0.651729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343062 0.000000 3 C 2.443054 1.466973 0.000000 4 C 2.852517 2.443054 1.343061 0.000000 5 H 1.087199 2.116663 3.439936 3.937993 0.000000 6 H 2.115478 1.087037 2.204583 3.397200 2.454088 7 H 3.397200 2.204583 1.087037 2.115477 4.304063 8 H 3.937993 3.439937 2.116663 1.087199 5.024211 9 C 2.528122 2.857920 2.478706 1.511784 3.492415 10 H 2.924875 3.252320 2.986270 2.133476 3.763720 11 H 3.459506 3.866950 3.342570 2.159949 4.365148 12 C 1.511784 2.478706 2.857918 2.528121 2.246415 13 H 2.159950 3.342571 3.866950 3.459507 2.480762 14 H 2.133476 2.986270 3.252320 2.924876 2.740287 15 C 4.243125 3.766888 3.603568 4.199690 4.787702 16 O 4.449014 4.057409 3.457267 3.595312 5.213253 17 H 3.900382 3.126341 2.964347 3.843871 4.475167 18 H 5.290909 4.809020 4.645296 5.243842 5.753095 19 O 3.634879 3.601581 3.907192 4.432757 3.941962 20 C 4.009264 4.054535 3.676134 3.500000 4.721678 21 H 4.541529 4.653910 4.067801 3.534890 5.336502 22 C 3.504526 3.798545 3.927802 4.016203 3.947812 23 H 3.528296 4.162169 4.546422 4.566905 3.743667 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454088 0.000000 9 C 3.927726 3.478300 2.246414 0.000000 10 H 4.220491 3.939719 2.740287 1.102823 0.000000 11 H 4.950121 4.246427 2.480762 1.095472 1.755054 12 C 3.478300 3.927725 3.492414 1.539121 2.172960 13 H 4.246429 4.950121 4.365149 2.173026 2.420237 14 H 3.939720 4.220491 3.763721 2.172960 3.065761 15 C 4.007466 3.556324 4.610217 4.955948 5.926118 16 O 4.603687 3.492998 3.753139 4.364050 5.402157 17 H 3.189288 2.732986 4.299910 4.787802 5.635448 18 H 4.933909 4.469034 5.560843 6.025660 7.011184 19 O 3.899211 4.212930 5.085858 4.760710 5.725366 20 C 4.801916 4.097586 3.819343 3.765213 4.864622 21 H 5.519007 4.528229 3.634266 3.671976 4.755884 22 C 4.428005 4.471274 4.624217 4.033242 5.073701 23 H 4.797735 5.234977 5.277762 4.241098 5.205264 11 12 13 14 15 11 H 0.000000 12 C 2.173026 0.000000 13 H 2.577551 1.095474 0.000000 14 H 2.420237 1.102823 1.755055 0.000000 15 C 5.332665 4.568161 5.558379 3.987812 0.000000 16 O 4.492109 4.325819 5.331731 3.683655 1.458667 17 H 5.349827 4.498081 5.532773 4.173035 1.097484 18 H 6.339434 5.623079 6.583712 4.969476 1.097584 19 O 5.149225 3.949628 4.778348 3.244212 1.458647 20 C 3.716288 3.523045 4.389911 2.658545 2.289867 21 H 3.324797 3.735926 4.510328 2.910341 3.261782 22 C 4.179340 3.258692 4.005963 2.305172 2.289864 23 H 4.351244 3.176665 3.659626 2.165230 3.261766 16 17 18 19 20 16 O 0.000000 17 H 2.084337 0.000000 18 H 2.084124 1.866370 0.000000 19 O 2.333158 2.084101 2.084350 0.000000 20 C 1.402940 2.996206 2.996136 2.259976 0.000000 21 H 2.065608 3.901305 3.901149 3.321645 1.068371 22 C 2.259973 2.996246 2.996102 1.402950 1.345484 23 H 3.321642 3.901291 3.901146 2.065602 2.245794 21 22 23 21 H 0.000000 22 C 2.245784 0.000000 23 H 2.900185 1.068369 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595118 1.334871 0.613123 2 6 0 -1.322210 0.393110 1.530958 3 6 0 -1.188595 -1.015208 1.142630 4 6 0 -1.600293 -1.435975 -0.064545 5 1 0 -1.660934 2.383070 0.894102 6 1 0 -1.177046 0.661137 2.574385 7 1 0 -0.766610 -1.714844 1.859630 8 1 0 -1.532935 -2.485347 -0.340738 9 6 0 -2.249806 -0.471170 -1.030348 10 1 0 -3.339472 -0.491827 -0.861766 11 1 0 -2.099234 -0.795052 -2.065958 12 6 0 -1.727060 0.964764 -0.846707 13 1 0 -2.380130 1.671054 -1.370842 14 1 0 -0.735607 1.060162 -1.320137 15 6 0 2.325593 -0.268107 0.863300 16 8 0 1.981758 -1.173826 -0.227187 17 1 0 1.671535 -0.488382 1.716621 18 1 0 3.405960 -0.337628 1.044031 19 8 0 2.023491 1.076839 0.386325 20 6 0 1.506192 -0.368104 -1.272601 21 1 0 1.221977 -0.934141 -2.132973 22 6 0 1.530643 0.929844 -0.918958 23 1 0 1.274430 1.863549 -1.370578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7184309 0.7994156 0.7849755 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.014336017039 2.522540851799 1.158634959823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.014336017039 2.522540851799 1.158634959823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.014336017039 2.522540851799 1.158634959823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.014336017039 2.522540851799 1.158634959823 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.498615530473 0.742869799833 2.893092266945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.498615530473 0.742869799833 2.893092266945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.498615530473 0.742869799833 2.893092266945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.498615530473 0.742869799833 2.893092266945 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.246118418258 -1.918465186717 2.159258528620 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.246118418258 -1.918465186717 2.159258528620 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.246118418258 -1.918465186717 2.159258528620 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.246118418258 -1.918465186717 2.159258528620 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.024116220930 -2.713600206882 -0.121972451511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.024116220930 -2.713600206882 -0.121972451511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.024116220930 -2.713600206882 -0.121972451511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.024116220930 -2.713600206882 -0.121972451511 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.138711255178 4.503348976103 1.689608009651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.138711255178 4.503348976103 1.689608009651 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -3.138711255178 4.503348976103 1.689608009651 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -2.224294007581 1.249367928554 4.864881981603 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -2.224294007581 1.249367928554 4.864881981603 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -2.224294007581 1.249367928554 4.864881981603 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -1.448682966502 -3.240585215078 3.514191304110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -1.448682966502 -3.240585215078 3.514191304110 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -1.448682966502 -3.240585215078 3.514191304110 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.896827510012 -4.696626022486 -0.643900728632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.896827510012 -4.696626022486 -0.643900728632 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.896827510012 -4.696626022486 -0.643900728632 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -4.251517470640 -0.890382529665 -1.947075909852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -4.251517470640 -0.890382529665 -1.947075909852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -4.251517470640 -0.890382529665 -1.947075909852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -4.251517470640 -0.890382529665 -1.947075909852 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -6.310687573721 -0.929417832495 -1.628501781573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -6.310687573721 -0.929417832495 -1.628501781573 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -6.310687573721 -0.929417832495 -1.628501781573 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -3.966976444331 -1.502430670822 -3.904095183688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -3.966976444331 -1.502430670822 -3.904095183688 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -3.966976444331 -1.502430670822 -3.904095183688 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.263671239899 1.823139846050 -1.600043717816 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -3.263671239899 1.823139846050 -1.600043717816 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -3.263671239899 1.823139846050 -1.600043717816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.263671239899 1.823139846050 -1.600043717816 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -4.497794413689 3.157833897316 -2.590516516496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -4.497794413689 3.157833897316 -2.590516516496 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -4.497794413689 3.157833897316 -2.590516516496 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.390095089351 2.003416278118 -2.494698173890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.390095089351 2.003416278118 -2.494698173890 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.390095089351 2.003416278118 -2.494698173890 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 4.394734509697 -0.506649708044 1.631400564012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 4.394734509697 -0.506649708044 1.631400564012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 4.394734509697 -0.506649708044 1.631400564012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 4.394734509697 -0.506649708044 1.631400564012 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 3.744980427513 -2.218208729918 -0.429320660443 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 3.744980427513 -2.218208729918 -0.429320660443 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 3.744980427513 -2.218208729918 -0.429320660443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 3.744980427513 -2.218208729918 -0.429320660443 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 3.158742545886 -0.922907474712 3.243943616768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 3.158742545886 -0.922907474712 3.243943616768 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 3.158742545886 -0.922907474712 3.243943616768 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 6.436332387771 -0.638025007469 1.972932409104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 6.436332387771 -0.638025007469 1.972932409104 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 6.436332387771 -0.638025007469 1.972932409104 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.823843477738 2.034930409517 0.730048042085 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.823843477738 2.034930409517 0.730048042085 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.823843477738 2.034930409517 0.730048042085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.823843477738 2.034930409517 0.730048042085 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 2.846290252830 -0.695615182855 -2.404867331482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 68 SP 3 bf 187 - 190 2.846290252830 -0.695615182855 -2.404867331482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 69 SP 1 bf 191 - 194 2.846290252830 -0.695615182855 -2.404867331482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 2.846290252830 -0.695615182855 -2.404867331482 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 2.309202330075 -1.765270982930 -4.030735364844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 2.309202330075 -1.765270982930 -4.030735364844 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 2.309202330075 -1.765270982930 -4.030735364844 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 2.892496370881 1.757149734283 -1.736578831406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 75 SP 3 bf 207 - 210 2.892496370881 1.757149734283 -1.736578831406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 76 SP 1 bf 211 - 214 2.892496370881 1.757149734283 -1.736578831406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 2.892496370881 1.757149734283 -1.736578831406 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.408323337609 3.521598182300 -2.590017089242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 2.408323337609 3.521598182300 -2.590017089242 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.408323337609 3.521598182300 -2.590017089242 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.6874362297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.33D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.537614110 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17098 -19.17060 -10.29211 -10.23420 -10.23339 Alpha occ. eigenvalues -- -10.18299 -10.17907 -10.17894 -10.17797 -10.17641 Alpha occ. eigenvalues -- -10.17607 -1.08743 -0.99810 -0.82805 -0.76295 Alpha occ. eigenvalues -- -0.73247 -0.73163 -0.64350 -0.61181 -0.60741 Alpha occ. eigenvalues -- -0.57988 -0.53133 -0.49918 -0.49570 -0.47987 Alpha occ. eigenvalues -- -0.44464 -0.43574 -0.43149 -0.41203 -0.40645 Alpha occ. eigenvalues -- -0.38644 -0.38259 -0.36621 -0.34674 -0.34613 Alpha occ. eigenvalues -- -0.33637 -0.32531 -0.30978 -0.29700 -0.20507 Alpha occ. eigenvalues -- -0.18546 Alpha virt. eigenvalues -- -0.01737 0.03633 0.08849 0.09273 0.10459 Alpha virt. eigenvalues -- 0.12000 0.12288 0.13257 0.14093 0.14277 Alpha virt. eigenvalues -- 0.16104 0.16181 0.17274 0.17786 0.19020 Alpha virt. eigenvalues -- 0.19251 0.20253 0.23591 0.24339 0.25866 Alpha virt. eigenvalues -- 0.27258 0.32362 0.34456 0.38271 0.40758 Alpha virt. eigenvalues -- 0.45210 0.47952 0.48553 0.49383 0.51184 Alpha virt. eigenvalues -- 0.52899 0.54456 0.54833 0.55196 0.58229 Alpha virt. eigenvalues -- 0.58883 0.59348 0.60960 0.62534 0.63772 Alpha virt. eigenvalues -- 0.65087 0.65996 0.70956 0.71815 0.73421 Alpha virt. eigenvalues -- 0.74467 0.76769 0.76936 0.80135 0.80757 Alpha virt. eigenvalues -- 0.81584 0.82776 0.83522 0.84092 0.84905 Alpha virt. eigenvalues -- 0.85924 0.86643 0.88802 0.90331 0.92268 Alpha virt. eigenvalues -- 0.93424 0.94057 0.94321 0.98346 0.98811 Alpha virt. eigenvalues -- 1.01528 1.02497 1.04104 1.06283 1.08969 Alpha virt. eigenvalues -- 1.13625 1.14230 1.16811 1.17701 1.23869 Alpha virt. eigenvalues -- 1.25965 1.31636 1.33486 1.34118 1.36430 Alpha virt. eigenvalues -- 1.37077 1.38253 1.41915 1.43608 1.44054 Alpha virt. eigenvalues -- 1.47724 1.52611 1.54934 1.56133 1.66102 Alpha virt. eigenvalues -- 1.69414 1.69873 1.72729 1.77858 1.78788 Alpha virt. eigenvalues -- 1.81698 1.83948 1.87136 1.87654 1.88464 Alpha virt. eigenvalues -- 1.88663 1.89421 1.90160 1.90529 1.91388 Alpha virt. eigenvalues -- 1.93745 1.95526 1.97894 1.99816 2.01083 Alpha virt. eigenvalues -- 2.02241 2.03424 2.06157 2.07272 2.11654 Alpha virt. eigenvalues -- 2.13195 2.14193 2.18344 2.19607 2.25571 Alpha virt. eigenvalues -- 2.26642 2.33122 2.34084 2.35785 2.38048 Alpha virt. eigenvalues -- 2.38537 2.38769 2.42056 2.42716 2.44218 Alpha virt. eigenvalues -- 2.44602 2.45099 2.46232 2.47648 2.49539 Alpha virt. eigenvalues -- 2.49987 2.52515 2.54496 2.56015 2.58223 Alpha virt. eigenvalues -- 2.59975 2.61195 2.64321 2.67175 2.68214 Alpha virt. eigenvalues -- 2.70725 2.70775 2.73434 2.74212 2.79672 Alpha virt. eigenvalues -- 2.82212 2.83144 2.83854 2.88993 2.90150 Alpha virt. eigenvalues -- 2.92932 3.00415 3.01990 3.03836 3.15552 Alpha virt. eigenvalues -- 3.25295 3.25988 3.27348 3.27978 3.28396 Alpha virt. eigenvalues -- 3.28584 3.33493 3.37910 3.43704 3.49833 Alpha virt. eigenvalues -- 3.53528 3.75678 3.77306 3.98359 4.04451 Alpha virt. eigenvalues -- 4.19889 4.27173 4.28483 4.34481 4.44927 Alpha virt. eigenvalues -- 4.53413 4.55144 4.67160 4.77622 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17098 -19.17060 -10.29211 -10.23420 -10.23339 1 1 C 1S 0.00001 0.00000 0.00001 -0.00004 -0.00009 2 2S 0.00003 0.00000 0.00002 0.00001 -0.00010 3 2PX 0.00000 0.00002 0.00000 -0.00006 -0.00009 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00005 5 2PZ 0.00000 0.00002 -0.00002 0.00003 0.00004 6 3S -0.00040 0.00000 -0.00021 -0.00035 0.00053 7 3PX -0.00007 -0.00003 -0.00001 0.00014 0.00027 8 3PY 0.00017 -0.00002 0.00011 0.00048 -0.00031 9 3PZ 0.00005 0.00005 -0.00011 -0.00002 0.00010 10 4XX 0.00001 0.00001 0.00001 -0.00005 -0.00011 11 4YY 0.00000 0.00000 0.00001 -0.00005 -0.00010 12 4ZZ 0.00000 0.00000 0.00001 -0.00004 -0.00007 13 4XY 0.00001 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00003 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00002 -0.00001 -0.00004 17 2S -0.00003 0.00003 -0.00003 -0.00001 -0.00004 18 2PX -0.00002 0.00002 -0.00001 0.00000 -0.00003 19 2PY 0.00001 0.00002 0.00001 -0.00001 -0.00001 20 2PZ 0.00001 -0.00001 0.00003 0.00001 0.00005 21 3S 0.00030 -0.00027 0.00026 0.00045 -0.00002 22 3PX 0.00003 -0.00004 -0.00006 -0.00012 0.00009 23 3PY 0.00002 0.00001 0.00013 -0.00002 -0.00031 24 3PZ -0.00026 0.00011 -0.00016 -0.00026 -0.00003 25 4XX -0.00002 0.00003 -0.00004 0.00000 -0.00005 26 4YY -0.00002 0.00001 0.00000 0.00000 -0.00003 27 4ZZ -0.00001 0.00001 -0.00001 -0.00002 -0.00005 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 31 3 C 1S 0.00001 -0.00001 -0.00004 -0.00003 0.00004 32 2S 0.00002 -0.00003 -0.00009 0.00002 0.00006 33 2PX 0.00003 -0.00002 -0.00004 -0.00002 0.00003 34 2PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 35 2PZ -0.00002 0.00000 0.00002 0.00005 -0.00005 36 3S -0.00037 0.00036 0.00097 -0.00058 -0.00006 37 3PX 0.00000 0.00004 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0.33094 203 3PX 0.00375 204 3PY 0.00344 205 3PZ 0.00647 206 22 C 1S 1.99183 207 2S 0.71180 208 2PX 0.64264 209 2PY 0.78784 210 2PZ 0.59241 211 3S 0.44675 212 3PX 0.38129 213 3PY 0.16519 214 3PZ 0.14062 215 4XX -0.02187 216 4YY 0.00607 217 4ZZ 0.00115 218 4XY 0.00786 219 4XZ 0.01152 220 4YZ 0.01352 221 23 H 1S 0.53660 222 2S 0.32537 223 3PX 0.00379 224 3PY 0.00699 225 3PZ 0.00300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889476 0.656112 -0.035767 -0.040641 0.370168 -0.047682 2 C 0.656112 4.789765 0.431920 -0.036258 -0.033676 0.370968 3 C -0.035767 0.431920 4.787545 0.657677 0.005066 -0.047987 4 C -0.040641 -0.036258 0.657677 4.891701 0.000330 0.005934 5 H 0.370168 -0.033676 0.005066 0.000330 0.635433 -0.008895 6 H -0.047682 0.370968 -0.047987 0.005934 -0.008895 0.651020 7 H 0.005924 -0.048744 0.370641 -0.046690 -0.000176 -0.005606 8 H 0.000337 0.005052 -0.033028 0.370367 0.000013 -0.000175 9 C -0.027963 -0.026809 -0.039318 0.370771 0.003782 -0.000078 10 H 0.001479 0.003740 -0.007445 -0.042222 0.000055 0.000009 11 H 0.003840 0.000841 0.003465 -0.029639 -0.000155 0.000009 12 C 0.379336 -0.040022 -0.025722 -0.028964 -0.050084 0.006448 13 H -0.030036 0.003645 0.000761 0.004045 -0.005163 -0.000153 14 H -0.047026 -0.007473 0.002795 0.000877 0.002438 -0.000168 15 C 0.000119 -0.000347 -0.000451 0.000072 0.000007 -0.000086 16 O 0.000112 -0.000406 0.001438 -0.000495 0.000000 -0.000011 17 H -0.000133 0.001765 0.001091 0.000328 -0.000008 0.000498 18 H 0.000010 0.000014 0.000090 0.000008 0.000000 -0.000004 19 O 0.000205 -0.000210 0.000159 -0.000035 0.000027 -0.000072 20 C -0.001244 0.000254 -0.000047 0.002679 -0.000010 0.000028 21 H -0.000009 -0.000021 0.000039 0.000228 0.000000 0.000000 22 C 0.002170 0.002943 -0.001781 -0.000419 -0.000202 0.000055 23 H 0.000142 0.000036 0.000008 -0.000001 0.000037 -0.000003 7 8 9 10 11 12 1 C 0.005924 0.000337 -0.027963 0.001479 0.003840 0.379336 2 C -0.048744 0.005052 -0.026809 0.003740 0.000841 -0.040022 3 C 0.370641 -0.033028 -0.039318 -0.007445 0.003465 -0.025722 4 C -0.046690 0.370367 0.370771 -0.042222 -0.029639 -0.028964 5 H -0.000176 0.000013 0.003782 0.000055 -0.000155 -0.050084 6 H -0.005606 -0.000175 -0.000078 0.000009 0.000009 0.006448 7 H 0.650394 -0.008846 0.006393 -0.000184 -0.000155 -0.000075 8 H -0.008846 0.634184 -0.050801 0.002577 -0.005091 0.003738 9 C 0.006393 -0.050801 4.931166 0.370605 0.370934 0.372288 10 H -0.000184 0.002577 0.370605 0.638031 -0.038680 -0.036698 11 H -0.000155 -0.005091 0.370934 -0.038680 0.643532 -0.033668 12 C -0.000075 0.003738 0.372288 -0.036698 -0.033668 4.970386 13 H 0.000009 -0.000153 -0.033297 -0.008120 0.000295 0.363852 14 H 0.000019 0.000070 -0.035072 0.006853 -0.007805 0.348013 15 C -0.000342 0.000005 -0.000011 0.000000 -0.000002 0.000044 16 O 0.000127 -0.000006 -0.000027 -0.000001 0.000000 0.000220 17 H 0.001144 -0.000002 -0.000013 0.000001 -0.000001 -0.000011 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 19 O -0.000006 -0.000001 0.000012 0.000000 0.000000 0.000570 20 C -0.000001 -0.000010 0.000365 0.000003 0.000266 -0.008499 21 H -0.000003 0.000025 0.000198 0.000001 0.000357 -0.000101 22 C -0.000006 0.000005 0.000081 0.000000 0.000054 -0.016354 23 H 0.000000 -0.000001 0.000007 -0.000001 -0.000001 -0.000972 13 14 15 16 17 18 1 C -0.030036 -0.047026 0.000119 0.000112 -0.000133 0.000010 2 C 0.003645 -0.007473 -0.000347 -0.000406 0.001765 0.000014 3 C 0.000761 0.002795 -0.000451 0.001438 0.001091 0.000090 4 C 0.004045 0.000877 0.000072 -0.000495 0.000328 0.000008 5 H -0.005163 0.002438 0.000007 0.000000 -0.000008 0.000000 6 H -0.000153 -0.000168 -0.000086 -0.000011 0.000498 -0.000004 7 H 0.000009 0.000019 -0.000342 0.000127 0.001144 0.000000 8 H -0.000153 0.000070 0.000005 -0.000006 -0.000002 0.000000 9 C -0.033297 -0.035072 -0.000011 -0.000027 -0.000013 0.000000 10 H -0.008120 0.006853 0.000000 -0.000001 0.000001 0.000000 11 H 0.000295 -0.007805 -0.000002 0.000000 -0.000001 0.000000 12 C 0.363852 0.348013 0.000044 0.000220 -0.000011 0.000005 13 H 0.650192 -0.035912 -0.000001 -0.000002 0.000002 0.000000 14 H -0.035912 0.659768 -0.000145 -0.000688 0.000170 -0.000026 15 C -0.000001 -0.000145 4.547768 0.252439 0.366489 0.369861 16 O -0.000002 -0.000688 0.252439 8.202734 -0.042372 -0.041231 17 H 0.000002 0.000170 0.366489 -0.042372 0.651800 -0.063390 18 H 0.000000 -0.000026 0.369861 -0.041231 -0.063390 0.653518 19 O -0.000009 -0.001616 0.252712 -0.038122 -0.041423 -0.041337 20 C 0.000207 0.008330 -0.053362 0.242821 0.005421 0.004390 21 H -0.000003 0.000106 0.006100 -0.036067 -0.000177 -0.000195 22 C 0.000460 0.013803 -0.054153 -0.039630 0.004404 0.005006 23 H 0.000112 -0.000283 0.006082 0.002671 -0.000236 -0.000119 19 20 21 22 23 1 C 0.000205 -0.001244 -0.000009 0.002170 0.000142 2 C -0.000210 0.000254 -0.000021 0.002943 0.000036 3 C 0.000159 -0.000047 0.000039 -0.001781 0.000008 4 C -0.000035 0.002679 0.000228 -0.000419 -0.000001 5 H 0.000027 -0.000010 0.000000 -0.000202 0.000037 6 H -0.000072 0.000028 0.000000 0.000055 -0.000003 7 H -0.000006 -0.000001 -0.000003 -0.000006 0.000000 8 H -0.000001 -0.000010 0.000025 0.000005 -0.000001 9 C 0.000012 0.000365 0.000198 0.000081 0.000007 10 H 0.000000 0.000003 0.000001 0.000000 -0.000001 11 H 0.000000 0.000266 0.000357 0.000054 -0.000001 12 C 0.000570 -0.008499 -0.000101 -0.016354 -0.000972 13 H -0.000009 0.000207 -0.000003 0.000460 0.000112 14 H -0.001616 0.008330 0.000106 0.013803 -0.000283 15 C 0.252712 -0.053362 0.006100 -0.054153 0.006082 16 O -0.038122 0.242821 -0.036067 -0.039630 0.002671 17 H -0.041423 0.005421 -0.000177 0.004404 -0.000236 18 H -0.041337 0.004390 -0.000195 0.005006 -0.000119 19 O 8.197556 -0.041977 0.002663 0.248376 -0.035461 20 C -0.041977 4.761551 0.384955 0.607910 -0.040802 21 H 0.002663 0.384955 0.562315 -0.040043 0.000757 22 C 0.248376 0.607910 -0.040043 4.761134 0.384803 23 H -0.035461 -0.040802 0.000757 0.384803 0.558972 Mulliken charges: 1 1 C -0.078929 2 C -0.073091 3 C -0.071147 4 C -0.079651 5 H 0.081010 6 H 0.075950 7 H 0.076183 8 H 0.081741 9 C -0.213212 10 H 0.109997 11 H 0.091606 12 C -0.203730 13 H 0.089269 14 H 0.092974 15 C 0.307203 16 O -0.503505 17 H 0.114657 18 H 0.113401 19 O -0.502011 20 C 0.126772 21 H 0.118874 22 C 0.121384 23 H 0.124255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002081 2 C 0.002859 3 C 0.005035 4 C 0.002090 9 C -0.011609 12 C -0.021486 15 C 0.535261 16 O -0.503505 19 O -0.502011 20 C 0.245646 22 C 0.245639 Electronic spatial extent (au): = 1724.2104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1174 Y= 0.1381 Z= -0.6782 Tot= 0.7020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2761 YY= -65.1048 ZZ= -59.5377 XY= -0.8231 XZ= 2.7435 YZ= -1.5584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3032 YY= -1.1319 ZZ= 4.4351 XY= -0.8231 XZ= 2.7435 YZ= -1.5584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.3518 YYY= 4.4689 ZZZ= 1.3493 XYY= -2.6445 XXY= -1.0941 XXZ= 2.0981 XZZ= 11.1585 YZZ= -3.3102 YYZ= -4.4069 XYZ= -5.0666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1322.2944 YYYY= -453.9407 ZZZZ= -450.6553 XXXY= -12.6408 XXXZ= 47.7549 YYYX= 2.1993 YYYZ= -1.6439 ZZZX= 2.7686 ZZZY= 8.3448 XXYY= -316.6895 XXZZ= -300.5816 YYZZ= -148.4750 XXYZ= -4.7953 YYXZ= -3.1808 ZZXY= -5.8681 N-N= 6.146874362297D+02 E-N=-2.394493581335D+03 KE= 4.957625110006D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170983 29.027900 2 O -19.170604 29.027807 3 O -10.292108 15.890428 4 O -10.234202 15.876396 5 O -10.233386 15.888847 6 O -10.182991 15.885419 7 O -10.179070 15.879955 8 O -10.178937 15.878950 9 O -10.177972 15.886404 10 O -10.176408 15.879775 11 O -10.176067 15.886380 12 O -1.087427 2.294570 13 O -0.998100 2.779858 14 O -0.828054 1.423181 15 O -0.762946 1.737130 16 O -0.732469 1.517599 17 O -0.731634 1.545757 18 O -0.643502 1.914643 19 O -0.611809 1.541769 20 O -0.607411 1.608707 21 O -0.579884 1.407102 22 O -0.531334 1.293192 23 O -0.499182 1.055579 24 O -0.495703 1.074676 25 O -0.479873 1.212094 26 O -0.444644 1.645345 27 O -0.435742 1.348838 28 O -0.431494 1.477784 29 O -0.412034 1.375154 30 O -0.406448 1.203444 31 O -0.386444 1.949507 32 O -0.382593 1.264771 33 O -0.366212 1.135217 34 O -0.346739 1.497185 35 O -0.346131 2.457558 36 O -0.336366 2.159713 37 O -0.325310 1.371203 38 O -0.309776 1.334433 39 O -0.297001 1.044863 40 O -0.205065 1.312541 41 O -0.185456 1.889581 42 V -0.017366 1.260657 43 V 0.036328 1.635009 44 V 0.088490 1.333552 45 V 0.092734 0.936266 46 V 0.104586 1.881690 47 V 0.119997 1.471156 48 V 0.122875 1.046191 49 V 0.132572 1.466618 50 V 0.140930 1.037975 51 V 0.142767 1.211454 52 V 0.161042 1.318146 53 V 0.161806 1.256660 54 V 0.172740 1.858511 55 V 0.177864 1.277977 56 V 0.190199 1.552580 57 V 0.192505 1.320446 58 V 0.202530 1.262862 59 V 0.235913 1.437002 60 V 0.243390 1.348049 61 V 0.258660 1.640272 62 V 0.272579 1.444768 63 V 0.323623 1.870541 64 V 0.344559 1.455239 65 V 0.382706 2.291655 66 V 0.407577 1.802006 67 V 0.452095 1.891624 68 V 0.479521 1.758591 69 V 0.485531 1.598945 70 V 0.493828 1.876124 71 V 0.511839 2.057778 72 V 0.528992 2.477325 73 V 0.544555 2.030786 74 V 0.548328 1.997149 75 V 0.551961 1.981323 76 V 0.582285 1.942081 77 V 0.588826 2.182348 78 V 0.593484 2.134176 79 V 0.609602 2.096876 80 V 0.625336 2.413476 81 V 0.637718 2.401813 82 V 0.650866 2.157458 83 V 0.659959 2.417108 84 V 0.709557 2.152182 85 V 0.718153 2.220297 86 V 0.734214 2.152523 87 V 0.744673 2.539301 88 V 0.767694 2.329695 89 V 0.769365 2.435817 90 V 0.801354 2.457289 91 V 0.807574 2.393393 92 V 0.815844 2.561629 93 V 0.827760 2.586366 94 V 0.835220 2.565008 95 V 0.840922 2.684186 96 V 0.849052 2.521825 97 V 0.859243 2.514053 98 V 0.866429 2.478881 99 V 0.888022 2.421115 100 V 0.903314 2.470133 101 V 0.922683 2.489618 102 V 0.934239 2.561049 103 V 0.940571 2.642085 104 V 0.943205 2.616566 105 V 0.983461 2.717486 106 V 0.988112 2.540799 107 V 1.015282 2.542476 108 V 1.024970 2.275027 109 V 1.041037 2.720159 110 V 1.062826 2.737315 111 V 1.089689 2.492965 112 V 1.136249 2.595090 113 V 1.142298 2.481274 114 V 1.168107 2.491304 115 V 1.177005 2.358425 116 V 1.238692 2.517373 117 V 1.259653 2.379071 118 V 1.316359 2.413895 119 V 1.334861 2.418684 120 V 1.341176 2.463436 121 V 1.364297 2.688770 122 V 1.370773 2.836411 123 V 1.382528 2.495341 124 V 1.419151 2.551592 125 V 1.436082 2.550463 126 V 1.440538 2.535844 127 V 1.477243 2.554780 128 V 1.526112 2.614726 129 V 1.549339 2.641559 130 V 1.561333 2.801455 131 V 1.661020 2.684428 132 V 1.694139 2.908228 133 V 1.698731 2.929024 134 V 1.727287 2.818720 135 V 1.778577 2.926039 136 V 1.787880 2.960254 137 V 1.816978 2.961937 138 V 1.839480 2.919922 139 V 1.871356 3.232625 140 V 1.876538 3.321891 141 V 1.884640 3.133401 142 V 1.886630 3.285687 143 V 1.894212 3.373875 144 V 1.901597 3.505775 145 V 1.905285 3.232955 146 V 1.913881 2.950448 147 V 1.937449 3.095497 148 V 1.955256 3.540578 149 V 1.978939 3.228909 150 V 1.998161 3.110056 151 V 2.010828 3.158331 152 V 2.022410 3.182674 153 V 2.034235 3.302922 154 V 2.061568 3.355596 155 V 2.072724 3.341284 156 V 2.116539 3.283172 157 V 2.131950 3.348404 158 V 2.141928 3.366664 159 V 2.183440 3.393648 160 V 2.196068 3.284663 161 V 2.255712 3.239574 162 V 2.266421 3.389962 163 V 2.331215 3.407643 164 V 2.340837 3.612206 165 V 2.357853 3.414420 166 V 2.380481 3.576956 167 V 2.385368 3.495617 168 V 2.387689 3.356011 169 V 2.420561 3.586826 170 V 2.427161 3.723670 171 V 2.442177 3.489978 172 V 2.446023 3.623106 173 V 2.450994 3.427550 174 V 2.462323 3.481856 175 V 2.476483 3.745299 176 V 2.495391 3.777864 177 V 2.499871 3.629789 178 V 2.525151 4.058104 179 V 2.544959 3.932985 180 V 2.560149 3.728918 181 V 2.582235 3.914067 182 V 2.599748 3.714343 183 V 2.611947 4.168221 184 V 2.643206 3.743276 185 V 2.671751 3.790739 186 V 2.682142 3.821584 187 V 2.707251 3.798053 188 V 2.707745 3.795228 189 V 2.734343 3.923372 190 V 2.742121 4.283659 191 V 2.796719 4.438947 192 V 2.822117 3.985812 193 V 2.831436 3.874180 194 V 2.838540 4.116426 195 V 2.889932 4.050157 196 V 2.901500 4.160951 197 V 2.929316 4.207953 198 V 3.004146 4.816254 199 V 3.019905 4.439754 200 V 3.038361 4.675218 201 V 3.155523 4.852614 202 V 3.252948 5.060321 203 V 3.259879 5.023385 204 V 3.273477 4.815705 205 V 3.279783 5.020096 206 V 3.283960 5.014113 207 V 3.285839 4.972099 208 V 3.334931 4.974103 209 V 3.379101 5.053402 210 V 3.437041 5.164999 211 V 3.498334 5.105537 212 V 3.535276 5.269393 213 V 3.756784 6.454463 214 V 3.773055 5.782675 215 V 3.983589 10.553500 216 V 4.044513 10.654515 217 V 4.198887 10.127250 218 V 4.271731 10.155583 219 V 4.284831 10.118547 220 V 4.344808 9.983449 221 V 4.449275 9.967017 222 V 4.534131 10.128660 223 V 4.551445 10.125235 224 V 4.671603 9.403526 225 V 4.776221 10.217165 Total kinetic energy from orbitals= 4.957625110006D+02 1\1\GINC-CX1-132-1-1\SP\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\27-Jan-2 018\0\\# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine po p=full gfprint\\Title Card Required\\0,1\C,0,-1.80409652,-1.13826344,- 0.50088109\C,0,-2.13889752,-0.00465844,-1.13858209\C,0,-1.84502452,1.3 0405756,-0.54451809\C,0,-1.49440852,1.40765056,0.74782491\H,0,-1.99074 652,-2.10815744,-0.95526909\H,0,-2.61642652,-0.03762044,-2.11455809\H, 0,-1.93531652,2.19031456,-1.16745109\H,0,-1.30930252,2.37986456,1.1978 6591\C,0,-1.43827452,0.17841456,1.62607291\H,0,-2.42478352,0.04541556, 2.10076191\H,0,-0.72571552,0.31720056,2.44647391\C,0,-1.07784752,-1.08 475344,0.82395491\H,0,-1.28731452,-1.97956344,1.42019491\H,0,0.0069894 8,-1.09951844,0.62614491\C,0,1.20275891,1.1264169,-2.4589794\O,0,1.527 57162,1.73269953,-1.17265634\H,0,0.169797,1.39258647,-2.71707591\H,0,1 .97713435,1.41237443,-3.18234705\O,0,1.27014941,-0.31670305,-2.2576957 9\C,0,1.76709101,0.67143956,-0.28688\H,0,2.01699681,1.00402839,0.69716 709\C,0,1.61904622,-0.5104077,-0.91269805\H,0,1.69761173,-1.54343002,- 0.65172865\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.5376141\RMSD=4. 315e-09\Dipole=0.1181894,-0.1118435,0.2231688\Quadrupole=-2.4442836,0. 0331481,2.4111356,-0.7403957,1.9519538,-2.1049106\PG=C01 [X(C9H12O2)]\ \@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 3 minutes 45.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 19:27:51 2018.