Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ 1,2-Naphthoquinone ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38569 -0.46323 0.00028 C 1.02934 -0.45305 0.00012 C -1.13838 0.82022 0.00031 C 1.75645 0.81466 -0.00016 C -0.31377 2.14046 -0.00072 H 2.84342 0.75608 -0.00014 C 1.15049 2.021 -0.00052 H 1.71458 2.949 -0.00075 C -0.3842 -2.88469 0.00059 C 1.01282 -2.882 0.00047 H -0.92757 -3.82515 0.00077 C 1.71427 -1.67517 0.00024 H 2.80144 -1.6781 0.00013 H 1.55863 -3.8214 0.00054 C -1.07967 -1.6753 0.00049 H -2.16489 -1.64688 0.00062 O -2.35453 0.87394 -0.00035 O -0.89492 3.21219 -0.00062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385686 -0.463228 0.000278 2 6 0 1.029337 -0.453050 0.000120 3 6 0 -1.138382 0.820217 0.000307 4 6 0 1.756449 0.814658 -0.000162 5 6 0 -0.313768 2.140455 -0.000722 6 1 0 2.843419 0.756076 -0.000144 7 6 0 1.150489 2.021001 -0.000517 8 1 0 1.714582 2.948996 -0.000754 9 6 0 -0.384195 -2.884690 0.000587 10 6 0 1.012818 -2.881996 0.000467 11 1 0 -0.927575 -3.825147 0.000768 12 6 0 1.714271 -1.675166 0.000241 13 1 0 2.801444 -1.678098 0.000134 14 1 0 1.558628 -3.821401 0.000544 15 6 0 -1.079671 -1.675301 0.000494 16 1 0 -2.164891 -1.646877 0.000618 17 8 0 -2.354526 0.873942 -0.000347 18 8 0 -0.894921 3.212191 -0.000618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415060 0.000000 3 C 1.487878 2.514003 0.000000 4 C 2.494341 1.461429 2.894836 0.000000 5 C 2.604676 2.920651 1.556605 2.458360 0.000000 6 H 3.451641 2.180110 3.982318 1.088548 3.447367 7 C 2.920826 2.477015 2.584727 1.349982 1.469121 8 H 4.006793 3.470371 3.559649 2.134748 2.183561 9 C 2.421463 2.812641 3.780891 4.274054 5.025639 10 C 2.793968 2.429002 4.281827 3.770708 5.194695 11 H 3.405311 3.898787 4.650145 5.360203 5.997097 12 C 2.424586 1.400965 3.790062 2.490182 4.321101 13 H 3.410822 2.154323 4.665169 2.702933 4.928072 14 H 3.880423 3.409682 5.368284 4.640277 6.248967 15 C 1.396688 2.437584 2.496209 3.774053 3.891864 16 H 2.136959 3.410031 2.672129 4.629909 4.215512 17 O 2.379990 3.634754 1.217330 4.111402 2.401822 18 O 3.710529 4.139657 2.404332 3.574623 1.219162 6 7 8 9 10 6 H 0.000000 7 C 2.113303 0.000000 8 H 2.466409 1.085990 0.000000 9 C 4.865457 5.140142 6.199739 0.000000 10 C 4.072673 4.904930 5.873069 1.397016 0.000000 11 H 5.933633 6.204498 7.271176 1.086149 2.157466 12 C 2.680655 3.738917 4.624162 2.422088 1.395878 13 H 2.434536 4.050801 4.753027 3.406488 2.156050 14 H 4.754364 5.856640 6.772192 2.156847 1.086457 15 C 4.615434 4.316974 5.402960 1.395101 2.415497 16 H 5.554940 4.944196 6.014346 2.168654 3.409304 17 O 5.199281 3.687936 4.567656 4.243762 5.044411 18 O 4.472996 2.366989 2.622742 6.118235 6.385812 11 12 13 14 15 11 H 0.000000 12 C 3.406136 0.000000 13 H 4.302952 1.087177 0.000000 14 H 2.486205 2.151870 2.477567 0.000000 15 C 2.155219 2.793943 3.881116 3.400936 0.000000 16 H 2.505157 3.879265 4.966433 4.311977 1.085592 17 O 4.910970 4.801361 5.752994 6.112202 2.850245 18 O 7.037414 5.540230 6.130093 7.449249 4.890983 16 17 18 16 H 0.000000 17 O 2.527942 0.000000 18 O 5.022287 2.756420 0.000000 Stoichiometry C10H6O2 Framework group C1[X(C10H6O2)] Deg. of freedom 48 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 0.367629 -0.477685 0.000278 2 6 0 0.667267 0.905287 0.000120 3 6 0 -1.049395 -0.931364 0.000307 4 6 0 -0.410660 1.892125 -0.000162 5 6 0 -2.157248 0.162107 -0.000722 6 1 0 -0.115697 2.939949 -0.000144 7 6 0 -1.720348 1.564760 -0.000517 8 1 0 -2.502454 2.318208 -0.000754 9 6 0 2.730759 -1.005981 0.000587 10 6 0 3.033760 0.357781 0.000467 11 1 0 3.529558 -1.741943 0.000768 12 6 0 2.009623 1.306263 0.000241 13 1 0 2.250328 2.366459 0.000134 14 1 0 4.069816 0.684853 0.000544 15 6 0 1.398516 -1.420028 0.000494 16 1 0 1.133363 -2.472740 0.000618 17 8 0 -1.367878 -2.106294 -0.000347 18 8 0 -3.330163 -0.170502 -0.000618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9845043 0.7966348 0.5684452 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.694717731370 -0.902693668793 0.000525434891 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 0.694717731370 -0.902693668793 0.000525434891 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 0.694717731370 -0.902693668793 0.000525434891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.694717731370 -0.902693668793 0.000525434891 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.260950962511 1.710744394064 0.000226023866 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 1.260950962511 1.710744394064 0.000226023866 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 1.260950962511 1.710744394064 0.000226023866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.260950962511 1.710744394064 0.000226023866 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.983069030767 -1.760022982947 0.000579591796 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 -1.983069030767 -1.760022982947 0.000579591796 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 -1.983069030767 -1.760022982947 0.000579591796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.983069030767 -1.760022982947 0.000579591796 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.776034998436 3.575598842688 -0.000305669668 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 -0.776034998436 3.575598842688 -0.000305669668 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 -0.776034998436 3.575598842688 -0.000305669668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.776034998436 3.575598842688 -0.000305669668 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.076608532363 0.306336943032 -0.001364166653 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 C5 Shell 18 SP 3 bf 62 - 65 -4.076608532363 0.306336943032 -0.001364166653 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 C5 Shell 19 SP 1 bf 66 - 69 -4.076608532363 0.306336943032 -0.001364166653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.076608532363 0.306336943032 -0.001364166653 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.218635759117 5.555697759307 -0.000272678470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.218635759117 5.555697759307 -0.000272678470 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -3.250985830510 2.956966999574 -0.000977296080 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 C7 Shell 24 SP 3 bf 79 - 82 -3.250985830510 2.956966999574 -0.000977296080 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 C7 Shell 25 SP 1 bf 83 - 86 -3.250985830510 2.956966999574 -0.000977296080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -3.250985830510 2.956966999574 -0.000977296080 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.728953532019 4.380777613844 -0.001424228292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.728953532019 4.380777613844 -0.001424228292 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 5.160387437863 -1.901028175403 0.001109232766 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 96 - 99 5.160387437863 -1.901028175403 0.001109232766 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 100 - 103 5.160387437863 -1.901028175403 0.001109232766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 5.160387437863 -1.901028175403 0.001109232766 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 5.732974789848 0.676107732618 0.000883212601 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 C10 Shell 34 SP 3 bf 111 - 114 5.732974789848 0.676107732618 0.000883212601 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 C10 Shell 35 SP 1 bf 115 - 118 5.732974789848 0.676107732618 0.000883212601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 5.732974789848 0.676107732618 0.000883212601 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 6.669897207327 -3.291796048786 0.001450835271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 6.669897207327 -3.291796048786 0.001450835271 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 127 - 127 3.797637045215 2.468479832734 0.000454555818 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 128 - 131 3.797637045215 2.468479832734 0.000454555818 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 132 - 135 3.797637045215 2.468479832734 0.000454555818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 136 - 141 3.797637045215 2.468479832734 0.000454555818 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 4.252503223735 4.471959091996 0.000253569100 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 143 - 143 4.252503223735 4.471959091996 0.000253569100 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 7.690837512294 1.294183691316 0.001027602796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 7.690837512294 1.294183691316 0.001027602796 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 47 S 6 bf 146 - 146 2.642811734548 -2.683463670580 0.000934232240 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 48 SP 3 bf 147 - 150 2.642811734548 -2.683463670580 0.000934232240 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 49 SP 1 bf 151 - 154 2.642811734548 -2.683463670580 0.000934232240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 50 D 1 bf 155 - 160 2.642811734548 -2.683463670580 0.000934232240 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 2.141745667817 -4.672801994999 0.001167188739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 2.141745667817 -4.672801994999 0.001167188739 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 53 S 6 bf 163 - 163 -2.584914849392 -3.980319585473 -0.000656122403 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 O17 Shell 54 SP 3 bf 164 - 167 -2.584914849392 -3.980319585473 -0.000656122403 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 O17 Shell 55 SP 1 bf 168 - 171 -2.584914849392 -3.980319585473 -0.000656122403 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 56 D 1 bf 172 - 177 -2.584914849392 -3.980319585473 -0.000656122403 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 57 S 6 bf 178 - 178 -6.293095422572 -0.322202613852 -0.001168027424 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 O18 Shell 58 SP 3 bf 179 - 182 -6.293095422572 -0.322202613852 -0.001168027424 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 O18 Shell 59 SP 1 bf 183 - 186 -6.293095422572 -0.322202613852 -0.001168027424 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 60 D 1 bf 187 - 192 -6.293095422572 -0.322202613852 -0.001168027424 0.8000000000D+00 0.1000000000D+01 There are 192 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -535.104277417 A.U. after 16 cycles Convg = 0.4599D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 48 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 333 with in-core refinement. Isotropic polarizability for W= 0.000000 106.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15780 -19.15299 -10.28595 -10.28200 -10.23337 Alpha occ. eigenvalues -- -10.23040 -10.22142 -10.22025 -10.21853 -10.21730 Alpha occ. eigenvalues -- -10.21664 -10.21239 -1.06306 -1.03622 -0.89178 Alpha occ. eigenvalues -- -0.83237 -0.78199 -0.75988 -0.70326 -0.64472 Alpha occ. eigenvalues -- -0.61934 -0.60150 -0.53828 -0.52348 -0.50179 Alpha occ. eigenvalues -- -0.47382 -0.45966 -0.44903 -0.44269 -0.44257 Alpha occ. eigenvalues -- -0.43082 -0.41063 -0.39325 -0.37936 -0.37441 Alpha occ. eigenvalues -- -0.36618 -0.32475 -0.29203 -0.27682 -0.25325 Alpha occ. eigenvalues -- -0.24371 Alpha virt. eigenvalues -- -0.11732 -0.04809 -0.01157 0.02349 0.07832 Alpha virt. eigenvalues -- 0.09007 0.09733 0.13357 0.14927 0.16345 Alpha virt. eigenvalues -- 0.17653 0.18280 0.20361 0.22972 0.23729 Alpha virt. eigenvalues -- 0.27659 0.29407 0.30130 0.32146 0.33077 Alpha virt. eigenvalues -- 0.35668 0.43656 0.47371 0.47970 0.48129 Alpha virt. eigenvalues -- 0.51086 0.51598 0.51689 0.53389 0.54437 Alpha virt. eigenvalues -- 0.55078 0.55851 0.58463 0.58772 0.59088 Alpha virt. eigenvalues -- 0.59680 0.59984 0.63601 0.64903 0.65943 Alpha virt. eigenvalues -- 0.66277 0.66804 0.68827 0.72665 0.73986 Alpha virt. eigenvalues -- 0.79654 0.80511 0.81438 0.82750 0.82805 Alpha virt. eigenvalues -- 0.82998 0.85397 0.86995 0.88099 0.89250 Alpha virt. eigenvalues -- 0.91428 0.96073 0.96911 0.97575 0.98921 Alpha virt. eigenvalues -- 1.00114 1.03968 1.05411 1.06963 1.09997 Alpha virt. eigenvalues -- 1.12137 1.15403 1.17815 1.19884 1.20160 Alpha virt. eigenvalues -- 1.22693 1.26554 1.30487 1.34866 1.35823 Alpha virt. eigenvalues -- 1.38609 1.40757 1.42822 1.42907 1.44139 Alpha virt. eigenvalues -- 1.44516 1.46332 1.46565 1.47358 1.57346 Alpha virt. eigenvalues -- 1.64312 1.70127 1.72230 1.74374 1.76147 Alpha virt. eigenvalues -- 1.77466 1.79106 1.79853 1.83452 1.86376 Alpha virt. eigenvalues -- 1.86652 1.88190 1.89333 1.92099 1.94126 Alpha virt. eigenvalues -- 1.96808 1.98440 2.02711 2.02772 2.04541 Alpha virt. eigenvalues -- 2.06574 2.09391 2.12520 2.13958 2.17448 Alpha virt. eigenvalues -- 2.22771 2.24910 2.26468 2.27224 2.27318 Alpha virt. eigenvalues -- 2.31106 2.31827 2.40300 2.45446 2.50524 Alpha virt. eigenvalues -- 2.54271 2.58429 2.60159 2.62362 2.63415 Alpha virt. eigenvalues -- 2.66044 2.69255 2.69743 2.73729 2.79672 Alpha virt. eigenvalues -- 2.82142 2.84837 2.87225 2.95974 2.98876 Alpha virt. eigenvalues -- 3.06621 3.16737 3.30504 3.43451 3.84326 Alpha virt. eigenvalues -- 4.03597 4.05582 4.06991 4.10562 4.19914 Alpha virt. eigenvalues -- 4.20592 4.31838 4.37042 4.44644 4.70430 Alpha virt. eigenvalues -- 4.95905 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15780 -19.15299 -10.28595 -10.28200 -10.23337 1 1 C 1S 0.00001 0.00000 0.00186 -0.00003 0.00089 2 2S 0.00013 -0.00006 -0.00050 0.00023 0.00013 3 2PX -0.00006 -0.00006 0.00042 0.00006 0.00000 4 2PY 0.00010 0.00001 -0.00012 -0.00002 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00187 0.00211 0.01049 -0.00608 -0.00351 7 3PX 0.00377 -0.00113 -0.00868 0.00490 0.00160 8 3PY -0.00358 0.00011 0.00720 -0.00130 -0.00205 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00006 -0.00047 -0.00007 0.00002 11 4YY -0.00008 0.00002 -0.00023 0.00002 0.00000 12 4ZZ 0.00001 0.00002 -0.00028 0.00002 0.00001 13 4XY -0.00009 -0.00002 -0.00007 0.00008 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 0.00006 -0.00009 0.05610 17 2S -0.00007 0.00005 0.00026 -0.00020 0.00229 18 2PX -0.00002 -0.00006 0.00005 0.00016 0.00030 19 2PY -0.00007 -0.00001 0.00009 0.00001 -0.00020 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00242 -0.00053 -0.00734 0.00283 0.00728 22 3PX -0.00180 0.00141 0.00456 -0.00544 -0.00516 23 3PY -0.00096 0.00004 0.00306 -0.00002 0.00003 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00003 -0.00001 -0.00007 -0.00087 26 4YY 0.00007 -0.00002 -0.00002 0.00001 -0.00091 27 4ZZ 0.00001 0.00003 0.00003 -0.00008 -0.00076 28 4XY 0.00003 0.00002 -0.00008 -0.00004 0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00009 0.00005 0.99282 -0.02151 0.00000 32 2S 0.00010 0.00030 0.04986 -0.00187 -0.00021 33 2PX 0.00000 0.00002 -0.00013 0.00013 -0.00001 34 2PY 0.00000 -0.00004 -0.00071 -0.00013 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00069 -0.00219 -0.01636 0.01090 0.00194 37 3PX 0.00216 -0.00120 -0.00357 0.00168 0.00074 38 3PY 0.00751 -0.00296 -0.01323 0.00813 0.00199 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00016 -0.00001 -0.00921 -0.00025 -0.00003 41 4YY -0.00099 0.00003 -0.00821 -0.00018 -0.00004 42 4ZZ -0.00018 0.00008 -0.00930 -0.00017 -0.00008 43 4XY -0.00023 0.00003 0.00034 0.00016 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 0.00000 -0.00012 0.00007 0.99105 47 2S 0.00011 -0.00001 -0.00034 0.00021 0.04968 48 2PX -0.00001 -0.00009 0.00001 0.00013 0.00002 49 2PY -0.00002 -0.00005 0.00006 0.00010 -0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00207 0.00248 0.00614 -0.00868 -0.01917 52 3PX 0.00057 -0.00048 -0.00189 0.00147 0.00119 53 3PY 0.00113 -0.00091 -0.00342 0.00396 0.00489 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00006 0.00001 0.00002 -0.00909 56 4YY 0.00002 0.00000 -0.00004 0.00001 -0.00937 57 4ZZ 0.00005 0.00003 -0.00013 0.00001 -0.00949 58 4XY 0.00001 -0.00001 -0.00001 0.00001 0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00005 -0.00007 0.02102 0.99280 -0.00004 62 2S 0.00028 0.00018 0.00033 0.04976 0.00009 63 2PX -0.00005 -0.00002 -0.00014 -0.00065 0.00000 64 2PY 0.00005 -0.00001 0.00005 -0.00012 -0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00220 -0.00154 0.00926 -0.01552 -0.00352 67 3PX -0.00315 0.00671 0.00787 -0.01229 -0.00160 68 3PY -0.00093 0.00202 0.00043 -0.00359 -0.00130 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00001 -0.00098 -0.00051 -0.00823 0.00000 71 4YY 0.00000 -0.00016 -0.00069 -0.00915 0.00003 72 4ZZ 0.00007 -0.00015 -0.00055 -0.00933 0.00003 73 4XY 0.00002 -0.00028 0.00019 0.00041 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00004 0.00001 0.00011 -0.00007 -0.00047 77 2S -0.00030 0.00012 0.00094 -0.00072 0.00080 78 7 C 1S 0.00000 0.00003 0.00006 0.00204 0.01802 79 2S -0.00005 0.00021 0.00020 -0.00064 0.00009 80 2PX 0.00000 0.00005 0.00001 -0.00006 -0.00036 81 2PY -0.00009 0.00002 0.00019 0.00026 -0.00002 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00246 -0.00314 -0.00697 0.01253 0.00913 84 3PX 0.00103 -0.00220 -0.00339 0.00518 0.00382 85 3PY -0.00076 0.00162 0.00225 -0.00572 -0.00221 86 3PZ 0.00000 0.00000 0.00000 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7 C -0.005058 -0.013837 -0.078773 0.462678 0.322044 -0.034539 8 H -0.000172 0.003203 0.004732 -0.033497 -0.025975 -0.005978 9 C -0.019319 -0.034426 0.006536 -0.000352 -0.000094 0.000003 10 C -0.040516 -0.011169 -0.000413 0.007431 0.000005 0.000211 11 H 0.003009 0.000933 -0.000131 0.000008 0.000002 0.000000 12 C -0.028619 0.490450 0.009401 -0.078856 -0.001138 -0.007752 13 H 0.004325 -0.041260 -0.000136 -0.007593 0.000026 0.006321 14 H 0.000923 0.002861 0.000010 -0.000162 0.000000 -0.000009 15 C 0.462204 -0.057173 -0.055783 0.012847 0.010257 -0.000147 16 H -0.039807 0.004821 -0.008517 -0.000132 0.000612 0.000002 17 O -0.094148 0.003781 0.559152 -0.000233 -0.071952 0.000001 18 O 0.005230 0.000073 -0.060035 0.005078 0.524102 -0.000077 7 8 9 10 11 12 1 C -0.005058 -0.000172 -0.019319 -0.040516 0.003009 -0.028619 2 C -0.013837 0.003203 -0.034426 -0.011169 0.000933 0.490450 3 C -0.078773 0.004732 0.006536 -0.000413 -0.000131 0.009401 4 C 0.462678 -0.033497 -0.000352 0.007431 0.000008 -0.078856 5 C 0.322044 -0.025975 -0.000094 0.000005 0.000002 -0.001138 6 H -0.034539 -0.005978 0.000003 0.000211 0.000000 -0.007752 7 C 5.246572 0.344387 0.000032 -0.000277 -0.000001 0.008493 8 H 0.344387 0.552095 0.000000 0.000002 0.000000 -0.000168 9 C 0.000032 0.000000 4.906464 0.527415 0.362224 -0.023807 10 C -0.000277 0.000002 0.527415 4.880403 -0.040417 0.492060 11 H -0.000001 0.000000 0.362224 -0.040417 0.568841 0.004174 12 C 0.008493 -0.000168 -0.023807 0.492060 0.004174 5.085343 13 H 0.000230 -0.000009 0.004389 -0.042902 -0.000170 0.356424 14 H 0.000003 0.000000 -0.039498 0.360112 -0.004837 -0.036827 15 C -0.001723 0.000017 0.480054 -0.018953 -0.038254 -0.062603 16 H -0.000044 0.000000 -0.040491 0.004009 -0.004070 0.000428 17 O 0.004710 -0.000048 0.000775 -0.000006 0.000002 -0.000073 18 O -0.067437 0.001875 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004325 0.000923 0.462204 -0.039807 -0.094148 0.005230 2 C -0.041260 0.002861 -0.057173 0.004821 0.003781 0.000073 3 C -0.000136 0.000010 -0.055783 -0.008517 0.559152 -0.060035 4 C -0.007593 -0.000162 0.012847 -0.000132 -0.000233 0.005078 5 C 0.000026 0.000000 0.010257 0.000612 -0.071952 0.524102 6 H 0.006321 -0.000009 -0.000147 0.000002 0.000001 -0.000077 7 C 0.000230 0.000003 -0.001723 -0.000044 0.004710 -0.067437 8 H -0.000009 0.000000 0.000017 0.000000 -0.000048 0.001875 9 C 0.004389 -0.039498 0.480054 -0.040491 0.000775 0.000000 10 C -0.042902 0.360112 -0.018953 0.004009 -0.000006 0.000000 11 H -0.000170 -0.004837 -0.038254 -0.004070 0.000002 0.000000 12 C 0.356424 -0.036827 -0.062603 0.000428 -0.000073 -0.000001 13 H 0.579483 -0.004882 0.000496 0.000018 0.000000 0.000000 14 H -0.004882 0.570939 0.003912 -0.000155 0.000000 0.000000 15 C 0.000496 0.003912 5.071855 0.354297 0.001788 -0.000066 16 H 0.000018 -0.000155 0.354297 0.541233 0.014812 -0.000001 17 O 0.000000 0.000000 0.001788 0.014812 8.011514 -0.002168 18 O 0.000000 0.000000 -0.000066 -0.000001 -0.002168 8.026609 Mulliken atomic charges: 1 1 C 0.038794 2 C 0.136520 3 C 0.327339 4 C -0.158154 5 C 0.393219 6 H 0.153637 7 C -0.187461 8 H 0.159535 9 C -0.129905 10 C -0.116997 11 H 0.148687 12 C -0.206932 13 H 0.145241 14 H 0.147612 15 C -0.163027 16 H 0.172984 17 O -0.427908 18 O -0.433185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038794 2 C 0.136520 3 C 0.327339 4 C -0.004517 5 C 0.393219 6 H 0.000000 7 C -0.027926 8 H 0.000000 9 C 0.018783 10 C 0.030615 11 H 0.000000 12 C -0.061692 13 H 0.000000 14 H 0.000000 15 C 0.009958 16 H 0.000000 17 O -0.427908 18 O -0.433185 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.231458 2 C 0.021527 3 C 0.676227 4 C 0.249016 5 C 0.639344 6 H 0.021422 7 C -0.261481 8 H 0.037303 9 C -0.012805 10 C 0.057419 11 H 0.028424 12 C -0.090368 13 H 0.030499 14 H 0.026067 15 C -0.040798 16 H 0.067317 17 O -0.585425 18 O -0.632230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231458 2 C 0.021527 3 C 0.676227 4 C 0.270438 5 C 0.639344 6 H 0.000000 7 C -0.224179 8 H 0.000000 9 C 0.015619 10 C 0.083486 11 H 0.000000 12 C -0.059868 13 H 0.000000 14 H 0.000000 15 C 0.026519 16 H 0.000000 17 O -0.585425 18 O -0.632230 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.5942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1132 Y= 3.2750 Z= 0.0012 Tot= 6.0721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8994 YY= -63.4342 ZZ= -68.0550 XY= -6.5175 XZ= -0.0008 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4366 YY= 4.0287 ZZ= -0.5921 XY= -6.5175 XZ= -0.0008 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.7718 YYY= 14.5604 ZZZ= -0.0071 XYY= 9.5213 XXY= 10.0811 XXZ= 0.0125 XZZ= -12.3979 YZZ= -5.6306 YYZ= 0.0026 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1674.9378 YYYY= -686.0072 ZZZZ= -65.6610 XXXY= -24.6925 XXXZ= -0.1638 YYYX= -22.5435 YYYZ= 0.0145 ZZZX= -0.1629 ZZZY= 0.0357 XXYY= -368.8725 XXZZ= -292.6887 YYZZ= -137.2205 XXYZ= -0.0048 YYXZ= -0.0471 ZZXY= 7.7942 N-N= 6.183661068960D+02 E-N=-2.481970996819D+03 KE= 5.301530960427D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15780 29.02529 2 (A)--O -19.15299 29.02613 3 (A)--O -10.28595 15.88579 4 (A)--O -10.28200 15.88576 5 (A)--O -10.23337 15.88006 6 (A)--O -10.23040 15.88093 7 (A)--O -10.22142 15.87740 8 (A)--O -10.22025 15.88302 9 (A)--O -10.21853 15.87834 10 (A)--O -10.21730 15.87693 11 (A)--O -10.21664 15.88625 12 (A)--O -10.21239 15.87951 13 (A)--O -1.06306 2.57272 14 (A)--O -1.03622 2.77140 15 (A)--O -0.89178 1.50818 16 (A)--O -0.83237 1.55091 17 (A)--O -0.78199 1.64338 18 (A)--O -0.75988 1.68019 19 (A)--O -0.70326 1.69328 20 (A)--O -0.64472 1.51149 21 (A)--O -0.61934 1.64072 22 (A)--O -0.60150 1.47140 23 (A)--O -0.53828 1.25615 24 (A)--O -0.52348 1.51975 25 (A)--O -0.50179 1.56594 26 (A)--O -0.47382 1.38944 27 (A)--O -0.45966 1.60628 28 (A)--O -0.44903 1.54756 29 (A)--O -0.44269 1.86729 30 (A)--O -0.44257 1.25948 31 (A)--O -0.43082 2.03388 32 (A)--O -0.41063 1.56117 33 (A)--O -0.39325 1.21409 34 (A)--O -0.37936 1.58901 35 (A)--O -0.37441 1.69246 36 (A)--O -0.36618 1.50673 37 (A)--O -0.32475 1.21490 38 (A)--O -0.29203 2.45200 39 (A)--O -0.27682 1.26196 40 (A)--O -0.25325 1.31163 41 (A)--O -0.24371 2.31773 42 (A)--V -0.11732 1.75034 43 (A)--V -0.04809 1.44859 44 (A)--V -0.01157 1.60645 45 (A)--V 0.02349 1.63001 46 (A)--V 0.07832 0.96932 47 (A)--V 0.09007 1.84382 48 (A)--V 0.09733 1.02810 49 (A)--V 0.13357 1.08184 50 (A)--V 0.14927 1.19245 51 (A)--V 0.16345 1.26420 52 (A)--V 0.17653 1.21150 53 (A)--V 0.18280 2.00675 54 (A)--V 0.20361 2.29502 55 (A)--V 0.22972 1.77439 56 (A)--V 0.23729 1.91507 57 (A)--V 0.27659 1.72753 58 (A)--V 0.29407 1.94389 59 (A)--V 0.30130 2.04038 60 (A)--V 0.32146 1.93501 61 (A)--V 0.33077 1.65558 62 (A)--V 0.35668 2.06649 63 (A)--V 0.43656 2.82630 64 (A)--V 0.47371 2.17153 65 (A)--V 0.47970 1.98988 66 (A)--V 0.48129 2.04205 67 (A)--V 0.51086 1.96909 68 (A)--V 0.51598 2.25800 69 (A)--V 0.51689 2.01663 70 (A)--V 0.53389 1.81565 71 (A)--V 0.54437 2.03964 72 (A)--V 0.55078 2.39467 73 (A)--V 0.55851 2.29957 74 (A)--V 0.58463 2.11880 75 (A)--V 0.58772 2.00844 76 (A)--V 0.59088 2.07146 77 (A)--V 0.59680 2.14165 78 (A)--V 0.59984 2.07454 79 (A)--V 0.63601 2.35008 80 (A)--V 0.64903 2.18686 81 (A)--V 0.65943 3.17805 82 (A)--V 0.66277 2.20559 83 (A)--V 0.66804 2.18168 84 (A)--V 0.68827 3.16634 85 (A)--V 0.72665 2.60328 86 (A)--V 0.73986 2.21943 87 (A)--V 0.79654 2.86289 88 (A)--V 0.80511 2.57829 89 (A)--V 0.81438 2.76336 90 (A)--V 0.82750 2.31300 91 (A)--V 0.82805 2.58771 92 (A)--V 0.82998 2.72101 93 (A)--V 0.85397 2.46076 94 (A)--V 0.86995 2.56675 95 (A)--V 0.88099 2.47118 96 (A)--V 0.89250 2.58127 97 (A)--V 0.91428 2.60069 98 (A)--V 0.96073 2.47886 99 (A)--V 0.96911 2.49089 100 (A)--V 0.97575 3.48123 101 (A)--V 0.98921 2.35649 102 (A)--V 1.00114 2.24075 103 (A)--V 1.03968 2.56978 104 (A)--V 1.05411 3.33024 105 (A)--V 1.06963 2.37574 106 (A)--V 1.09997 2.73560 107 (A)--V 1.12137 2.50572 108 (A)--V 1.15403 2.47968 109 (A)--V 1.17815 2.85851 110 (A)--V 1.19884 2.75842 111 (A)--V 1.20160 2.36539 112 (A)--V 1.22693 2.39554 113 (A)--V 1.26554 2.52259 114 (A)--V 1.30487 2.73046 115 (A)--V 1.34866 2.62657 116 (A)--V 1.35823 2.53524 117 (A)--V 1.38609 2.54805 118 (A)--V 1.40757 2.59941 119 (A)--V 1.42822 2.77034 120 (A)--V 1.42907 2.62549 121 (A)--V 1.44139 2.70182 122 (A)--V 1.44516 2.65101 123 (A)--V 1.46332 2.67792 124 (A)--V 1.46565 2.74751 125 (A)--V 1.47358 2.68496 126 (A)--V 1.57346 2.87127 127 (A)--V 1.64312 3.17122 128 (A)--V 1.70127 3.02287 129 (A)--V 1.72230 2.79927 130 (A)--V 1.74374 2.89595 131 (A)--V 1.76147 3.10189 132 (A)--V 1.77466 3.14976 133 (A)--V 1.79106 3.21700 134 (A)--V 1.79853 3.16476 135 (A)--V 1.83452 3.04211 136 (A)--V 1.86376 3.21109 137 (A)--V 1.86652 2.98196 138 (A)--V 1.88190 3.28555 139 (A)--V 1.89333 3.22140 140 (A)--V 1.92099 3.37036 141 (A)--V 1.94126 3.43518 142 (A)--V 1.96808 3.46513 143 (A)--V 1.98440 3.49806 144 (A)--V 2.02711 3.23906 145 (A)--V 2.02772 3.44190 146 (A)--V 2.04541 3.63479 147 (A)--V 2.06574 3.70705 148 (A)--V 2.09391 3.58386 149 (A)--V 2.12520 3.59197 150 (A)--V 2.13958 3.37240 151 (A)--V 2.17448 3.40858 152 (A)--V 2.22771 3.77511 153 (A)--V 2.24910 3.51119 154 (A)--V 2.26468 3.54513 155 (A)--V 2.27224 3.69685 156 (A)--V 2.27318 3.54093 157 (A)--V 2.31106 3.73650 158 (A)--V 2.31827 3.60175 159 (A)--V 2.40300 3.92488 160 (A)--V 2.45446 4.03346 161 (A)--V 2.50524 3.74875 162 (A)--V 2.54271 3.83253 163 (A)--V 2.58429 4.35981 164 (A)--V 2.60159 4.13420 165 (A)--V 2.62362 3.92090 166 (A)--V 2.63415 4.29544 167 (A)--V 2.66044 4.32053 168 (A)--V 2.69255 3.97208 169 (A)--V 2.69743 4.43230 170 (A)--V 2.73729 4.44233 171 (A)--V 2.79672 4.66420 172 (A)--V 2.82142 4.52993 173 (A)--V 2.84837 4.68908 174 (A)--V 2.87225 4.69782 175 (A)--V 2.95974 4.88980 176 (A)--V 2.98876 4.98758 177 (A)--V 3.06621 5.01501 178 (A)--V 3.16737 4.87975 179 (A)--V 3.30504 5.23681 180 (A)--V 3.43451 5.29744 181 (A)--V 3.84326 10.15917 182 (A)--V 4.03597 10.24141 183 (A)--V 4.05582 10.16373 184 (A)--V 4.06991 10.21090 185 (A)--V 4.10562 10.19152 186 (A)--V 4.19914 10.40388 187 (A)--V 4.20592 10.34587 188 (A)--V 4.31838 10.32484 189 (A)--V 4.37042 10.25904 190 (A)--V 4.44644 10.33853 191 (A)--V 4.70430 10.69000 192 (A)--V 4.95905 12.21987 Total kinetic energy from orbitals= 5.301530960427D+02 Exact polarizability: 167.138 -0.795 114.722 0.024 -0.006 36.255 Approx polarizability: 300.398 15.108 203.942 0.042 -0.003 57.849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147481 -0.000038009 0.000050085 2 6 -0.000115858 -0.000264579 0.000005229 3 6 -0.000302960 -0.000055097 -0.000190344 4 6 0.000137364 0.000231203 -0.000003848 5 6 -0.000220860 0.000424318 0.000162760 6 1 -0.000067815 -0.000013459 0.000007693 7 6 0.000182817 -0.000160407 -0.000044098 8 1 -0.000036889 -0.000017481 -0.000000236 9 6 -0.000051970 -0.000019206 -0.000002700 10 6 0.000022183 -0.000019216 -0.000000402 11 1 -0.000002886 0.000041844 -0.000000531 12 6 0.000035287 0.000113177 -0.000005076 13 1 -0.000029391 -0.000002494 -0.000000602 14 1 -0.000012695 0.000023783 0.000001052 15 6 -0.000056970 0.000079391 0.000004236 16 1 0.000048625 -0.000031523 0.000000110 17 8 0.000148130 -0.000049064 0.000060680 18 8 0.000176405 -0.000243182 -0.000044007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424318 RMS 0.000120952 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000147( 1) -0.000038( 19) 0.000050( 37) 2 C -0.000116( 2) -0.000265( 20) 0.000005( 38) 3 C -0.000303( 3) -0.000055( 21) -0.000190( 39) 4 C 0.000137( 4) 0.000231( 22) -0.000004( 40) 5 C -0.000221( 5) 0.000424( 23) 0.000163( 41) 6 H -0.000068( 6) -0.000013( 24) 0.000008( 42) 7 C 0.000183( 7) -0.000160( 25) -0.000044( 43) 8 H -0.000037( 8) -0.000017( 26) 0.000000( 44) 9 C -0.000052( 9) -0.000019( 27) -0.000003( 45) 10 C 0.000022( 10) -0.000019( 28) 0.000000( 46) 11 H -0.000003( 11) 0.000042( 29) -0.000001( 47) 12 C 0.000035( 12) 0.000113( 30) -0.000005( 48) 13 H -0.000029( 13) -0.000002( 31) -0.000001( 49) 14 H -0.000013( 14) 0.000024( 32) 0.000001( 50) 15 C -0.000057( 15) 0.000079( 33) 0.000004( 51) 16 H 0.000049( 16) -0.000032( 34) 0.000000( 52) 17 O 0.000148( 17) -0.000049( 35) 0.000061( 53) 18 O 0.000176( 18) -0.000243( 36) -0.000044( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000424318 RMS 0.000120952 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.100773886 A.U. after 12 cycles Convg = 0.3564D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.10488626D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 105.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15696 -19.15016 -10.28500 -10.27914 -10.23275 Alpha occ. eigenvalues -- -10.23186 -10.22615 -10.22358 -10.22149 -10.22052 Alpha occ. eigenvalues -- -10.21962 -10.21124 -1.06114 -1.03369 -0.89412 Alpha occ. eigenvalues -- -0.83334 -0.78472 -0.76148 -0.70368 -0.64660 Alpha occ. eigenvalues -- -0.62091 -0.60264 -0.53973 -0.52481 -0.50259 Alpha occ. eigenvalues -- -0.47554 -0.46154 -0.45007 -0.44333 -0.44160 Alpha occ. eigenvalues -- -0.42886 -0.41071 -0.39430 -0.38236 -0.37292 Alpha occ. eigenvalues -- -0.36849 -0.32575 -0.28980 -0.27983 -0.25414 Alpha occ. eigenvalues -- -0.24145 Alpha virt. eigenvalues -- -0.11642 -0.05017 -0.01312 0.02315 0.07247 Alpha virt. eigenvalues -- 0.08932 0.09634 0.12958 0.14362 0.16201 Alpha virt. eigenvalues -- 0.17408 0.18161 0.20338 0.23003 0.23505 Alpha virt. eigenvalues -- 0.27358 0.29258 0.30140 0.31969 0.32934 Alpha virt. eigenvalues -- 0.35689 0.43627 0.47261 0.47903 0.48167 Alpha virt. eigenvalues -- 0.50948 0.51438 0.51460 0.53125 0.54308 Alpha virt. eigenvalues -- 0.54822 0.55658 0.58233 0.58306 0.58651 Alpha virt. eigenvalues -- 0.59596 0.59848 0.63641 0.64704 0.66119 Alpha virt. eigenvalues -- 0.66178 0.66682 0.68949 0.72907 0.73832 Alpha virt. eigenvalues -- 0.79413 0.80320 0.80837 0.82673 0.82868 Alpha virt. eigenvalues -- 0.82996 0.85577 0.86611 0.87937 0.89289 Alpha virt. eigenvalues -- 0.91118 0.96061 0.96872 0.97917 0.98828 Alpha virt. eigenvalues -- 0.99989 1.03763 1.05728 1.06929 1.10030 Alpha virt. eigenvalues -- 1.12032 1.15320 1.17823 1.19849 1.20138 Alpha virt. eigenvalues -- 1.22435 1.26542 1.30430 1.34863 1.35718 Alpha virt. eigenvalues -- 1.38574 1.40869 1.42737 1.42898 1.43927 Alpha virt. eigenvalues -- 1.44369 1.46072 1.46336 1.47041 1.57341 Alpha virt. eigenvalues -- 1.64371 1.70302 1.72465 1.74397 1.76163 Alpha virt. eigenvalues -- 1.77241 1.79071 1.79949 1.83615 1.86230 Alpha virt. eigenvalues -- 1.86707 1.87989 1.89135 1.92075 1.94026 Alpha virt. eigenvalues -- 1.96728 1.98307 2.02674 2.02934 2.04675 Alpha virt. eigenvalues -- 2.06513 2.09248 2.12263 2.13878 2.17172 Alpha virt. eigenvalues -- 2.22623 2.24783 2.26266 2.27128 2.27188 Alpha virt. eigenvalues -- 2.31207 2.31673 2.40299 2.45369 2.50663 Alpha virt. eigenvalues -- 2.54320 2.58257 2.59894 2.62233 2.63354 Alpha virt. eigenvalues -- 2.65932 2.69339 2.69585 2.73607 2.79573 Alpha virt. eigenvalues -- 2.82035 2.84649 2.87212 2.96033 2.99074 Alpha virt. eigenvalues -- 3.06762 3.16768 3.30485 3.43227 3.84592 Alpha virt. eigenvalues -- 4.03515 4.05681 4.06586 4.10283 4.19872 Alpha virt. eigenvalues -- 4.20613 4.31746 4.36854 4.44564 4.70255 Alpha virt. eigenvalues -- 4.96092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155353 0.477323 0.182401 -0.040520 -0.066275 0.004883 2 C 0.477323 4.728762 -0.004509 0.380444 -0.026916 -0.043869 3 C 0.182401 -0.004509 4.949047 -0.027147 0.196847 -0.000322 4 C -0.040520 0.380444 -0.027147 5.120799 0.009415 0.351967 5 C -0.066275 -0.026916 0.196847 0.009415 4.734652 0.003252 6 H 0.004883 -0.043869 -0.000322 0.351967 0.003252 0.572881 7 C -0.004827 -0.013040 -0.080737 0.462346 0.319027 -0.033562 8 H -0.000151 0.003151 0.004629 -0.033201 -0.024725 -0.005878 9 C -0.019930 -0.034312 0.006523 -0.000310 -0.000092 0.000002 10 C -0.040440 -0.010951 -0.000379 0.007437 0.000004 0.000220 11 H 0.003021 0.000949 -0.000133 0.000008 0.000002 0.000000 12 C -0.028835 0.490498 0.009409 -0.079438 -0.001166 -0.007822 13 H 0.004429 -0.040169 -0.000137 -0.007713 0.000026 0.006387 14 H 0.000932 0.002919 0.000010 -0.000167 0.000000 -0.000009 15 C 0.461431 -0.057590 -0.055422 0.012869 0.010363 -0.000149 16 H -0.038994 0.004852 -0.008435 -0.000131 0.000619 0.000002 17 O -0.094107 0.003753 0.559424 -0.000236 -0.072090 0.000001 18 O 0.005187 0.000073 -0.059910 0.005086 0.524056 -0.000077 7 8 9 10 11 12 1 C -0.004827 -0.000151 -0.019930 -0.040440 0.003021 -0.028835 2 C -0.013040 0.003151 -0.034312 -0.010951 0.000949 0.490498 3 C -0.080737 0.004629 0.006523 -0.000379 -0.000133 0.009409 4 C 0.462346 -0.033201 -0.000310 0.007437 0.000008 -0.079438 5 C 0.319027 -0.024725 -0.000092 0.000004 0.000002 -0.001166 6 H -0.033562 -0.005878 0.000002 0.000220 0.000000 -0.007822 7 C 5.244107 0.345637 0.000030 -0.000275 -0.000001 0.008534 8 H 0.345637 0.540211 0.000000 0.000002 0.000000 -0.000164 9 C 0.000030 0.000000 4.910622 0.527871 0.360927 -0.023724 10 C -0.000275 0.000002 0.527871 4.884681 -0.042111 0.492303 11 H -0.000001 0.000000 0.360927 -0.042111 0.582331 0.004238 12 C 0.008534 -0.000164 -0.023724 0.492303 0.004238 5.088530 13 H 0.000218 -0.000009 0.004415 -0.044460 -0.000175 0.355322 14 H 0.000003 0.000000 -0.041111 0.358397 -0.005048 -0.037680 15 C -0.001785 0.000017 0.480254 -0.018917 -0.038543 -0.062971 16 H -0.000045 0.000000 -0.041083 0.003989 -0.004109 0.000438 17 O 0.004724 -0.000047 0.000782 -0.000006 0.000002 -0.000074 18 O -0.066846 0.001750 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004429 0.000932 0.461431 -0.038994 -0.094107 0.005187 2 C -0.040169 0.002919 -0.057590 0.004852 0.003753 0.000073 3 C -0.000137 0.000010 -0.055422 -0.008435 0.559424 -0.059910 4 C -0.007713 -0.000167 0.012869 -0.000131 -0.000236 0.005086 5 C 0.000026 0.000000 0.010363 0.000619 -0.072090 0.524056 6 H 0.006387 -0.000009 -0.000149 0.000002 0.000001 -0.000077 7 C 0.000218 0.000003 -0.001785 -0.000045 0.004724 -0.066846 8 H -0.000009 0.000000 0.000017 0.000000 -0.000047 0.001750 9 C 0.004415 -0.041111 0.480254 -0.041083 0.000782 0.000000 10 C -0.044460 0.358397 -0.018917 0.003989 -0.000006 0.000000 11 H -0.000175 -0.005048 -0.038543 -0.004109 0.000002 0.000000 12 C 0.355322 -0.037680 -0.062971 0.000438 -0.000074 -0.000001 13 H 0.585740 -0.005022 0.000499 0.000018 0.000000 0.000000 14 H -0.005022 0.587731 0.003999 -0.000159 0.000000 0.000000 15 C 0.000499 0.003999 5.073435 0.353552 0.002053 -0.000065 16 H 0.000018 -0.000159 0.353552 0.541470 0.015131 -0.000001 17 O 0.000000 0.000000 0.002053 0.015131 8.006362 -0.002176 18 O 0.000000 0.000000 -0.000065 -0.000001 -0.002176 8.013582 Mulliken atomic charges: 1 1 C 0.039118 2 C 0.138635 3 C 0.328841 4 C -0.161508 5 C 0.393002 6 H 0.152094 7 C -0.183509 8 H 0.168779 9 C -0.130866 10 C -0.117366 11 H 0.138642 12 C -0.207397 13 H 0.140630 14 H 0.135206 15 C -0.163030 16 H 0.172886 17 O -0.423498 18 O -0.420659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039118 2 C 0.138635 3 C 0.328841 4 C -0.009415 5 C 0.393002 6 H 0.000000 7 C -0.014729 8 H 0.000000 9 C 0.007776 10 C 0.017840 11 H 0.000000 12 C -0.066767 13 H 0.000000 14 H 0.000000 15 C 0.009856 16 H 0.000000 17 O -0.423498 18 O -0.420659 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.227064 2 C 0.046380 3 C 0.669277 4 C 0.210849 5 C 0.625398 6 H 0.019828 7 C -0.238871 8 H 0.045157 9 C -0.022356 10 C 0.057316 11 H 0.019399 12 C -0.097465 13 H 0.026983 14 H 0.015149 15 C -0.035176 16 H 0.067777 17 O -0.576347 18 O -0.606234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.227064 2 C 0.046380 3 C 0.669277 4 C 0.230676 5 C 0.625398 6 H 0.000000 7 C -0.193714 8 H 0.000000 9 C -0.002956 10 C 0.072465 11 H 0.000000 12 C -0.070482 13 H 0.000000 14 H 0.000000 15 C 0.032601 16 H 0.000000 17 O -0.576347 18 O -0.606234 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.9507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3120 Y= 3.2789 Z= 0.0011 Tot= 5.4171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3341 YY= -63.4615 ZZ= -68.0726 XY= -6.6055 XZ= -0.0008 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7113 YY= 4.1612 ZZ= -0.4498 XY= -6.6055 XZ= -0.0008 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.9466 YYY= 14.5477 ZZZ= -0.0073 XYY= 7.7510 XXY= 10.5233 XXZ= 0.0110 XZZ= -12.8700 YZZ= -5.6175 YYZ= 0.0023 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1685.5092 YYYY= -686.1312 ZZZZ= -65.7027 XXXY= -25.2124 XXXZ= -0.1647 YYYX= -23.2369 YYYZ= 0.0143 ZZZX= -0.1630 ZZZY= 0.0356 XXYY= -369.8598 XXZZ= -293.1051 YYZZ= -137.2621 XXYZ= -0.0048 YYXZ= -0.0471 ZZXY= 7.7236 N-N= 6.183661068960D+02 E-N=-2.481904819994D+03 KE= 5.301504255315D+02 Exact polarizability: 166.504 -0.852 114.615 0.024 -0.006 36.260 Approx polarizability: 298.101 14.606 203.501 0.042 -0.003 57.859 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118376 0.000227433 0.000050267 2 6 -0.000074081 -0.000427561 0.000004751 3 6 -0.002028118 -0.000976363 -0.000190528 4 6 -0.001051419 0.000536189 -0.000003731 5 6 -0.002242392 -0.001456903 0.000162572 6 1 -0.000065770 -0.000061824 0.000007690 7 6 0.000909623 0.001055171 -0.000044139 8 1 0.000010170 -0.000105236 -0.000000103 9 6 -0.000204961 -0.000051727 -0.000002650 10 6 -0.000491687 0.000144776 -0.000000505 11 1 0.000029262 -0.000165927 -0.000000480 12 6 0.000485179 -0.000291023 -0.000005011 13 1 -0.000128042 0.000049746 -0.000000523 14 1 0.000169937 0.000097107 0.000001064 15 6 0.000176425 0.000048853 0.000004166 16 1 -0.000131440 0.000037655 0.000000049 17 8 0.001194817 0.000745893 0.000061011 18 8 0.002324123 0.000593741 -0.000043900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324123 RMS 0.000689036 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.108377836 A.U. after 12 cycles Convg = 0.3413D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 106.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15860 -19.15582 -10.28687 -10.28483 -10.23483 Alpha occ. eigenvalues -- -10.22812 -10.21723 -10.21658 -10.21651 -10.21400 Alpha occ. eigenvalues -- -10.21356 -10.21285 -1.06506 -1.03862 -0.88957 Alpha occ. eigenvalues -- -0.83146 -0.77936 -0.75825 -0.70291 -0.64300 Alpha occ. eigenvalues -- -0.61780 -0.60036 -0.53693 -0.52229 -0.50126 Alpha occ. eigenvalues -- -0.47215 -0.45813 -0.44775 -0.44373 -0.44189 Alpha occ. eigenvalues -- -0.43285 -0.41038 -0.39246 -0.37614 -0.37560 Alpha occ. eigenvalues -- -0.36368 -0.32382 -0.29427 -0.27385 -0.25225 Alpha occ. eigenvalues -- -0.24589 Alpha virt. eigenvalues -- -0.11828 -0.04613 -0.01007 0.02395 0.08276 Alpha virt. eigenvalues -- 0.09082 0.09889 0.13667 0.15398 0.16526 Alpha virt. eigenvalues -- 0.18073 0.18409 0.20381 0.22904 0.23968 Alpha virt. eigenvalues -- 0.27952 0.29521 0.30166 0.32314 0.33225 Alpha virt. eigenvalues -- 0.35674 0.43683 0.47472 0.48001 0.48083 Alpha virt. eigenvalues -- 0.51180 0.51787 0.51933 0.53645 0.54544 Alpha virt. eigenvalues -- 0.55332 0.56049 0.58607 0.59308 0.59512 Alpha virt. eigenvalues -- 0.59797 0.60104 0.63560 0.65112 0.65706 Alpha virt. eigenvalues -- 0.66441 0.66945 0.68718 0.72425 0.74152 Alpha virt. eigenvalues -- 0.79827 0.80553 0.82031 0.82773 0.82833 Alpha virt. eigenvalues -- 0.83136 0.85215 0.87217 0.88442 0.89187 Alpha virt. eigenvalues -- 0.91744 0.96048 0.96997 0.97228 0.99011 Alpha virt. eigenvalues -- 1.00234 1.04174 1.05102 1.07006 1.09949 Alpha virt. eigenvalues -- 1.12228 1.15504 1.17822 1.19928 1.20169 Alpha virt. eigenvalues -- 1.22957 1.26579 1.30545 1.34872 1.35923 Alpha virt. eigenvalues -- 1.38610 1.40638 1.42873 1.42923 1.44387 Alpha virt. eigenvalues -- 1.44660 1.46608 1.46793 1.47689 1.57349 Alpha virt. eigenvalues -- 1.64253 1.69953 1.71989 1.74355 1.76092 Alpha virt. eigenvalues -- 1.77688 1.79167 1.79760 1.83282 1.86468 Alpha virt. eigenvalues -- 1.86608 1.88384 1.89544 1.92152 1.94228 Alpha virt. eigenvalues -- 1.96884 1.98564 2.02615 2.02743 2.04415 Alpha virt. eigenvalues -- 2.06638 2.09531 2.12783 2.14033 2.17715 Alpha virt. eigenvalues -- 2.22920 2.25019 2.26664 2.27254 2.27529 Alpha virt. eigenvalues -- 2.31010 2.31984 2.40298 2.45524 2.50377 Alpha virt. eigenvalues -- 2.54228 2.58591 2.60414 2.62483 2.63469 Alpha virt. eigenvalues -- 2.66159 2.69187 2.69899 2.73852 2.79773 Alpha virt. eigenvalues -- 2.82242 2.85025 2.87240 2.95901 2.98698 Alpha virt. eigenvalues -- 3.06487 3.16707 3.30524 3.43675 3.84062 Alpha virt. eigenvalues -- 4.03665 4.05477 4.07396 4.10841 4.19933 Alpha virt. eigenvalues -- 4.20592 4.31926 4.37226 4.44731 4.70604 Alpha virt. eigenvalues -- 4.95721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149335 0.476685 0.189532 -0.041005 -0.066101 0.004917 2 C 0.476685 4.733758 -0.004881 0.381758 -0.026658 -0.041232 3 C 0.189532 -0.004881 4.943561 -0.028479 0.197570 -0.000320 4 C -0.041005 0.381758 -0.028479 5.113817 0.009624 0.351521 5 C -0.066101 -0.026658 0.197570 0.009624 4.729241 0.003322 6 H 0.004917 -0.041232 -0.000320 0.351521 0.003322 0.569659 7 C -0.005299 -0.014645 -0.076813 0.462734 0.325157 -0.035510 8 H -0.000194 0.003258 0.004837 -0.033803 -0.027271 -0.006081 9 C -0.018748 -0.034518 0.006547 -0.000392 -0.000096 0.000003 10 C -0.040587 -0.011419 -0.000446 0.007426 0.000006 0.000203 11 H 0.002996 0.000916 -0.000128 0.000007 0.000001 0.000000 12 C -0.028411 0.490144 0.009389 -0.078242 -0.001111 -0.007677 13 H 0.004224 -0.042319 -0.000134 -0.007474 0.000025 0.006259 14 H 0.000912 0.002807 0.000010 -0.000158 0.000000 -0.000009 15 C 0.462822 -0.056773 -0.056112 0.012822 0.010154 -0.000145 16 H -0.040641 0.004790 -0.008590 -0.000132 0.000606 0.000002 17 O -0.094195 0.003811 0.558829 -0.000231 -0.071819 0.000001 18 O 0.005275 0.000073 -0.060150 0.005072 0.523973 -0.000077 7 8 9 10 11 12 1 C -0.005299 -0.000194 -0.018748 -0.040587 0.002996 -0.028411 2 C -0.014645 0.003258 -0.034518 -0.011419 0.000916 0.490144 3 C -0.076813 0.004837 0.006547 -0.000446 -0.000128 0.009389 4 C 0.462734 -0.033803 -0.000392 0.007426 0.000007 -0.078242 5 C 0.325157 -0.027271 -0.000096 0.000006 0.000001 -0.001111 6 H -0.035510 -0.006081 0.000003 0.000203 0.000000 -0.007677 7 C 5.249284 0.342971 0.000034 -0.000279 -0.000001 0.008454 8 H 0.342971 0.564324 0.000000 0.000002 0.000000 -0.000171 9 C 0.000034 0.000000 4.902644 0.526962 0.363341 -0.023906 10 C -0.000279 0.000002 0.526962 4.876490 -0.038781 0.491700 11 H -0.000001 0.000000 0.363341 -0.038781 0.555697 0.004113 12 C 0.008454 -0.000171 -0.023906 0.491700 0.004113 5.082486 13 H 0.000242 -0.000009 0.004362 -0.041374 -0.000166 0.357475 14 H 0.000003 0.000000 -0.037946 0.361544 -0.004636 -0.035993 15 C -0.001661 0.000017 0.479681 -0.019001 -0.037964 -0.062217 16 H -0.000043 0.000000 -0.039893 0.004029 -0.004030 0.000419 17 O 0.004696 -0.000050 0.000768 -0.000006 0.000002 -0.000072 18 O -0.068044 0.002001 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004224 0.000912 0.462822 -0.040641 -0.094195 0.005275 2 C -0.042319 0.002807 -0.056773 0.004790 0.003811 0.000073 3 C -0.000134 0.000010 -0.056112 -0.008590 0.558829 -0.060150 4 C -0.007474 -0.000158 0.012822 -0.000132 -0.000231 0.005072 5 C 0.000025 0.000000 0.010154 0.000606 -0.071819 0.523973 6 H 0.006259 -0.000009 -0.000145 0.000002 0.000001 -0.000077 7 C 0.000242 0.000003 -0.001661 -0.000043 0.004696 -0.068044 8 H -0.000009 0.000000 0.000017 0.000000 -0.000050 0.002001 9 C 0.004362 -0.037946 0.479681 -0.039893 0.000768 0.000000 10 C -0.041374 0.361544 -0.019001 0.004029 -0.000006 0.000000 11 H -0.000166 -0.004636 -0.037964 -0.004030 0.000002 0.000000 12 C 0.357475 -0.035993 -0.062217 0.000419 -0.000072 -0.000001 13 H 0.573250 -0.004748 0.000493 0.000017 0.000000 0.000000 14 H -0.004748 0.554689 0.003829 -0.000152 0.000000 0.000000 15 C 0.000493 0.003829 5.070535 0.355029 0.001519 -0.000067 16 H 0.000017 -0.000152 0.355029 0.540962 0.014503 -0.000001 17 O 0.000000 0.000000 0.001519 0.014503 8.016783 -0.002161 18 O 0.000000 0.000000 -0.000067 -0.000001 -0.002161 8.039834 Mulliken atomic charges: 1 1 C 0.038482 2 C 0.134445 3 C 0.325779 4 C -0.154863 5 C 0.393377 6 H 0.155165 7 C -0.191278 8 H 0.150169 9 C -0.128842 10 C -0.116468 11 H 0.158631 12 C -0.206381 13 H 0.149875 14 H 0.159847 15 C -0.162960 16 H 0.173127 17 O -0.432378 18 O -0.445727 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038482 2 C 0.134445 3 C 0.325779 4 C 0.000302 5 C 0.393377 6 H 0.000000 7 C -0.041110 8 H 0.000000 9 C 0.029789 10 C 0.043380 11 H 0.000000 12 C -0.056506 13 H 0.000000 14 H 0.000000 15 C 0.010167 16 H 0.000000 17 O -0.432378 18 O -0.445727 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.235920 2 C -0.004011 3 C 0.682823 4 C 0.287065 5 C 0.653122 6 H 0.023062 7 C -0.283535 8 H 0.029416 9 C -0.003246 10 C 0.057614 11 H 0.037428 12 C -0.082614 13 H 0.034052 14 H 0.036929 15 C -0.046095 16 H 0.066899 17 O -0.594586 18 O -0.658402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.235920 2 C -0.004011 3 C 0.682823 4 C 0.310128 5 C 0.653122 6 H 0.000000 7 C -0.254119 8 H 0.000000 9 C 0.034181 10 C 0.094543 11 H 0.000000 12 C -0.048562 13 H 0.000000 14 H 0.000000 15 C 0.020803 16 H 0.000000 17 O -0.594586 18 O -0.658402 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.2453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9178 Y= 3.2713 Z= 0.0013 Tot= 6.7618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4727 YY= -63.4085 ZZ= -68.0381 XY= -6.4298 XZ= -0.0008 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1663 YY= 3.8979 ZZ= -0.7317 XY= -6.4298 XZ= -0.0008 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.5888 YYY= 14.5720 ZZZ= -0.0069 XYY= 11.2975 XXY= 9.6391 XXZ= 0.0141 XZZ= -11.9231 YZZ= -5.6438 YYZ= 0.0029 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.6195 YYYY= -685.9069 ZZZZ= -65.6206 XXXY= -24.1561 XXXZ= -0.1629 YYYX= -21.8443 YYYZ= 0.0146 ZZZX= -0.1628 ZZZY= 0.0357 XXYY= -367.9141 XXZZ= -292.2801 YYZZ= -137.1807 XXYZ= -0.0049 YYXZ= -0.0471 ZZXY= 7.8645 N-N= 6.183661068960D+02 E-N=-2.482036981827D+03 KE= 5.301558331216D+02 Exact polarizability: 167.897 -0.763 114.862 0.025 -0.006 36.248 Approx polarizability: 303.128 15.563 204.492 0.043 -0.002 57.839 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017032 -0.000007853 0.000049870 2 6 0.000437196 0.000189440 0.000005701 3 6 0.002018079 0.000400016 -0.000190111 4 6 0.000835359 -0.000200320 -0.000003933 5 6 0.001393317 0.001266958 0.000162919 6 1 0.000069057 -0.000074687 0.000007690 7 6 -0.000615945 -0.000850001 -0.000044051 8 1 -0.000017441 0.000040169 -0.000000378 9 6 0.000258138 -0.000055642 -0.000002756 10 6 0.000556177 -0.000120536 -0.000000298 11 1 -0.000082889 0.000163320 -0.000000576 12 6 -0.000670446 0.000430493 -0.000005134 13 1 0.000126468 -0.000102420 -0.000000684 14 1 -0.000175498 -0.000101276 0.000001044 15 6 -0.000387728 -0.000120038 0.000004305 16 1 0.000211060 0.000041107 0.000000173 17 8 -0.001052059 -0.000519869 0.000060328 18 8 -0.001885812 -0.000378861 -0.000044107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018079 RMS 0.000567368 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.102047509 A.U. after 11 cycles Convg = 0.6587D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 106.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15616 -19.15347 -10.28456 -10.28258 -10.23658 Alpha occ. eigenvalues -- -10.23128 -10.22206 -10.22148 -10.21836 -10.21641 Alpha occ. eigenvalues -- -10.21537 -10.21527 -1.06211 -1.03568 -0.89234 Alpha occ. eigenvalues -- -0.83372 -0.78217 -0.76081 -0.70387 -0.64541 Alpha occ. eigenvalues -- -0.61984 -0.60234 -0.53843 -0.52428 -0.50310 Alpha occ. eigenvalues -- -0.47444 -0.45975 -0.45012 -0.44228 -0.44153 Alpha occ. eigenvalues -- -0.43115 -0.41195 -0.39358 -0.37956 -0.37385 Alpha occ. eigenvalues -- -0.36637 -0.32585 -0.29117 -0.27665 -0.25432 Alpha occ. eigenvalues -- -0.24320 Alpha virt. eigenvalues -- -0.11745 -0.04843 -0.01184 0.02267 0.07502 Alpha virt. eigenvalues -- 0.08967 0.09455 0.13146 0.14749 0.16192 Alpha virt. eigenvalues -- 0.17723 0.18247 0.20286 0.22940 0.23635 Alpha virt. eigenvalues -- 0.27649 0.29300 0.30045 0.32175 0.33068 Alpha virt. eigenvalues -- 0.35637 0.43539 0.47311 0.47872 0.48005 Alpha virt. eigenvalues -- 0.50951 0.51529 0.51646 0.53338 0.54366 Alpha virt. eigenvalues -- 0.55075 0.55688 0.58385 0.58695 0.59099 Alpha virt. eigenvalues -- 0.59575 0.59916 0.63644 0.64855 0.65956 Alpha virt. eigenvalues -- 0.66189 0.66731 0.68891 0.72682 0.73946 Alpha virt. eigenvalues -- 0.79331 0.80715 0.81467 0.82612 0.82710 Alpha virt. eigenvalues -- 0.83021 0.85073 0.86980 0.88078 0.89114 Alpha virt. eigenvalues -- 0.91387 0.95940 0.96876 0.97705 0.98929 Alpha virt. eigenvalues -- 1.00041 1.03975 1.05576 1.06843 1.10009 Alpha virt. eigenvalues -- 1.12115 1.15337 1.17984 1.19884 1.20082 Alpha virt. eigenvalues -- 1.22671 1.26420 1.30563 1.34813 1.35789 Alpha virt. eigenvalues -- 1.38635 1.40703 1.42750 1.42845 1.44114 Alpha virt. eigenvalues -- 1.44386 1.46279 1.46552 1.47361 1.57298 Alpha virt. eigenvalues -- 1.64282 1.70088 1.72338 1.74447 1.76186 Alpha virt. eigenvalues -- 1.77450 1.79114 1.79781 1.83373 1.86313 Alpha virt. eigenvalues -- 1.86651 1.88152 1.89323 1.92046 1.94032 Alpha virt. eigenvalues -- 1.96786 1.98431 2.02625 2.02824 2.04555 Alpha virt. eigenvalues -- 2.06499 2.09352 2.12494 2.13886 2.17441 Alpha virt. eigenvalues -- 2.22747 2.24885 2.26431 2.27094 2.27313 Alpha virt. eigenvalues -- 2.31089 2.31743 2.40208 2.45519 2.50571 Alpha virt. eigenvalues -- 2.54184 2.58408 2.60166 2.62322 2.63271 Alpha virt. eigenvalues -- 2.66034 2.69328 2.69726 2.73663 2.79641 Alpha virt. eigenvalues -- 2.82094 2.84852 2.87155 2.96105 2.98835 Alpha virt. eigenvalues -- 3.06649 3.16740 3.30421 3.43433 3.84413 Alpha virt. eigenvalues -- 4.03490 4.05508 4.06986 4.10541 4.19908 Alpha virt. eigenvalues -- 4.20485 4.31794 4.37029 4.44549 4.70408 Alpha virt. eigenvalues -- 4.95959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156778 0.476297 0.182928 -0.040987 -0.067924 0.005068 2 C 0.476297 4.730276 -0.004344 0.381503 -0.026478 -0.042759 3 C 0.182928 -0.004344 4.947948 -0.028043 0.196335 -0.000344 4 C -0.040987 0.381503 -0.028043 5.121323 0.009721 0.349640 5 C -0.067924 -0.026478 0.196335 0.009721 4.734930 0.003334 6 H 0.005068 -0.042759 -0.000344 0.349640 0.003334 0.585764 7 C -0.004829 -0.013930 -0.078903 0.462506 0.319301 -0.036117 8 H -0.000205 0.003278 0.004847 -0.034902 -0.025487 -0.006252 9 C -0.019285 -0.034554 0.006564 -0.000388 -0.000093 0.000004 10 C -0.040458 -0.011051 -0.000399 0.007485 0.000003 0.000197 11 H 0.002931 0.000938 -0.000128 0.000008 0.000002 0.000000 12 C -0.028985 0.490296 0.009375 -0.079360 -0.001140 -0.008136 13 H 0.004475 -0.042323 -0.000137 -0.008044 0.000027 0.006626 14 H 0.000913 0.002934 0.000010 -0.000163 0.000000 -0.000009 15 C 0.463276 -0.056395 -0.055256 0.012792 0.010157 -0.000153 16 H -0.039325 0.004637 -0.008116 -0.000130 0.000607 0.000002 17 O -0.094088 0.003745 0.559960 -0.000221 -0.071897 0.000001 18 O 0.005245 0.000074 -0.060229 0.005065 0.524658 -0.000079 7 8 9 10 11 12 1 C -0.004829 -0.000205 -0.019285 -0.040458 0.002931 -0.028985 2 C -0.013930 0.003278 -0.034554 -0.011051 0.000938 0.490296 3 C -0.078903 0.004847 0.006564 -0.000399 -0.000128 0.009375 4 C 0.462506 -0.034902 -0.000388 0.007485 0.000008 -0.079360 5 C 0.319301 -0.025487 -0.000093 0.000003 0.000002 -0.001140 6 H -0.036117 -0.006252 0.000004 0.000197 0.000000 -0.008136 7 C 5.252715 0.342189 0.000032 -0.000270 -0.000001 0.008515 8 H 0.342189 0.563282 0.000000 0.000002 0.000000 -0.000172 9 C 0.000032 0.000000 4.903432 0.527388 0.362953 -0.023488 10 C -0.000270 0.000002 0.527388 4.881807 -0.040239 0.492221 11 H -0.000001 0.000000 0.362953 -0.040239 0.558586 0.004113 12 C 0.008515 -0.000172 -0.023488 0.492221 0.004113 5.089883 13 H 0.000223 -0.000009 0.004482 -0.044022 -0.000170 0.354811 14 H 0.000003 0.000000 -0.038957 0.359815 -0.004793 -0.038179 15 C -0.001657 0.000018 0.479781 -0.019343 -0.036746 -0.062447 16 H -0.000043 0.000000 -0.039004 0.003922 -0.003921 0.000457 17 O 0.004692 -0.000050 0.000774 -0.000006 0.000002 -0.000071 18 O -0.067474 0.002094 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004475 0.000913 0.463276 -0.039325 -0.094088 0.005245 2 C -0.042323 0.002934 -0.056395 0.004637 0.003745 0.000074 3 C -0.000137 0.000010 -0.055256 -0.008116 0.559960 -0.060229 4 C -0.008044 -0.000163 0.012792 -0.000130 -0.000221 0.005065 5 C 0.000027 0.000000 0.010157 0.000607 -0.071897 0.524658 6 H 0.006626 -0.000009 -0.000153 0.000002 0.000001 -0.000079 7 C 0.000223 0.000003 -0.001657 -0.000043 0.004692 -0.067474 8 H -0.000009 0.000000 0.000018 0.000000 -0.000050 0.002094 9 C 0.004482 -0.038957 0.479781 -0.039004 0.000774 0.000000 10 C -0.044022 0.359815 -0.019343 0.003922 -0.000006 0.000000 11 H -0.000170 -0.004793 -0.036746 -0.003921 0.000002 0.000000 12 C 0.354811 -0.038179 -0.062447 0.000457 -0.000071 -0.000001 13 H 0.593614 -0.005035 0.000470 0.000018 0.000000 0.000000 14 H -0.005035 0.575364 0.003949 -0.000154 0.000000 0.000000 15 C 0.000470 0.003949 5.066417 0.355479 0.001958 -0.000066 16 H 0.000018 -0.000154 0.355479 0.528275 0.014364 -0.000001 17 O 0.000000 0.000000 0.001958 0.014364 8.001758 -0.002180 18 O 0.000000 0.000000 -0.000066 -0.000001 -0.002180 8.023958 Mulliken atomic charges: 1 1 C 0.038173 2 C 0.137855 3 C 0.327931 4 C -0.157805 5 C 0.393945 6 H 0.143213 7 C -0.186952 8 H 0.151366 9 C -0.129640 10 C -0.117051 11 H 0.156467 12 C -0.207693 13 H 0.134994 14 H 0.144303 15 C -0.162233 16 H 0.182933 17 O -0.418742 18 O -0.431064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038173 2 C 0.137855 3 C 0.327931 4 C -0.014591 5 C 0.393945 6 H 0.000000 7 C -0.035585 8 H 0.000000 9 C 0.026827 10 C 0.027252 11 H 0.000000 12 C -0.072699 13 H 0.000000 14 H 0.000000 15 C 0.020699 16 H 0.000000 17 O -0.418742 18 O -0.431064 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.223229 2 C 0.005229 3 C 0.668619 4 C 0.259082 5 C 0.634097 6 H 0.013301 7 C -0.261600 8 H 0.030002 9 C -0.006600 10 C 0.049717 11 H 0.035143 12 C -0.082038 13 H 0.022522 14 H 0.023243 15 C -0.043382 16 H 0.074241 17 O -0.571168 18 O -0.627179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.223229 2 C 0.005229 3 C 0.668619 4 C 0.272383 5 C 0.634097 6 H 0.000000 7 C -0.231599 8 H 0.000000 9 C 0.028543 10 C 0.072960 11 H 0.000000 12 C -0.059516 13 H 0.000000 14 H 0.000000 15 C 0.030859 16 H 0.000000 17 O -0.571168 18 O -0.627179 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.6795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1173 Y= 2.7235 Z= 0.0012 Tot= 5.7969 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8572 YY= -63.5799 ZZ= -68.0662 XY= -6.7290 XZ= -0.0008 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3561 YY= 3.9212 ZZ= -0.5651 XY= -6.7290 XZ= -0.0008 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.8217 YYY= 10.7902 ZZZ= -0.0070 XYY= 9.7435 XXY= 7.6954 XXZ= 0.0127 XZZ= -12.3800 YZZ= -5.9265 YYZ= 0.0028 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1674.3605 YYYY= -688.5717 ZZZZ= -65.6877 XXXY= -27.4592 XXXZ= -0.1633 YYYX= -23.3123 YYYZ= 0.0145 ZZZX= -0.1628 ZZZY= 0.0356 XXYY= -369.1996 XXZZ= -292.6845 YYZZ= -137.3157 XXYZ= -0.0051 YYXZ= -0.0470 ZZXY= 7.6322 N-N= 6.183661068960D+02 E-N=-2.481938615078D+03 KE= 5.301517445264D+02 Exact polarizability: 167.108 -0.922 114.931 0.024 -0.006 36.258 Approx polarizability: 300.009 14.540 204.434 0.042 -0.003 57.859 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384829 0.000327128 0.000050292 2 6 0.000232896 0.000089267 0.000005064 3 6 -0.000571577 -0.001648732 -0.000190935 4 6 -0.000137862 -0.000450731 -0.000003688 5 6 -0.000818230 -0.001420694 0.000162887 6 1 0.000129616 0.000096056 0.000007616 7 6 0.000347190 0.000575322 -0.000044018 8 1 -0.000126849 -0.000012043 -0.000000250 9 6 0.000355221 0.000039778 -0.000002663 10 6 -0.000066924 0.000078431 -0.000000424 11 1 -0.000177355 0.000001578 -0.000000541 12 6 -0.000080933 -0.000244444 -0.000004906 13 1 0.000004314 0.000157691 -0.000000683 14 1 0.000051646 -0.000110584 0.000001045 15 6 -0.000457172 -0.000199472 0.000004106 16 1 0.000123366 0.000023419 0.000000098 17 8 0.000335792 0.001718485 0.000061157 18 8 0.000472031 0.000979547 -0.000044158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718485 RMS 0.000464045 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.106917001 A.U. after 11 cycles Convg = 0.6515D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.10054115D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 105.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15948 -19.15252 -10.28736 -10.28143 -10.23021 Alpha occ. eigenvalues -- -10.22952 -10.22108 -10.21881 -10.21876 -10.21828 Alpha occ. eigenvalues -- -10.21778 -10.20952 -1.06414 -1.03667 -0.89128 Alpha occ. eigenvalues -- -0.83107 -0.78185 -0.75895 -0.70270 -0.64409 Alpha occ. eigenvalues -- -0.61888 -0.60070 -0.53820 -0.52276 -0.50059 Alpha occ. eigenvalues -- -0.47323 -0.45969 -0.44796 -0.44390 -0.44295 Alpha occ. eigenvalues -- -0.43037 -0.40924 -0.39296 -0.37911 -0.37496 Alpha occ. eigenvalues -- -0.36588 -0.32367 -0.29293 -0.27700 -0.25215 Alpha occ. eigenvalues -- -0.24418 Alpha virt. eigenvalues -- -0.11726 -0.04775 -0.01130 0.02429 0.08024 Alpha virt. eigenvalues -- 0.09050 0.10057 0.13538 0.15127 0.16261 Alpha virt. eigenvalues -- 0.17876 0.18315 0.20425 0.23004 0.23819 Alpha virt. eigenvalues -- 0.27671 0.29517 0.30220 0.32117 0.33091 Alpha virt. eigenvalues -- 0.35698 0.43772 0.47428 0.48052 0.48246 Alpha virt. eigenvalues -- 0.51204 0.51683 0.51724 0.53434 0.54508 Alpha virt. eigenvalues -- 0.55074 0.56008 0.58535 0.58814 0.59042 Alpha virt. eigenvalues -- 0.59869 0.60055 0.63554 0.64957 0.65928 Alpha virt. eigenvalues -- 0.66350 0.66886 0.68766 0.72647 0.74037 Alpha virt. eigenvalues -- 0.79818 0.80442 0.81376 0.82602 0.82791 Alpha virt. eigenvalues -- 0.83379 0.85714 0.87024 0.88141 0.89390 Alpha virt. eigenvalues -- 0.91468 0.96169 0.96982 0.97438 0.98913 Alpha virt. eigenvalues -- 1.00191 1.03959 1.05251 1.07087 1.09984 Alpha virt. eigenvalues -- 1.12158 1.15462 1.17646 1.19894 1.20235 Alpha virt. eigenvalues -- 1.22711 1.26687 1.30409 1.34923 1.35853 Alpha virt. eigenvalues -- 1.38577 1.40806 1.42887 1.42967 1.44168 Alpha virt. eigenvalues -- 1.44640 1.46392 1.46580 1.47359 1.57393 Alpha virt. eigenvalues -- 1.64339 1.70165 1.72117 1.74301 1.76101 Alpha virt. eigenvalues -- 1.77480 1.79094 1.79930 1.83530 1.86437 Alpha virt. eigenvalues -- 1.86653 1.88223 1.89342 1.92148 1.94222 Alpha virt. eigenvalues -- 1.96823 1.98455 2.02721 2.02796 2.04525 Alpha virt. eigenvalues -- 2.06650 2.09433 2.12546 2.14028 2.17451 Alpha virt. eigenvalues -- 2.22795 2.24934 2.26502 2.27321 2.27350 Alpha virt. eigenvalues -- 2.31121 2.31910 2.40395 2.45371 2.50474 Alpha virt. eigenvalues -- 2.54359 2.58449 2.60149 2.62401 2.63555 Alpha virt. eigenvalues -- 2.66054 2.69183 2.69757 2.73793 2.79700 Alpha virt. eigenvalues -- 2.82188 2.84819 2.87293 2.95841 2.98917 Alpha virt. eigenvalues -- 3.06596 3.16734 3.30586 3.43467 3.84237 Alpha virt. eigenvalues -- 4.03689 4.05664 4.06990 4.10584 4.19917 Alpha virt. eigenvalues -- 4.20700 4.31880 4.37052 4.44739 4.70452 Alpha virt. eigenvalues -- 4.95850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147742 0.477691 0.189042 -0.040516 -0.064464 0.004740 2 C 0.477691 4.732219 -0.005037 0.380525 -0.027074 -0.042307 3 C 0.189042 -0.005037 4.944780 -0.027599 0.198045 -0.000299 4 C -0.040516 0.380525 -0.027599 5.113319 0.009292 0.353608 5 C -0.064464 -0.027074 0.198045 0.009292 4.728910 0.003242 6 H 0.004740 -0.042307 -0.000299 0.353608 0.003242 0.557194 7 C -0.005305 -0.013762 -0.078631 0.462876 0.324683 -0.033021 8 H -0.000141 0.003133 0.004621 -0.032138 -0.026425 -0.005718 9 C -0.019342 -0.034307 0.006509 -0.000315 -0.000094 0.000001 10 C -0.040579 -0.011273 -0.000428 0.007379 0.000007 0.000225 11 H 0.003089 0.000927 -0.000133 0.000008 0.000002 0.000000 12 C -0.028260 0.490527 0.009429 -0.078331 -0.001136 -0.007391 13 H 0.004182 -0.040216 -0.000134 -0.007169 0.000025 0.006030 14 H 0.000933 0.002789 0.000010 -0.000161 0.000000 -0.000009 15 C 0.461020 -0.057946 -0.056318 0.012900 0.010356 -0.000141 16 H -0.040280 0.005013 -0.008946 -0.000134 0.000617 0.000002 17 O -0.094196 0.003818 0.558212 -0.000246 -0.071992 0.000001 18 O 0.005216 0.000073 -0.059847 0.005091 0.523516 -0.000075 7 8 9 10 11 12 1 C -0.005305 -0.000141 -0.019342 -0.040579 0.003089 -0.028260 2 C -0.013762 0.003133 -0.034307 -0.011273 0.000927 0.490527 3 C -0.078631 0.004621 0.006509 -0.000428 -0.000133 0.009429 4 C 0.462876 -0.032138 -0.000315 0.007379 0.000008 -0.078331 5 C 0.324683 -0.026425 -0.000094 0.000007 0.000002 -0.001136 6 H -0.033021 -0.005718 0.000001 0.000225 0.000000 -0.007391 7 C 5.240720 0.346379 0.000033 -0.000284 -0.000001 0.008472 8 H 0.346379 0.541216 0.000000 0.000002 0.000000 -0.000164 9 C 0.000033 0.000000 4.909716 0.527302 0.361385 -0.024133 10 C -0.000284 0.000002 0.527302 4.879181 -0.040585 0.491868 11 H -0.000001 0.000000 0.361385 -0.040585 0.579309 0.004238 12 C 0.008472 -0.000164 -0.024133 0.491868 0.004238 5.081042 13 H 0.000237 -0.000009 0.004298 -0.041813 -0.000170 0.357825 14 H 0.000003 0.000000 -0.040028 0.360392 -0.004883 -0.035492 15 C -0.001789 0.000017 0.480324 -0.018565 -0.039807 -0.062764 16 H -0.000045 0.000000 -0.042032 0.004100 -0.004225 0.000397 17 O 0.004729 -0.000047 0.000775 -0.000005 0.000002 -0.000075 18 O -0.067401 0.001663 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004182 0.000933 0.461020 -0.040280 -0.094196 0.005216 2 C -0.040216 0.002789 -0.057946 0.005013 0.003818 0.000073 3 C -0.000134 0.000010 -0.056318 -0.008946 0.558212 -0.059847 4 C -0.007169 -0.000161 0.012900 -0.000134 -0.000246 0.005091 5 C 0.000025 0.000000 0.010356 0.000617 -0.071992 0.523516 6 H 0.006030 -0.000009 -0.000141 0.000002 0.000001 -0.000075 7 C 0.000237 0.000003 -0.001789 -0.000045 0.004729 -0.067401 8 H -0.000009 0.000000 0.000017 0.000000 -0.000047 0.001663 9 C 0.004298 -0.040028 0.480324 -0.042032 0.000775 0.000000 10 C -0.041813 0.360392 -0.018565 0.004100 -0.000005 0.000000 11 H -0.000170 -0.004883 -0.039807 -0.004225 0.000002 0.000000 12 C 0.357825 -0.035492 -0.062764 0.000397 -0.000075 -0.000001 13 H 0.565748 -0.004734 0.000521 0.000018 0.000000 0.000000 14 H -0.004734 0.566538 0.003875 -0.000157 0.000000 0.000000 15 C 0.000521 0.003875 5.077566 0.352916 0.001608 -0.000066 16 H 0.000018 -0.000157 0.352916 0.554585 0.015270 -0.000001 17 O 0.000000 0.000000 0.001608 0.015270 8.021350 -0.002157 18 O 0.000000 0.000000 -0.000066 -0.000001 -0.002157 8.029293 Mulliken atomic charges: 1 1 C 0.039428 2 C 0.135209 3 C 0.326723 4 C -0.158391 5 C 0.392492 6 H 0.163918 7 C -0.187890 8 H 0.167612 9 C -0.130092 10 C -0.116923 11 H 0.140845 12 C -0.206054 13 H 0.155360 14 H 0.150924 15 C -0.163707 16 H 0.162901 17 O -0.437049 18 O -0.435305 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039428 2 C 0.135209 3 C 0.326723 4 C 0.005527 5 C 0.392492 6 H 0.000000 7 C -0.020278 8 H 0.000000 9 C 0.010752 10 C 0.034001 11 H 0.000000 12 C -0.050694 13 H 0.000000 14 H 0.000000 15 C -0.000806 16 H 0.000000 17 O -0.437049 18 O -0.435305 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.239553 2 C 0.037761 3 C 0.683696 4 C 0.239025 5 C 0.644448 6 H 0.029475 7 C -0.261347 8 H 0.044553 9 C -0.018985 10 C 0.065023 11 H 0.021702 12 C -0.098511 13 H 0.038413 14 H 0.028940 15 C -0.038159 16 H 0.060330 17 O -0.599562 18 O -0.637247 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239553 2 C 0.037761 3 C 0.683696 4 C 0.268500 5 C 0.644448 6 H 0.000000 7 C -0.216794 8 H 0.000000 9 C 0.002716 10 C 0.093963 11 H 0.000000 12 C -0.060098 13 H 0.000000 14 H 0.000000 15 C 0.022171 16 H 0.000000 17 O -0.599562 18 O -0.637247 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.5160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1097 Y= 3.8255 Z= 0.0012 Tot= 6.3831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9431 YY= -63.2961 ZZ= -68.0443 XY= -6.3049 XZ= -0.0009 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5152 YY= 4.1317 ZZ= -0.6165 XY= -6.3049 XZ= -0.0009 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.7260 YYY= 18.3165 ZZZ= -0.0072 XYY= 9.2938 XXY= 12.4618 XXZ= 0.0124 XZZ= -12.4154 YZZ= -5.3352 YYZ= 0.0023 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1675.5448 YYYY= -683.5589 ZZZZ= -65.6353 XXXY= -21.9088 XXXZ= -0.1643 YYYX= -21.7636 YYYZ= 0.0145 ZZZX= -0.1630 ZZZY= 0.0358 XXYY= -368.5818 XXZZ= -292.6958 YYZZ= -137.1304 XXYZ= -0.0045 YYXZ= -0.0472 ZZXY= 7.9567 N-N= 6.183661068960D+02 E-N=-2.482002560653D+03 KE= 5.301544594607D+02 Exact polarizability: 167.197 -0.676 114.526 0.024 -0.006 36.250 Approx polarizability: 300.905 15.650 203.491 0.042 -0.002 57.839 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260776 -0.000070951 0.000049867 2 6 0.000207651 -0.000408114 0.000005395 3 6 0.000559546 0.001060067 -0.000189711 4 6 -0.000232978 0.000804052 -0.000004013 5 6 -0.000099647 0.001184529 0.000162603 6 1 -0.000126266 -0.000199844 0.000007774 7 6 0.000035447 -0.000298228 -0.000044164 8 1 0.000132214 -0.000047602 -0.000000229 9 6 -0.000346570 -0.000165850 -0.000002736 10 6 0.000112909 -0.000018377 -0.000000383 11 1 0.000104858 -0.000006559 -0.000000518 12 6 -0.000102527 0.000356991 -0.000005241 13 1 -0.000006355 -0.000184689 -0.000000523 14 1 -0.000100608 0.000100682 0.000001060 15 6 0.000282342 0.000119338 0.000004363 16 1 -0.000044009 0.000026933 0.000000125 17 8 -0.000184170 -0.001501623 0.000060182 18 8 0.000068939 -0.000750754 -0.000043849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501623 RMS 0.000369926 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.104341270 A.U. after 8 cycles Convg = 0.8858D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 106.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15780 -19.15300 -10.28595 -10.28201 -10.23337 Alpha occ. eigenvalues -- -10.23040 -10.22142 -10.22025 -10.21853 -10.21730 Alpha occ. eigenvalues -- -10.21664 -10.21239 -1.06307 -1.03622 -0.89178 Alpha occ. eigenvalues -- -0.83237 -0.78200 -0.75988 -0.70326 -0.64473 Alpha occ. eigenvalues -- -0.61934 -0.60151 -0.53828 -0.52348 -0.50180 Alpha occ. eigenvalues -- -0.47382 -0.45966 -0.44903 -0.44274 -0.44252 Alpha occ. eigenvalues -- -0.43082 -0.41064 -0.39325 -0.37936 -0.37441 Alpha occ. eigenvalues -- -0.36619 -0.32475 -0.29203 -0.27682 -0.25325 Alpha occ. eigenvalues -- -0.24371 Alpha virt. eigenvalues -- -0.11732 -0.04809 -0.01157 0.02349 0.07832 Alpha virt. eigenvalues -- 0.09007 0.09733 0.13357 0.14927 0.16345 Alpha virt. eigenvalues -- 0.17653 0.18280 0.20361 0.22972 0.23729 Alpha virt. eigenvalues -- 0.27659 0.29407 0.30130 0.32145 0.33077 Alpha virt. eigenvalues -- 0.35667 0.43655 0.47364 0.47940 0.48160 Alpha virt. eigenvalues -- 0.51086 0.51597 0.51685 0.53393 0.54434 Alpha virt. eigenvalues -- 0.55079 0.55853 0.58442 0.58788 0.59089 Alpha virt. eigenvalues -- 0.59666 0.60004 0.63599 0.64905 0.65941 Alpha virt. eigenvalues -- 0.66279 0.66805 0.68827 0.72661 0.73989 Alpha virt. eigenvalues -- 0.79654 0.80511 0.81438 0.82744 0.82811 Alpha virt. eigenvalues -- 0.82998 0.85397 0.86995 0.88099 0.89250 Alpha virt. eigenvalues -- 0.91428 0.96073 0.96911 0.97575 0.98921 Alpha virt. eigenvalues -- 1.00115 1.03968 1.05411 1.06964 1.09997 Alpha virt. eigenvalues -- 1.12137 1.15403 1.17815 1.19886 1.20159 Alpha virt. eigenvalues -- 1.22693 1.26555 1.30487 1.34866 1.35823 Alpha virt. eigenvalues -- 1.38609 1.40757 1.42819 1.42910 1.44138 Alpha virt. eigenvalues -- 1.44516 1.46331 1.46565 1.47359 1.57346 Alpha virt. eigenvalues -- 1.64312 1.70127 1.72230 1.74374 1.76147 Alpha virt. eigenvalues -- 1.77466 1.79106 1.79853 1.83452 1.86376 Alpha virt. eigenvalues -- 1.86652 1.88190 1.89333 1.92099 1.94125 Alpha virt. eigenvalues -- 1.96808 1.98440 2.02711 2.02773 2.04541 Alpha virt. eigenvalues -- 2.06574 2.09391 2.12520 2.13958 2.17447 Alpha virt. eigenvalues -- 2.22771 2.24910 2.26468 2.27223 2.27318 Alpha virt. eigenvalues -- 2.31106 2.31827 2.40300 2.45446 2.50524 Alpha virt. eigenvalues -- 2.54271 2.58429 2.60159 2.62362 2.63415 Alpha virt. eigenvalues -- 2.66044 2.69255 2.69742 2.73729 2.79672 Alpha virt. eigenvalues -- 2.82142 2.84836 2.87225 2.95974 2.98876 Alpha virt. eigenvalues -- 3.06621 3.16737 3.30504 3.43451 3.84326 Alpha virt. eigenvalues -- 4.03597 4.05582 4.06991 4.10562 4.19913 Alpha virt. eigenvalues -- 4.20592 4.31838 4.37041 4.44644 4.70430 Alpha virt. eigenvalues -- 4.95905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152249 0.477018 0.185934 -0.040743 -0.066183 0.004900 2 C 0.477018 4.731225 -0.004681 0.381008 -0.026790 -0.042545 3 C 0.185934 -0.004681 4.946402 -0.027825 0.197187 -0.000321 4 C -0.040743 0.381008 -0.027825 5.117264 0.009537 0.351752 5 C -0.066183 -0.026790 0.197187 0.009537 4.731946 0.003287 6 H 0.004900 -0.042545 -0.000321 0.351752 0.003287 0.571254 7 C -0.005075 -0.013824 -0.078756 0.462634 0.322007 -0.034542 8 H -0.000172 0.003204 0.004732 -0.033500 -0.025974 -0.005978 9 C -0.019319 -0.034426 0.006537 -0.000352 -0.000094 0.000003 10 C -0.040518 -0.011167 -0.000414 0.007432 0.000005 0.000211 11 H 0.003009 0.000933 -0.000131 0.000008 0.000002 0.000000 12 C -0.028621 0.490430 0.009403 -0.078863 -0.001138 -0.007752 13 H 0.004326 -0.041261 -0.000136 -0.007593 0.000026 0.006321 14 H 0.000923 0.002861 0.000010 -0.000162 0.000000 -0.000009 15 C 0.462185 -0.057181 -0.055782 0.012848 0.010258 -0.000147 16 H -0.039809 0.004821 -0.008517 -0.000132 0.000612 0.000002 17 O -0.094148 0.003783 0.559082 -0.000234 -0.071950 0.000001 18 O 0.005232 0.000073 -0.060028 0.005080 0.524030 -0.000077 7 8 9 10 11 12 1 C -0.005075 -0.000172 -0.019319 -0.040518 0.003009 -0.028621 2 C -0.013824 0.003204 -0.034426 -0.011167 0.000933 0.490430 3 C -0.078756 0.004732 0.006537 -0.000414 -0.000131 0.009403 4 C 0.462634 -0.033500 -0.000352 0.007432 0.000008 -0.078863 5 C 0.322007 -0.025974 -0.000094 0.000005 0.000002 -0.001138 6 H -0.034542 -0.005978 0.000003 0.000211 0.000000 -0.007752 7 C 5.246650 0.344389 0.000032 -0.000277 -0.000001 0.008494 8 H 0.344389 0.552091 0.000000 0.000002 0.000000 -0.000168 9 C 0.000032 0.000000 4.906494 0.527405 0.362225 -0.023806 10 C -0.000277 0.000002 0.527405 4.880431 -0.040418 0.492045 11 H -0.000001 0.000000 0.362225 -0.040418 0.568843 0.004175 12 C 0.008494 -0.000168 -0.023806 0.492045 0.004175 5.085393 13 H 0.000230 -0.000009 0.004389 -0.042903 -0.000170 0.356426 14 H 0.000003 0.000000 -0.039500 0.360113 -0.004837 -0.036828 15 C -0.001724 0.000017 0.480038 -0.018950 -0.038256 -0.062609 16 H -0.000044 0.000000 -0.040493 0.004009 -0.004070 0.000428 17 O 0.004711 -0.000048 0.000775 -0.000006 0.000002 -0.000073 18 O -0.067439 0.001875 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004326 0.000923 0.462185 -0.039809 -0.094148 0.005232 2 C -0.041261 0.002861 -0.057181 0.004821 0.003783 0.000073 3 C -0.000136 0.000010 -0.055782 -0.008517 0.559082 -0.060028 4 C -0.007593 -0.000162 0.012848 -0.000132 -0.000234 0.005080 5 C 0.000026 0.000000 0.010258 0.000612 -0.071950 0.524030 6 H 0.006321 -0.000009 -0.000147 0.000002 0.000001 -0.000077 7 C 0.000230 0.000003 -0.001724 -0.000044 0.004711 -0.067439 8 H -0.000009 0.000000 0.000017 0.000000 -0.000048 0.001875 9 C 0.004389 -0.039500 0.480038 -0.040493 0.000775 0.000000 10 C -0.042903 0.360113 -0.018950 0.004009 -0.000006 0.000000 11 H -0.000170 -0.004837 -0.038256 -0.004070 0.000002 0.000000 12 C 0.356426 -0.036828 -0.062609 0.000428 -0.000073 -0.000001 13 H 0.579480 -0.004882 0.000496 0.000018 0.000000 0.000000 14 H -0.004882 0.570940 0.003912 -0.000155 0.000000 0.000000 15 C 0.000496 0.003912 5.071908 0.354298 0.001786 -0.000066 16 H 0.000018 -0.000155 0.354298 0.541234 0.014812 -0.000001 17 O 0.000000 0.000000 0.001786 0.014812 8.011570 -0.002169 18 O 0.000000 0.000000 -0.000066 -0.000001 -0.002169 8.026672 Mulliken atomic charges: 1 1 C 0.038811 2 C 0.136520 3 C 0.327304 4 C -0.158157 5 C 0.393233 6 H 0.153638 7 C -0.187469 8 H 0.159541 9 C -0.129908 10 C -0.116999 11 H 0.148687 12 C -0.206936 13 H 0.145243 14 H 0.147613 15 C -0.163033 16 H 0.172985 17 O -0.427894 18 O -0.433181 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038811 2 C 0.136520 3 C 0.327304 4 C -0.004518 5 C 0.393233 6 H 0.000000 7 C -0.027928 8 H 0.000000 9 C 0.018780 10 C 0.030613 11 H 0.000000 12 C -0.061693 13 H 0.000000 14 H 0.000000 15 C 0.009952 16 H 0.000000 17 O -0.427894 18 O -0.433181 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.231454 2 C 0.021491 3 C 0.676232 4 C 0.248984 5 C 0.639305 6 H 0.021433 7 C -0.261482 8 H 0.037323 9 C -0.012844 10 C 0.057398 11 H 0.028441 12 C -0.090345 13 H 0.030507 14 H 0.026085 15 C -0.040784 16 H 0.067320 17 O -0.585413 18 O -0.632199 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231454 2 C 0.021491 3 C 0.676232 4 C 0.270417 5 C 0.639305 6 H 0.000000 7 C -0.224159 8 H 0.000000 9 C 0.015597 10 C 0.083484 11 H 0.000000 12 C -0.059837 13 H 0.000000 14 H 0.000000 15 C 0.026535 16 H 0.000000 17 O -0.585413 18 O -0.632199 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.5943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1131 Y= 3.2750 Z= -0.1730 Tot= 6.0745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8993 YY= -63.4340 ZZ= -68.0553 XY= -6.5174 XZ= -0.0296 YZ= -0.0178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4364 YY= 4.0289 ZZ= -0.5924 XY= -6.5174 XZ= -0.0296 YZ= -0.0178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.7706 YYY= 14.5604 ZZZ= -0.2120 XYY= 9.5210 XXY= 10.0813 XXZ= -0.7577 XZZ= -12.3983 YZZ= -5.6305 YYZ= -0.3563 XYZ= 0.0259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1674.9364 YYYY= -686.0059 ZZZZ= -65.6617 XXXY= -24.6922 XXXZ= -0.5653 YYYX= -22.5432 YYYZ= -0.0770 ZZZX= -0.2083 ZZZY= 0.0126 XXYY= -368.8719 XXZZ= -292.6901 YYZZ= -137.2211 XXYZ= -0.0125 YYXZ= -0.0682 ZZXY= 7.7942 N-N= 6.183661068960D+02 E-N=-2.481970919484D+03 KE= 5.301530639721D+02 Exact polarizability: 167.134 -0.793 114.720 0.030 -0.001 36.254 Approx polarizability: 300.399 15.108 203.943 0.076 0.026 57.849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069835 0.000135575 0.000095549 2 6 0.000232667 -0.000171205 -0.000109084 3 6 -0.000012844 -0.000307371 -0.000646070 4 6 -0.000195522 0.000185127 0.000155358 5 6 -0.000462577 -0.000122966 -0.000341406 6 1 -0.000001574 -0.000068427 -0.000194309 7 6 0.000196162 0.000143786 0.000238431 8 1 0.000008574 -0.000039338 -0.000243262 9 6 0.000007441 -0.000055034 0.000198521 10 6 0.000023679 0.000017524 0.000149418 11 1 -0.000040860 0.000005784 -0.000221846 12 6 -0.000102530 0.000059633 0.000229711 13 1 -0.000003827 -0.000028581 -0.000217458 14 1 -0.000025221 -0.000006959 -0.000213830 15 6 -0.000089757 -0.000038573 0.000112680 16 1 0.000041191 0.000039777 -0.000208514 17 8 0.000079962 0.000132465 0.000645921 18 8 0.000275202 0.000118786 0.000570191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646070 RMS 0.000215355 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3661068960 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 618.3661068960 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -535.104343030 A.U. after 8 cycles Convg = 0.7877D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 106.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15780 -19.15300 -10.28595 -10.28201 -10.23337 Alpha occ. eigenvalues -- -10.23040 -10.22142 -10.22025 -10.21853 -10.21730 Alpha occ. eigenvalues -- -10.21664 -10.21239 -1.06307 -1.03622 -0.89178 Alpha occ. eigenvalues -- -0.83237 -0.78200 -0.75988 -0.70326 -0.64473 Alpha occ. eigenvalues -- -0.61934 -0.60151 -0.53828 -0.52348 -0.50180 Alpha occ. eigenvalues -- -0.47382 -0.45966 -0.44903 -0.44275 -0.44252 Alpha occ. eigenvalues -- -0.43082 -0.41064 -0.39325 -0.37936 -0.37441 Alpha occ. eigenvalues -- -0.36618 -0.32475 -0.29203 -0.27682 -0.25325 Alpha occ. eigenvalues -- -0.24371 Alpha virt. eigenvalues -- -0.11733 -0.04809 -0.01157 0.02349 0.07832 Alpha virt. eigenvalues -- 0.09007 0.09733 0.13357 0.14927 0.16345 Alpha virt. eigenvalues -- 0.17653 0.18280 0.20361 0.22972 0.23729 Alpha virt. eigenvalues -- 0.27659 0.29407 0.30130 0.32145 0.33077 Alpha virt. eigenvalues -- 0.35667 0.43655 0.47363 0.47944 0.48157 Alpha virt. eigenvalues -- 0.51086 0.51597 0.51685 0.53393 0.54434 Alpha virt. eigenvalues -- 0.55079 0.55852 0.58442 0.58788 0.59089 Alpha virt. eigenvalues -- 0.59666 0.60004 0.63599 0.64905 0.65940 Alpha virt. eigenvalues -- 0.66279 0.66805 0.68827 0.72661 0.73989 Alpha virt. eigenvalues -- 0.79654 0.80511 0.81438 0.82741 0.82815 Alpha virt. eigenvalues -- 0.82998 0.85397 0.86995 0.88099 0.89250 Alpha virt. eigenvalues -- 0.91429 0.96073 0.96911 0.97575 0.98921 Alpha virt. eigenvalues -- 1.00115 1.03968 1.05410 1.06964 1.09997 Alpha virt. eigenvalues -- 1.12137 1.15403 1.17815 1.19883 1.20162 Alpha virt. eigenvalues -- 1.22693 1.26554 1.30487 1.34866 1.35823 Alpha virt. eigenvalues -- 1.38609 1.40757 1.42822 1.42908 1.44139 Alpha virt. eigenvalues -- 1.44516 1.46332 1.46565 1.47359 1.57346 Alpha virt. eigenvalues -- 1.64312 1.70127 1.72230 1.74374 1.76147 Alpha virt. eigenvalues -- 1.77466 1.79106 1.79853 1.83452 1.86376 Alpha virt. eigenvalues -- 1.86652 1.88190 1.89333 1.92099 1.94125 Alpha virt. eigenvalues -- 1.96808 1.98440 2.02711 2.02772 2.04541 Alpha virt. eigenvalues -- 2.06574 2.09391 2.12520 2.13958 2.17448 Alpha virt. eigenvalues -- 2.22771 2.24910 2.26468 2.27224 2.27318 Alpha virt. eigenvalues -- 2.31106 2.31827 2.40300 2.45446 2.50524 Alpha virt. eigenvalues -- 2.54271 2.58429 2.60159 2.62362 2.63415 Alpha virt. eigenvalues -- 2.66044 2.69255 2.69743 2.73729 2.79672 Alpha virt. eigenvalues -- 2.82142 2.84837 2.87225 2.95974 2.98876 Alpha virt. eigenvalues -- 3.06621 3.16737 3.30504 3.43451 3.84326 Alpha virt. eigenvalues -- 4.03597 4.05582 4.06991 4.10562 4.19913 Alpha virt. eigenvalues -- 4.20592 4.31838 4.37041 4.44644 4.70430 Alpha virt. eigenvalues -- 4.95905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152251 0.477015 0.185947 -0.040742 -0.066180 0.004900 2 C 0.477015 4.731224 -0.004682 0.381005 -0.026791 -0.042544 3 C 0.185947 -0.004682 4.946344 -0.027826 0.197189 -0.000321 4 C -0.040742 0.381005 -0.027826 5.117273 0.009541 0.351752 5 C -0.066180 -0.026791 0.197189 0.009541 4.731981 0.003287 6 H 0.004900 -0.042544 -0.000321 0.351752 0.003287 0.571253 7 C -0.005074 -0.013822 -0.078758 0.462630 0.322002 -0.034542 8 H -0.000172 0.003204 0.004732 -0.033501 -0.025977 -0.005978 9 C -0.019319 -0.034426 0.006537 -0.000352 -0.000094 0.000003 10 C -0.040518 -0.011166 -0.000414 0.007432 0.000005 0.000211 11 H 0.003009 0.000933 -0.000131 0.000008 0.000002 0.000000 12 C -0.028619 0.490428 0.009403 -0.078864 -0.001139 -0.007752 13 H 0.004326 -0.041262 -0.000136 -0.007594 0.000026 0.006321 14 H 0.000923 0.002862 0.000010 -0.000162 0.000000 -0.000009 15 C 0.462187 -0.057180 -0.055783 0.012848 0.010258 -0.000147 16 H -0.039808 0.004822 -0.008518 -0.000132 0.000612 0.000002 17 O -0.094145 0.003783 0.559078 -0.000234 -0.071947 0.000001 18 O 0.005232 0.000073 -0.060030 0.005080 0.524032 -0.000077 7 8 9 10 11 12 1 C -0.005074 -0.000172 -0.019319 -0.040518 0.003009 -0.028619 2 C -0.013822 0.003204 -0.034426 -0.011166 0.000933 0.490428 3 C -0.078758 0.004732 0.006537 -0.000414 -0.000131 0.009403 4 C 0.462630 -0.033501 -0.000352 0.007432 0.000008 -0.078864 5 C 0.322002 -0.025977 -0.000094 0.000005 0.000002 -0.001139 6 H -0.034542 -0.005978 0.000003 0.000211 0.000000 -0.007752 7 C 5.246649 0.344390 0.000032 -0.000277 -0.000001 0.008494 8 H 0.344390 0.552101 0.000000 0.000002 0.000000 -0.000168 9 C 0.000032 0.000000 4.906492 0.527405 0.362225 -0.023806 10 C -0.000277 0.000002 0.527405 4.880430 -0.040418 0.492044 11 H -0.000001 0.000000 0.362225 -0.040418 0.568837 0.004175 12 C 0.008494 -0.000168 -0.023806 0.492044 0.004175 5.085396 13 H 0.000230 -0.000009 0.004389 -0.042903 -0.000170 0.356426 14 H 0.000003 0.000000 -0.039499 0.360114 -0.004837 -0.036828 15 C -0.001723 0.000017 0.480038 -0.018950 -0.038256 -0.062609 16 H -0.000044 0.000000 -0.040492 0.004009 -0.004070 0.000428 17 O 0.004711 -0.000048 0.000775 -0.000006 0.000002 -0.000073 18 O -0.067441 0.001874 0.000000 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.004326 0.000923 0.462187 -0.039808 -0.094145 0.005232 2 C -0.041262 0.002862 -0.057180 0.004822 0.003783 0.000073 3 C -0.000136 0.000010 -0.055783 -0.008518 0.559078 -0.060030 4 C -0.007594 -0.000162 0.012848 -0.000132 -0.000234 0.005080 5 C 0.000026 0.000000 0.010258 0.000612 -0.071947 0.524032 6 H 0.006321 -0.000009 -0.000147 0.000002 0.000001 -0.000077 7 C 0.000230 0.000003 -0.001723 -0.000044 0.004711 -0.067441 8 H -0.000009 0.000000 0.000017 0.000000 -0.000048 0.001874 9 C 0.004389 -0.039499 0.480038 -0.040492 0.000775 0.000000 10 C -0.042903 0.360114 -0.018950 0.004009 -0.000006 0.000000 11 H -0.000170 -0.004837 -0.038256 -0.004070 0.000002 0.000000 12 C 0.356426 -0.036828 -0.062609 0.000428 -0.000073 -0.000001 13 H 0.579482 -0.004882 0.000496 0.000018 0.000000 0.000000 14 H -0.004882 0.570937 0.003912 -0.000155 0.000000 0.000000 15 C 0.000496 0.003912 5.071904 0.354298 0.001785 -0.000066 16 H 0.000018 -0.000155 0.354298 0.541230 0.014812 -0.000001 17 O 0.000000 0.000000 0.001785 0.014812 8.011583 -0.002169 18 O 0.000000 0.000000 -0.000066 -0.000001 -0.002169 8.026670 Mulliken atomic charges: 1 1 C 0.038789 2 C 0.136527 3 C 0.327357 4 C -0.158160 5 C 0.393192 6 H 0.153639 7 C -0.187457 8 H 0.159533 9 C -0.129907 10 C -0.116999 11 H 0.148692 12 C -0.206936 13 H 0.145242 14 H 0.147615 15 C -0.163029 16 H 0.172988 17 O -0.427911 18 O -0.433176 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038789 2 C 0.136527 3 C 0.327357 4 C -0.004521 5 C 0.393192 6 H 0.000000 7 C -0.027924 8 H 0.000000 9 C 0.018784 10 C 0.030616 11 H 0.000000 12 C -0.061694 13 H 0.000000 14 H 0.000000 15 C 0.009959 16 H 0.000000 17 O -0.427911 18 O -0.433176 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.231455 2 C 0.021479 3 C 0.676249 4 C 0.249003 5 C 0.639299 6 H 0.021433 7 C -0.261491 8 H 0.037318 9 C -0.012839 10 C 0.057397 11 H 0.028446 12 C -0.090340 13 H 0.030506 14 H 0.026088 15 C -0.040787 16 H 0.067322 17 O -0.585424 18 O -0.632204 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231455 2 C 0.021479 3 C 0.676249 4 C 0.270436 5 C 0.639299 6 H 0.000000 7 C -0.224173 8 H 0.000000 9 C 0.015607 10 C 0.083484 11 H 0.000000 12 C -0.059833 13 H 0.000000 14 H 0.000000 15 C 0.026535 16 H 0.000000 17 O -0.585424 18 O -0.632204 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1864.5943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1133 Y= 3.2749 Z= 0.1753 Tot= 6.0747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8993 YY= -63.4341 ZZ= -68.0553 XY= -6.5175 XZ= 0.0279 YZ= 0.0111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4364 YY= 4.0288 ZZ= -0.5924 XY= -6.5175 XZ= 0.0279 YZ= 0.0111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.7728 YYY= 14.5602 ZZZ= 0.1979 XYY= 9.5217 XXY= 10.0808 XXZ= 0.7828 XZZ= -12.3976 YZZ= -5.6307 YYZ= 0.3614 XYZ= -0.0206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1674.9337 YYYY= -686.0065 ZZZZ= -65.6616 XXXY= -24.6926 XXXZ= 0.2377 YYYX= -22.5436 YYYZ= 0.1059 ZZZX= -0.1175 ZZZY= 0.0587 XXYY= -368.8721 XXZZ= -292.6900 YYZZ= -137.2211 XXYZ= 0.0029 YYXZ= -0.0260 ZZXY= 7.7942 N-N= 6.183661068960D+02 E-N=-2.481970930371D+03 KE= 5.301530635398D+02 Exact polarizability: 167.134 -0.793 114.720 0.019 -0.010 36.254 Approx polarizability: 300.400 15.108 203.943 0.008 -0.031 57.849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069364 0.000135638 0.000004615 2 6 0.000232682 -0.000171103 0.000119544 3 6 -0.000012433 -0.000307639 0.000265407 4 6 -0.000194893 0.000185015 -0.000163049 5 6 -0.000461566 -0.000122497 0.000666906 6 1 -0.000001596 -0.000068438 0.000209694 7 6 0.000195932 0.000143420 -0.000326629 8 1 0.000008447 -0.000039289 0.000242785 9 6 0.000007702 -0.000054966 -0.000203914 10 6 0.000023845 0.000017464 -0.000150219 11 1 -0.000040950 0.000005864 0.000220787 12 6 -0.000102728 0.000059637 -0.000239862 13 1 -0.000003844 -0.000028524 0.000216253 14 1 -0.000025296 -0.000006960 0.000215935 15 6 -0.000090012 -0.000038789 -0.000104204 16 1 0.000041202 0.000039838 0.000208735 17 8 0.000079961 0.000132870 -0.000524577 18 8 0.000274184 0.000118459 -0.000658206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666906 RMS 0.000215456 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.5001971388D-03 Isotropic polarizability= 106.04 Bohr**3. 1 2 3 1 0.167156D+03 2 -0.797125D+00 0.114723D+03 3 0.241412D-01 -0.552253D-02 0.362537D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1977921354D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 43 D= 1.1448580011D-02 Max difference in off-diagonal hyperpolarizabilities= 5.5035352315D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.368556D+03 K= 2 block: 1 2 1 -0.234996D+02 2 -0.651786D+02 0.107246D+03 K= 3 block: 1 2 3 1 -0.693501D-01 2 0.365706D-02 -0.205223D-01 3 0.309699D+01 0.233398D+01 0.694752D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 -0.0003 5.5555 6.9356 13.2158 Low frequencies --- 62.9525 131.1264 190.5080 Diagonal vibrational polarizability: 7.4980659 3.3683682 11.6773178 Diagonal vibrational hyperpolarizability: 138.2574372 21.9465465 0.0009800 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 62.9514 131.1228 190.5080 Red. masses -- 9.8947 4.8023 4.7821 Frc consts -- 0.0231 0.0486 0.1023 IR Inten -- 0.0857 3.2303 0.8176 Raman Activ -- 0.6569 2.2142 0.3102 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.28 2 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.26 3 6 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.09 4 6 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.02 5 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.05 6 1 0.00 0.00 0.35 0.00 0.00 0.12 0.00 0.00 -0.03 7 6 0.00 0.00 0.13 0.00 0.00 0.20 0.00 0.00 -0.28 8 1 0.00 0.00 0.15 0.00 0.00 0.30 0.00 0.00 -0.55 9 6 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 -0.19 10 6 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 -0.17 11 1 0.00 0.00 -0.36 0.00 0.00 0.22 0.00 0.00 -0.43 12 6 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 0.12 13 1 0.00 0.00 0.08 0.00 0.00 -0.44 0.00 0.00 0.11 14 1 0.00 0.00 -0.24 0.00 0.00 -0.38 0.00 0.00 -0.39 15 6 0.00 0.00 -0.09 0.00 0.00 0.27 0.00 0.00 0.10 16 1 0.00 0.00 -0.12 0.00 0.00 0.43 0.00 0.00 0.07 17 8 0.00 0.00 0.42 0.00 0.00 -0.21 0.00 0.00 -0.12 18 8 0.00 0.00 -0.51 0.00 0.00 -0.13 0.00 0.00 0.05 4 5 6 A A A Frequencies -- 280.3522 315.9664 357.9887 Red. masses -- 5.9002 4.1135 14.7831 Frc consts -- 0.2732 0.2420 1.1162 IR Inten -- 3.9735 1.4580 4.5066 Raman Activ -- 0.8674 0.8875 0.9940 Depolar (P) -- 0.3600 0.7500 0.4054 Depolar (U) -- 0.5294 0.8571 0.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.21 0.00 0.00 0.00 -0.13 -0.07 0.04 0.00 2 6 -0.03 -0.18 0.00 0.00 0.00 0.03 0.01 0.02 0.00 3 6 -0.07 -0.12 0.00 0.00 0.00 -0.17 -0.04 -0.22 0.00 4 6 0.06 -0.12 0.00 0.00 0.00 0.29 0.04 -0.01 0.00 5 6 0.00 0.04 0.00 0.00 0.00 -0.23 -0.13 -0.07 0.00 6 1 0.17 -0.15 0.00 0.00 0.00 0.77 -0.04 0.01 0.00 7 6 0.05 0.00 0.00 0.00 0.00 -0.17 0.09 -0.13 0.00 8 1 0.10 0.05 0.00 0.00 0.00 -0.03 0.05 -0.17 0.00 9 6 0.17 0.17 0.00 0.00 0.00 0.12 -0.06 0.03 0.00 10 6 0.04 0.20 0.00 0.00 0.00 -0.10 -0.01 0.02 0.00 11 1 0.26 0.26 0.00 0.00 0.00 0.28 -0.09 0.00 0.00 12 6 -0.10 0.02 0.00 0.00 0.00 -0.07 0.00 0.02 0.00 13 1 -0.30 0.06 0.00 0.00 0.00 -0.08 -0.01 0.02 0.00 14 1 0.00 0.33 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 15 6 0.21 -0.04 0.00 0.00 0.00 0.03 -0.07 0.06 0.00 16 1 0.43 -0.10 0.00 0.00 0.00 0.10 -0.06 0.06 0.00 17 8 -0.29 -0.05 0.00 0.00 0.00 0.10 0.51 -0.38 0.00 18 8 -0.04 0.20 0.00 0.00 0.00 0.14 -0.32 0.57 0.00 7 8 9 A A A Frequencies -- 407.3452 412.3139 464.8461 Red. masses -- 9.1670 3.3834 8.2152 Frc consts -- 0.8962 0.3389 1.0459 IR Inten -- 1.4329 0.0432 1.1173 Raman Activ -- 14.0125 1.4858 7.3032 Depolar (P) -- 0.3720 0.7500 0.6045 Depolar (U) -- 0.5423 0.8571 0.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 0.00 0.00 0.12 -0.15 0.14 0.00 2 6 -0.20 -0.03 0.00 0.00 0.00 0.10 0.14 0.15 0.00 3 6 0.10 -0.14 0.00 0.00 0.00 0.15 -0.15 -0.18 0.00 4 6 0.05 0.18 0.00 0.00 0.00 0.10 0.16 0.09 0.00 5 6 0.37 0.03 0.00 0.00 0.00 0.06 0.10 -0.20 0.00 6 1 0.21 0.13 0.00 0.00 0.00 0.09 -0.05 0.14 0.00 7 6 0.12 0.13 0.00 0.00 0.00 -0.10 0.23 -0.21 0.00 8 1 -0.06 -0.06 0.00 0.00 0.00 -0.28 0.14 -0.31 0.00 9 6 -0.17 0.01 0.00 0.00 0.00 0.10 -0.14 0.12 0.00 10 6 -0.30 0.04 0.00 0.00 0.00 0.12 0.12 0.04 0.00 11 1 -0.09 0.10 0.00 0.00 0.00 0.21 -0.27 -0.02 0.00 12 6 -0.28 0.01 0.00 0.00 0.00 -0.24 0.18 0.12 0.00 13 1 -0.33 0.02 0.00 0.00 0.00 -0.54 0.20 0.12 0.00 14 1 -0.31 0.08 0.00 0.00 0.00 0.24 0.18 -0.13 0.00 15 6 -0.11 -0.08 0.00 0.00 0.00 -0.24 -0.18 0.21 0.00 16 1 -0.12 -0.08 0.00 0.00 0.00 -0.55 -0.18 0.21 0.00 17 8 0.04 -0.14 0.00 0.00 0.00 -0.05 -0.29 -0.17 0.00 18 8 0.38 0.09 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 513.3337 541.5745 549.5886 Red. masses -- 3.3521 6.1628 4.3617 Frc consts -- 0.5204 1.0650 0.7762 IR Inten -- 0.4161 1.1046 22.8854 Raman Activ -- 1.4928 2.8089 6.6236 Depolar (P) -- 0.7500 0.1318 0.7500 Depolar (U) -- 0.8571 0.2329 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.04 0.06 0.00 0.00 0.00 -0.20 2 6 0.00 0.00 0.19 -0.12 0.17 0.00 0.00 0.00 -0.21 3 6 0.00 0.00 -0.01 0.03 -0.16 0.00 0.00 0.00 0.29 4 6 0.00 0.00 -0.03 -0.22 0.28 0.00 0.00 0.00 0.17 5 6 0.00 0.00 0.17 0.06 -0.03 0.00 0.00 0.00 0.21 6 1 0.00 0.00 -0.41 -0.30 0.30 0.00 0.00 0.00 0.47 7 6 0.00 0.00 0.00 -0.17 0.07 0.00 0.00 0.00 -0.19 8 1 0.00 0.00 -0.38 -0.39 -0.15 0.00 0.00 0.00 -0.29 9 6 0.00 0.00 0.21 0.25 -0.15 0.00 0.00 0.00 -0.06 10 6 0.00 0.00 -0.21 0.12 -0.14 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.44 0.18 -0.22 0.00 0.00 0.00 0.08 12 6 0.00 0.00 0.11 0.02 -0.15 0.00 0.00 0.00 0.03 13 1 0.00 0.00 0.10 0.21 -0.19 0.00 0.00 0.00 0.37 14 1 0.00 0.00 -0.50 0.07 0.03 0.00 0.00 0.00 0.20 15 6 0.00 0.00 -0.09 0.15 0.11 0.00 0.00 0.00 0.07 16 1 0.00 0.00 -0.12 0.05 0.13 0.00 0.00 0.00 0.46 17 8 0.00 0.00 0.00 -0.13 -0.13 0.00 0.00 0.00 -0.09 18 8 0.00 0.00 -0.05 0.03 0.09 0.00 0.00 0.00 -0.07 13 14 15 A A A Frequencies -- 611.6344 694.6931 699.3112 Red. masses -- 5.9529 6.5651 2.9645 Frc consts -- 1.3121 1.8667 0.8542 IR Inten -- 8.2136 0.4044 4.2275 Raman Activ -- 3.2677 12.2902 2.4872 Depolar (P) -- 0.1597 0.3653 0.7499 Depolar (U) -- 0.2754 0.5351 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 0.00 0.19 -0.07 0.00 0.00 0.00 0.14 2 6 -0.04 -0.08 0.00 0.14 0.14 0.00 0.00 0.00 -0.16 3 6 -0.13 -0.10 0.00 0.05 -0.15 0.00 0.00 0.00 0.17 4 6 0.16 0.14 0.00 0.00 0.14 0.00 0.00 0.00 -0.09 5 6 -0.15 0.15 0.00 -0.11 0.05 0.00 0.00 0.00 -0.13 6 1 0.41 0.07 0.00 0.00 0.15 0.00 0.00 0.00 0.39 7 6 0.07 0.34 0.00 -0.04 0.17 0.00 0.00 0.00 -0.01 8 1 0.24 0.53 0.00 0.01 0.24 -0.01 0.00 0.00 0.62 9 6 0.03 0.07 0.00 -0.06 -0.07 0.00 0.00 0.00 0.14 10 6 0.12 0.03 0.00 -0.16 0.01 0.00 0.00 0.00 -0.14 11 1 -0.06 -0.03 0.00 0.17 0.18 0.00 0.00 0.00 0.22 12 6 -0.01 -0.14 0.00 0.14 0.34 0.00 0.00 0.00 0.14 13 1 -0.11 -0.11 0.00 0.31 0.31 0.00 0.00 0.00 0.30 14 1 0.10 0.10 0.00 -0.08 -0.25 0.00 0.00 0.00 -0.26 15 6 -0.01 0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.14 16 1 0.11 0.09 0.00 -0.01 -0.32 0.00 0.00 0.00 -0.29 17 8 0.09 -0.17 0.00 -0.08 -0.14 0.00 0.00 0.00 -0.04 18 8 -0.05 -0.23 0.00 -0.09 -0.06 0.00 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 748.1270 775.0384 816.2260 Red. masses -- 6.6616 1.2261 2.4935 Frc consts -- 2.1967 0.4339 0.9788 IR Inten -- 0.0166 21.4795 17.6069 Raman Activ -- 0.7771 2.1133 1.9008 Depolar (P) -- 0.6587 0.7500 0.7500 Depolar (U) -- 0.7942 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 0.00 0.00 0.06 0.00 0.00 -0.16 2 6 -0.08 0.09 0.00 0.00 0.00 0.02 0.00 0.00 0.22 3 6 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.16 4 6 0.22 0.20 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 5 6 -0.11 -0.14 0.00 0.00 0.00 -0.05 0.00 0.00 -0.10 6 1 0.15 0.22 0.00 0.00 0.00 -0.20 0.00 0.00 0.25 7 6 0.31 -0.14 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 8 1 0.34 -0.11 0.00 0.00 0.00 -0.16 0.00 0.00 0.64 9 6 0.18 -0.13 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 10 6 -0.27 -0.06 0.00 0.00 0.00 -0.08 0.00 0.00 0.03 11 1 0.31 0.01 0.00 0.00 0.00 0.57 0.00 0.00 0.27 12 6 -0.21 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 13 1 -0.08 -0.08 0.00 0.00 0.00 0.45 0.00 0.00 -0.36 14 1 -0.36 0.23 0.00 0.00 0.00 0.55 0.00 0.00 0.11 15 6 0.12 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 16 1 -0.05 0.07 0.00 0.00 0.00 0.28 0.00 0.00 0.42 17 8 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 18 8 -0.18 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 867.4579 870.9539 908.9968 Red. masses -- 4.7245 2.6082 1.4405 Frc consts -- 2.0946 1.1657 0.7013 IR Inten -- 2.3102 26.2774 1.2692 Raman Activ -- 3.3474 1.3601 4.6634 Depolar (P) -- 0.5223 0.7500 0.7500 Depolar (U) -- 0.6862 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.15 0.00 0.00 0.00 0.09 0.00 0.00 0.06 2 6 -0.04 -0.03 0.00 0.00 0.00 0.05 0.00 0.00 -0.07 3 6 -0.06 0.10 0.00 0.00 0.00 -0.19 0.00 0.00 -0.04 4 6 -0.02 0.33 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 5 6 0.01 -0.11 0.00 0.00 0.00 0.25 0.00 0.00 0.02 6 1 -0.12 0.36 0.00 0.00 0.00 0.55 0.00 0.00 0.04 7 6 0.04 -0.08 0.00 0.00 0.00 -0.15 0.00 0.00 0.01 8 1 -0.26 -0.39 0.00 0.00 0.00 0.65 0.00 0.00 -0.19 9 6 -0.09 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 10 6 0.20 0.09 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 11 1 -0.05 0.16 0.00 0.00 0.00 0.23 0.00 0.00 0.49 12 6 0.03 -0.10 0.00 0.00 0.00 -0.02 0.00 0.00 0.13 13 1 -0.12 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 -0.68 14 1 0.23 0.00 0.00 0.00 0.00 0.27 0.00 0.00 -0.23 15 6 -0.03 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 16 1 0.29 -0.35 0.00 0.00 0.00 -0.06 0.00 0.00 0.41 17 8 0.06 0.09 0.00 0.00 0.00 0.04 0.00 0.00 0.01 18 8 -0.05 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 968.7373 977.1702 1006.2463 Red. masses -- 7.5175 1.3600 1.3138 Frc consts -- 4.1566 0.7651 0.7838 IR Inten -- 19.5863 2.3174 0.1767 Raman Activ -- 10.5183 0.8008 0.2363 Depolar (P) -- 0.1363 0.7500 0.7500 Depolar (U) -- 0.2400 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 2 6 -0.03 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.51 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 4 6 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.04 5 6 -0.07 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.24 -0.03 0.00 0.00 0.00 -0.07 0.00 0.00 -0.23 7 6 -0.01 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 8 1 0.14 0.25 0.00 0.00 0.00 0.13 0.00 0.00 0.18 9 6 -0.25 0.18 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 10 6 0.06 0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.07 11 1 -0.41 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.60 12 6 -0.05 -0.22 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 13 1 -0.16 -0.21 0.00 0.00 0.00 0.48 0.00 0.00 0.16 14 1 0.09 -0.10 0.00 0.00 0.00 -0.62 0.00 0.00 -0.42 15 6 -0.05 0.08 0.00 0.00 0.00 -0.10 0.00 0.00 0.09 16 1 -0.13 0.11 0.00 0.00 0.00 0.57 0.00 0.00 -0.57 17 8 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1020.2933 1066.6453 1116.1696 Red. masses -- 1.3109 2.1475 2.2505 Frc consts -- 0.8040 1.4396 1.6519 IR Inten -- 0.0718 0.0782 7.6479 Raman Activ -- 2.2179 26.2678 0.9509 Depolar (P) -- 0.7500 0.1288 0.6312 Depolar (U) -- 0.8571 0.2283 0.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.00 0.06 0.08 0.00 2 6 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.12 0.00 3 6 0.00 0.00 0.00 0.05 -0.01 0.00 -0.04 -0.01 0.00 4 6 0.00 0.00 -0.12 0.01 -0.01 0.00 -0.03 -0.06 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.13 0.00 6 1 0.00 0.00 0.74 0.07 -0.03 0.00 -0.47 0.06 0.00 7 6 0.00 0.00 0.09 0.01 0.01 0.00 0.04 -0.07 0.00 8 1 0.00 0.00 -0.57 0.06 0.06 0.00 0.35 0.24 0.00 9 6 0.00 0.00 -0.03 0.08 -0.14 0.00 0.01 0.08 0.00 10 6 0.00 0.00 0.03 0.17 0.10 0.00 0.02 0.04 0.00 11 1 0.00 0.00 0.16 -0.04 -0.30 0.00 0.26 0.35 0.00 12 6 0.00 0.00 -0.03 -0.07 0.09 0.00 -0.02 -0.16 0.00 13 1 0.00 0.00 0.18 -0.50 0.20 0.00 0.18 -0.21 0.00 14 1 0.00 0.00 -0.17 0.12 0.30 0.00 -0.09 0.36 0.00 15 6 0.00 0.00 0.02 -0.11 -0.08 0.00 -0.06 -0.13 0.00 16 1 0.00 0.00 -0.14 -0.63 0.04 0.00 -0.29 -0.08 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.00 28 29 30 A A A Frequencies -- 1154.8474 1194.9908 1219.3078 Red. masses -- 1.4973 1.1312 2.1098 Frc consts -- 1.1765 0.9517 1.8481 IR Inten -- 10.2208 0.0945 13.5859 Raman Activ -- 3.4562 9.3325 14.0939 Depolar (P) -- 0.7457 0.6361 0.2457 Depolar (U) -- 0.8543 0.7776 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.02 0.00 0.00 0.14 -0.01 0.00 2 6 0.06 -0.03 0.00 0.00 0.02 0.00 0.11 -0.07 0.00 3 6 -0.04 0.01 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 4 6 0.04 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 0.00 5 6 0.03 -0.09 0.00 0.01 -0.03 0.00 -0.05 0.20 0.00 6 1 0.49 -0.12 0.00 0.04 -0.03 0.00 -0.13 0.11 0.00 7 6 -0.07 0.07 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 8 1 -0.39 -0.25 0.00 0.04 0.06 0.00 -0.48 -0.57 0.00 9 6 0.03 0.02 0.00 -0.03 -0.05 0.00 -0.05 -0.01 0.00 10 6 -0.05 0.03 0.00 -0.02 0.06 0.00 -0.03 0.02 0.00 11 1 0.29 0.30 0.00 -0.35 -0.40 0.00 -0.29 -0.26 0.00 12 6 0.04 -0.07 0.00 0.03 -0.01 0.00 -0.02 -0.03 0.00 13 1 0.21 -0.11 0.00 0.37 -0.08 0.00 -0.29 0.02 0.00 14 1 -0.13 0.28 0.00 -0.20 0.64 0.00 -0.10 0.20 0.00 15 6 -0.04 -0.03 0.00 0.01 -0.02 0.00 0.03 0.05 0.00 16 1 -0.40 0.06 0.00 0.31 -0.09 0.00 -0.16 0.10 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 31 32 33 A A A Frequencies -- 1248.5208 1268.0718 1317.2210 Red. masses -- 2.5133 2.1052 1.8838 Frc consts -- 2.3083 1.9945 1.9257 IR Inten -- 17.7802 49.0820 76.4558 Raman Activ -- 12.6545 122.8376 36.8996 Depolar (P) -- 0.4718 0.2984 0.2548 Depolar (U) -- 0.6411 0.4596 0.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.00 -0.05 -0.08 0.00 -0.14 0.06 0.00 2 6 -0.12 0.14 0.00 -0.18 0.03 0.00 0.07 0.09 0.00 3 6 -0.15 0.03 0.00 0.10 -0.03 0.00 0.13 -0.03 0.00 4 6 0.02 -0.08 0.00 0.03 -0.01 0.00 0.05 -0.04 0.00 5 6 0.01 -0.01 0.00 -0.05 0.16 0.00 -0.02 0.08 0.00 6 1 0.63 -0.25 0.00 0.39 -0.12 0.00 0.10 -0.05 0.00 7 6 0.00 0.00 0.00 0.04 -0.09 0.00 -0.02 -0.01 0.00 8 1 -0.11 -0.12 0.00 -0.17 -0.32 0.00 -0.27 -0.27 0.00 9 6 -0.07 0.01 0.00 0.02 0.02 0.00 0.04 -0.03 0.00 10 6 0.07 -0.01 0.00 0.04 0.01 0.00 0.01 -0.05 0.00 11 1 -0.21 -0.14 0.00 0.04 0.03 0.00 0.27 0.21 0.00 12 6 -0.07 -0.02 0.00 0.01 0.06 0.00 -0.01 -0.01 0.00 13 1 -0.19 0.01 0.00 0.71 -0.08 0.00 -0.41 0.08 0.00 14 1 0.16 -0.30 0.00 0.10 -0.13 0.00 -0.06 0.18 0.00 15 6 0.07 -0.08 0.00 -0.02 0.00 0.00 -0.09 -0.03 0.00 16 1 0.37 -0.16 0.00 -0.22 0.05 0.00 0.63 -0.21 0.00 17 8 0.00 -0.04 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 18 8 0.02 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1366.3105 1435.9161 1497.8624 Red. masses -- 7.1313 1.7278 2.3520 Frc consts -- 7.8436 2.0990 3.1090 IR Inten -- 8.8100 6.7469 11.2556 Raman Activ -- 15.7686 12.6726 1.2066 Depolar (P) -- 0.5752 0.6092 0.3029 Depolar (U) -- 0.7303 0.7571 0.4649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.32 0.00 0.03 -0.04 0.00 -0.13 0.06 0.00 2 6 -0.18 -0.24 0.00 0.05 -0.02 0.00 0.13 0.04 0.00 3 6 0.07 -0.02 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 4 6 -0.04 0.05 0.00 -0.09 0.11 0.00 0.01 0.02 0.00 5 6 -0.03 0.07 0.00 -0.02 0.05 0.00 -0.01 0.02 0.00 6 1 -0.08 0.05 0.00 0.71 -0.10 0.00 0.19 -0.02 0.00 7 6 0.05 -0.06 0.00 -0.08 -0.16 0.00 -0.07 -0.05 0.00 8 1 0.11 0.00 0.00 0.42 0.35 0.00 0.07 0.10 0.00 9 6 -0.19 -0.24 0.00 -0.01 0.00 0.00 0.13 0.07 0.00 10 6 -0.08 0.26 0.00 -0.01 -0.05 0.00 -0.11 0.13 0.00 11 1 0.37 0.37 0.00 0.07 0.10 0.00 -0.38 -0.50 0.00 12 6 0.30 -0.07 0.00 0.04 0.01 0.00 -0.03 -0.09 0.00 13 1 -0.33 0.08 0.00 -0.21 0.07 0.00 0.02 -0.12 0.00 14 1 0.06 -0.17 0.00 -0.10 0.23 0.00 0.11 -0.59 0.00 15 6 0.24 -0.05 0.00 -0.03 0.04 0.00 0.03 -0.10 0.00 16 1 0.01 0.02 0.00 0.04 0.02 0.00 -0.21 -0.05 0.00 17 8 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 0.01 -0.01 0.00 0.03 0.01 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1529.2649 1620.6123 1648.1933 Red. masses -- 2.7657 5.9770 5.7583 Frc consts -- 3.8109 9.2490 9.2163 IR Inten -- 1.2910 5.1114 37.3158 Raman Activ -- 42.4665 99.5556 116.6911 Depolar (P) -- 0.3093 0.3028 0.7004 Depolar (U) -- 0.4724 0.4649 0.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.14 0.00 -0.03 0.25 0.00 0.20 -0.12 0.00 2 6 -0.07 0.20 0.00 -0.10 -0.23 0.00 -0.20 0.04 0.00 3 6 0.01 0.01 0.00 0.03 0.01 0.00 -0.06 -0.06 0.00 4 6 0.04 -0.06 0.00 -0.19 0.01 0.00 -0.03 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 6 1 0.04 -0.06 0.00 0.03 -0.07 0.00 -0.05 -0.02 0.00 7 6 0.00 0.02 0.00 0.18 0.05 0.00 0.06 0.03 0.00 8 1 -0.07 -0.05 0.00 0.00 -0.16 0.00 -0.01 -0.05 0.00 9 6 -0.05 0.07 0.00 0.17 0.30 0.00 0.20 0.01 0.00 10 6 -0.04 -0.08 0.00 -0.03 -0.30 0.00 -0.18 0.16 0.00 11 1 -0.19 -0.05 0.00 -0.40 -0.30 0.00 -0.02 -0.26 0.00 12 6 0.16 -0.04 0.00 0.10 0.11 0.00 0.31 -0.11 0.00 13 1 -0.60 0.14 0.00 -0.15 0.18 0.00 -0.45 0.06 0.00 14 1 -0.17 0.27 0.00 -0.25 0.34 0.00 -0.05 -0.32 0.00 15 6 0.18 -0.02 0.00 -0.03 -0.15 0.00 -0.32 0.08 0.00 16 1 -0.53 0.15 0.00 -0.12 -0.14 0.00 0.42 -0.11 0.00 17 8 0.01 0.02 0.00 -0.02 -0.03 0.00 0.02 0.05 0.00 18 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 40 41 42 A A A Frequencies -- 1677.3982 1761.2988 1791.1927 Red. masses -- 6.3995 12.5117 12.5510 Frc consts -- 10.6088 22.8682 23.7253 IR Inten -- 17.6966 291.5599 31.9908 Raman Activ -- 251.1067 164.9225 8.3826 Depolar (P) -- 0.2558 0.2412 0.6800 Depolar (U) -- 0.4074 0.3886 0.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.00 0.01 -0.04 0.00 0.03 -0.10 0.00 2 6 -0.19 -0.10 0.00 -0.01 -0.01 0.00 -0.05 0.02 0.00 3 6 -0.01 0.01 0.00 0.09 0.44 0.00 0.19 0.63 0.00 4 6 0.47 0.05 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 0.00 0.63 0.18 0.00 -0.44 -0.18 0.00 6 1 -0.45 0.35 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 7 6 -0.39 -0.14 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 8 1 0.03 0.36 0.00 0.18 0.16 0.00 -0.12 -0.13 0.00 9 6 0.06 0.09 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 10 6 0.00 -0.12 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 11 1 -0.10 -0.07 0.00 0.03 0.01 0.00 0.05 0.01 0.00 12 6 0.05 0.07 0.00 0.02 -0.01 0.00 0.05 -0.01 0.00 13 1 -0.02 0.09 0.00 -0.02 0.00 0.00 -0.05 0.01 0.00 14 1 -0.08 0.14 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 -0.04 -0.04 0.00 -0.03 0.02 0.00 -0.06 0.05 0.00 16 1 0.06 -0.07 0.00 0.05 0.02 0.00 0.08 0.03 0.00 17 8 -0.01 -0.01 0.00 -0.08 -0.31 0.00 -0.11 -0.41 0.00 18 8 0.04 0.03 0.00 -0.43 -0.12 0.00 0.28 0.09 0.00 43 44 45 A A A Frequencies -- 3176.1386 3187.7340 3199.9922 Red. masses -- 1.0887 1.0873 1.0896 Frc consts -- 6.4706 6.5099 6.5740 IR Inten -- 7.4562 4.9778 10.5294 Raman Activ -- 46.9771 69.7458 107.7808 Depolar (P) -- 0.4459 0.6115 0.6834 Depolar (U) -- 0.6168 0.7589 0.8119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.92 0.00 0.03 0.14 0.00 -0.01 -0.04 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.16 0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.04 0.00 10 6 0.00 0.00 0.00 0.04 0.01 0.00 0.04 0.01 0.00 11 1 -0.01 0.01 0.00 0.16 -0.15 0.00 0.52 -0.48 0.00 12 6 0.00 0.01 0.00 -0.02 -0.07 0.00 0.01 0.04 0.00 13 1 -0.03 -0.14 0.00 0.18 0.79 0.00 -0.11 -0.47 0.00 14 1 0.04 0.01 0.00 -0.48 -0.15 0.00 -0.43 -0.13 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.01 0.06 0.00 0.05 0.21 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3212.4878 3215.5619 3224.1862 Red. masses -- 1.0939 1.0949 1.0946 Frc consts -- 6.6514 6.6700 6.7041 IR Inten -- 15.9530 5.9222 8.2839 Raman Activ -- 151.3082 180.9596 161.3493 Depolar (P) -- 0.2450 0.2272 0.1327 Depolar (U) -- 0.3935 0.3702 0.2343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.07 -0.22 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.06 0.06 0.00 0.00 0.00 0.00 8 1 0.04 -0.04 0.00 0.69 -0.67 0.00 0.01 -0.01 0.00 9 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 10 6 -0.06 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 11 1 0.37 -0.34 0.00 -0.01 0.01 0.00 -0.32 0.29 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.06 0.26 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 14 1 0.67 0.21 0.00 -0.03 -0.01 0.00 -0.17 -0.06 0.00 15 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 16 1 0.10 0.40 0.00 -0.01 -0.03 0.00 0.21 0.85 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 158.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 909.416612265.456193174.87277 X 0.99984 -0.01763 -0.00020 Y 0.01763 0.99984 0.00008 Z 0.00020 -0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09524 0.03823 0.02728 Rotational constants (GHZ): 1.98450 0.79663 0.56845 Zero-point vibrational energy 348847.2 (Joules/Mol) 83.37649 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.57 188.66 274.10 403.36 454.60 (Kelvin) 515.07 586.08 593.23 668.81 738.57 779.20 790.73 880.00 999.51 1006.15 1076.39 1115.11 1174.37 1248.08 1253.11 1307.84 1393.80 1405.93 1447.76 1467.97 1534.66 1605.92 1661.57 1719.32 1754.31 1796.34 1824.47 1895.18 1965.81 2065.96 2155.09 2200.27 2331.70 2371.38 2413.40 2534.11 2577.12 4569.75 4586.43 4604.07 4622.05 4626.47 4638.88 Zero-point correction= 0.132869 (Hartree/Particle) Thermal correction to Energy= 0.141549 Thermal correction to Enthalpy= 0.142493 Thermal correction to Gibbs Free Energy= 0.098692 Sum of electronic and zero-point Energies= -534.971409 Sum of electronic and thermal Energies= -534.962728 Sum of electronic and thermal Enthalpies= -534.961784 Sum of electronic and thermal Free Energies= -535.005585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.823 34.453 92.187 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.260 Vibrational 87.046 28.491 20.845 Vibration 1 0.597 1.972 4.362 Vibration 2 0.612 1.922 2.930 Vibration 3 0.634 1.853 2.223 Vibration 4 0.680 1.710 1.532 Vibration 5 0.703 1.643 1.331 Vibration 6 0.733 1.559 1.131 Vibration 7 0.772 1.454 0.936 Vibration 8 0.776 1.443 0.918 Vibration 9 0.822 1.328 0.752 Vibration 10 0.868 1.220 0.626 Vibration 11 0.897 1.158 0.562 Vibration 12 0.905 1.141 0.545 Vibration 13 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.402522D-45 -45.395210 -104.526334 Total V=0 0.524940D+16 15.720110 36.196890 Vib (Bot) 0.563027D-59 -59.249471 -136.426949 Vib (Bot) 1 0.327920D+01 0.515768 1.187599 Vib (Bot) 2 0.155433D+01 0.191543 0.441043 Vib (Bot) 3 0.105037D+01 0.021341 0.049140 Vib (Bot) 4 0.685659D+00 -0.163892 -0.377374 Vib (Bot) 5 0.596372D+00 -0.224483 -0.516891 Vib (Bot) 6 0.512686D+00 -0.290149 -0.668093 Vib (Bot) 7 0.435191D+00 -0.361320 -0.831970 Vib (Bot) 8 0.428352D+00 -0.368199 -0.847810 Vib (Bot) 9 0.364432D+00 -0.438384 -1.009416 Vib (Bot) 10 0.316360D+00 -0.499818 -1.150874 Vib (Bot) 11 0.292109D+00 -0.534455 -1.230627 Vib (Bot) 12 0.285658D+00 -0.544153 -1.252959 Vib (Bot) 13 0.241207D+00 -0.617611 -1.422101 Vib (V=0) 0.734257D+02 1.865848 4.296274 Vib (V=0) 1 0.381710D+01 0.581733 1.339491 Vib (V=0) 2 0.213277D+01 0.328944 0.757421 Vib (V=0) 3 0.166330D+01 0.220971 0.508805 Vib (V=0) 4 0.134860D+01 0.129884 0.299070 Vib (V=0) 5 0.127824D+01 0.106613 0.245485 Vib (V=0) 6 0.121613D+01 0.084981 0.195676 Vib (V=0) 7 0.116287D+01 0.065530 0.150888 Vib (V=0) 8 0.115840D+01 0.063857 0.147036 Vib (V=0) 9 0.111872D+01 0.048720 0.112182 Vib (V=0) 10 0.109168D+01 0.038095 0.087717 Vib (V=0) 11 0.107907D+01 0.033052 0.076104 Vib (V=0) 12 0.107585D+01 0.031751 0.073109 Vib (V=0) 13 0.105514D+01 0.023310 0.053674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780895D+08 7.892592 18.173366 Rotational 0.915522D+06 5.961669 13.727250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147481 -0.000038009 0.000050085 2 6 -0.000115858 -0.000264579 0.000005229 3 6 -0.000302960 -0.000055097 -0.000190344 4 6 0.000137364 0.000231203 -0.000003848 5 6 -0.000220860 0.000424318 0.000162760 6 1 -0.000067815 -0.000013459 0.000007693 7 6 0.000182817 -0.000160407 -0.000044098 8 1 -0.000036889 -0.000017481 -0.000000236 9 6 -0.000051970 -0.000019206 -0.000002700 10 6 0.000022183 -0.000019216 -0.000000402 11 1 -0.000002886 0.000041844 -0.000000531 12 6 0.000035287 0.000113177 -0.000005076 13 1 -0.000029391 -0.000002494 -0.000000602 14 1 -0.000012695 0.000023783 0.000001052 15 6 -0.000056970 0.000079391 0.000004236 16 1 0.000048625 -0.000031523 0.000000110 17 8 0.000148130 -0.000049064 0.000060680 18 8 0.000176405 -0.000243182 -0.000044007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424318 RMS 0.000120952 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000147( 1) -0.000038( 19) 0.000050( 37) 2 C -0.000116( 2) -0.000265( 20) 0.000005( 38) 3 C -0.000303( 3) -0.000055( 21) -0.000190( 39) 4 C 0.000137( 4) 0.000231( 22) -0.000004( 40) 5 C -0.000221( 5) 0.000424( 23) 0.000163( 41) 6 H -0.000068( 6) -0.000013( 24) 0.000008( 42) 7 C 0.000183( 7) -0.000160( 25) -0.000044( 43) 8 H -0.000037( 8) -0.000017( 26) 0.000000( 44) 9 C -0.000052( 9) -0.000019( 27) -0.000003( 45) 10 C 0.000022( 10) -0.000019( 28) 0.000000( 46) 11 H -0.000003( 11) 0.000042( 29) -0.000001( 47) 12 C 0.000035( 12) 0.000113( 30) -0.000005( 48) 13 H -0.000029( 13) -0.000002( 31) -0.000001( 49) 14 H -0.000013( 14) 0.000024( 32) 0.000001( 50) 15 C -0.000057( 15) 0.000079( 33) 0.000004( 51) 16 H 0.000049( 16) -0.000032( 34) 0.000000( 52) 17 O 0.000148( 17) -0.000049( 35) 0.000061( 53) 18 O 0.000176( 18) -0.000243( 36) -0.000044( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000424318 RMS 0.000120952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00172 0.00317 0.00701 0.01401 0.01637 Eigenvalues --- 0.01895 0.02390 0.04205 0.04332 0.04860 Eigenvalues --- 0.05367 0.05537 0.06172 0.06427 0.07108 Eigenvalues --- 0.07638 0.08464 0.08719 0.10091 0.11461 Eigenvalues --- 0.13770 0.14701 0.15141 0.17250 0.19154 Eigenvalues --- 0.22723 0.23939 0.27773 0.28042 0.31207 Eigenvalues --- 0.33831 0.40865 0.48965 0.52096 0.62402 Eigenvalues --- 0.67000 0.75535 0.83295 0.89572 0.90931 Eigenvalues --- 1.01630 1.09160 1.10297 1.25256 1.26771 Eigenvalues --- 1.37227 1.58939 1.62734 Angle between quadratic step and forces= 59.72 degrees. Linear search not attempted -- first point. TrRot= 0.000012 -0.000015 0.000003 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.72884 0.00015 0.00000 0.00026 0.00028 -0.72856 Y1 -0.87537 -0.00004 0.00000 0.00006 0.00004 -0.87533 Z1 0.00053 0.00005 0.00000 -0.00031 -0.00030 0.00023 X2 1.94516 -0.00012 0.00000 0.00005 0.00007 1.94523 Y2 -0.85614 -0.00026 0.00000 -0.00030 -0.00030 -0.85644 Z2 0.00023 0.00001 0.00000 -0.00014 -0.00015 0.00007 X3 -2.15123 -0.00030 0.00000 -0.00064 -0.00064 -2.15187 Y3 1.54999 -0.00006 0.00000 -0.00017 -0.00019 1.54980 Z3 0.00058 -0.00019 0.00000 -0.00081 -0.00079 -0.00021 X4 3.31921 0.00014 0.00000 0.00039 0.00039 3.31960 Y4 1.53948 0.00023 0.00000 0.00011 0.00011 1.53959 Z4 -0.00031 0.00000 0.00000 -0.00017 -0.00020 -0.00051 X5 -0.59294 -0.00022 0.00000 -0.00033 -0.00033 -0.59327 Y5 4.04487 0.00042 0.00000 0.00050 0.00048 4.04536 Z5 -0.00136 0.00016 0.00000 0.00055 0.00056 -0.00080 X6 5.37328 -0.00007 0.00000 0.00017 0.00018 5.37347 Y6 1.42878 -0.00001 0.00000 -0.00015 -0.00014 1.42863 Z6 -0.00027 0.00001 0.00000 -0.00028 -0.00033 -0.00060 X7 2.17411 0.00018 0.00000 0.00020 0.00020 2.17431 Y7 3.81914 -0.00016 0.00000 -0.00030 -0.00031 3.81883 Z7 -0.00098 -0.00004 0.00000 0.00008 0.00006 -0.00092 X8 3.24009 -0.00004 0.00000 -0.00030 -0.00031 3.23978 Y8 5.57279 -0.00002 0.00000 -0.00007 -0.00008 5.57272 Z8 -0.00142 0.00000 0.00000 0.00011 0.00009 -0.00134 X9 -0.72602 -0.00005 0.00000 -0.00008 -0.00004 -0.72607 Y9 -5.45127 -0.00002 0.00000 0.00023 0.00021 -5.45107 Z9 0.00111 0.00000 0.00000 0.00008 0.00009 0.00120 X10 1.91395 0.00002 0.00000 -0.00002 0.00001 1.91396 Y10 -5.44618 -0.00002 0.00000 0.00006 0.00005 -5.44614 Z10 0.00088 0.00000 0.00000 0.00018 0.00016 0.00105 X11 -1.75286 0.00000 0.00000 -0.00041 -0.00037 -1.75323 Y11 -7.22848 0.00004 0.00000 0.00053 0.00051 -7.22797 Z11 0.00145 0.00000 0.00000 0.00017 0.00018 0.00163 X12 3.23950 0.00004 0.00000 0.00013 0.00015 3.23966 Y12 -3.16561 0.00011 0.00000 0.00005 0.00005 -3.16556 Z12 0.00045 -0.00001 0.00000 0.00006 0.00003 0.00049 X13 5.29396 -0.00003 0.00000 0.00004 0.00007 5.29403 Y13 -3.17115 0.00000 0.00000 0.00001 0.00002 -3.17113 Z13 0.00025 0.00000 0.00000 0.00016 0.00012 0.00037 X14 2.94538 -0.00001 0.00000 -0.00013 -0.00009 2.94529 Y14 -7.22140 0.00002 0.00000 0.00007 0.00007 -7.22133 Z14 0.00103 0.00000 0.00000 0.00036 0.00034 0.00137 X15 -2.04028 -0.00006 0.00000 0.00006 0.00009 -2.04020 Y15 -3.16586 0.00008 0.00000 0.00028 0.00026 -3.16560 Z15 0.00093 0.00000 0.00000 -0.00017 -0.00015 0.00079 X16 -4.09105 0.00005 0.00000 0.00020 0.00022 -4.09083 Y16 -3.11215 -0.00003 0.00000 -0.00015 -0.00018 -3.11233 Z16 0.00117 0.00000 0.00000 -0.00031 -0.00028 0.00089 X17 -4.44941 0.00015 0.00000 -0.00043 -0.00042 -4.44983 Y17 1.65151 -0.00005 0.00000 -0.00098 -0.00101 1.65050 Z17 -0.00066 0.00006 0.00000 0.00049 0.00053 -0.00013 X18 -1.69116 0.00018 0.00000 0.00055 0.00054 -1.69062 Y18 6.07016 -0.00024 0.00000 0.00045 0.00042 6.07059 Z18 -0.00117 -0.00004 0.00000 0.00000 0.00002 -0.00115 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-5.274564D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 22:22:28 2010.