Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1780. 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 12-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; -------------------------------------- Acetaldehyde dimethyl acetal(CH3CH(OCH -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68596 0.18926 -1.74263 C -0.60809 0.20517 -0.22138 H 0.28546 -0.05391 -2.18311 H -0.98185 1.17751 -2.1064 H -1.42445 -0.54731 -2.07345 H -1.56079 0.54869 0.20879 C 0.46127 1.41584 1.51332 H -0.47756 1.89085 1.8378 H 1.28423 2.12106 1.6531 H 0.63302 0.52522 2.12958 C 0.71705 -1.79187 -0.04891 H 0.61075 -2.18994 -1.06754 H 0.82063 -2.63077 0.64406 H 1.61931 -1.17032 -0.00121 O -0.43812 -1.07262 0.36543 O 0.42383 1.09994 0.12907 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 -0.685960 0.189258 -1.742630 2 6 0 -0.608090 0.205169 -0.221383 3 1 0 0.285457 -0.053910 -2.183109 4 1 0 -0.981851 1.177510 -2.106400 5 1 0 -1.424454 -0.547312 -2.073451 6 1 0 -1.560786 0.548687 0.208786 7 6 0 0.461269 1.415844 1.513324 8 1 0 -0.477560 1.890851 1.837803 9 1 0 1.284232 2.121058 1.653097 10 1 0 0.633024 0.525220 2.129579 11 6 0 0.717048 -1.791868 -0.048909 12 1 0 0.610746 -2.189941 -1.067541 13 1 0 0.820628 -2.630775 0.644055 14 1 0 1.619309 -1.170323 -0.001206 15 8 0 -0.438120 -1.072622 0.365429 16 8 0 0.423826 1.099937 0.129067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523322 0.000000 3 H 1.093986 2.171156 0.000000 4 H 1.093856 2.153702 1.768714 0.000000 5 H 1.094235 2.159360 1.783050 1.781009 0.000000 6 H 2.168533 1.100309 3.081055 2.467928 2.535430 7 C 3.663590 2.370331 3.981797 3.904075 4.502765 8 H 3.969679 2.664358 4.531228 4.039789 4.705226 9 H 4.375440 3.281034 4.521561 4.489903 5.323940 10 H 4.104460 2.677651 4.365258 4.580045 4.800937 11 C 2.960065 2.402893 2.785961 3.992083 3.199019 12 H 2.792451 2.817463 2.431652 3.867210 2.802164 13 H 3.989820 3.291321 3.862577 5.031596 4.094637 14 H 3.193006 2.627120 2.790383 4.087810 3.734546 15 O 2.469348 1.416329 2.838377 3.386543 2.682712 16 O 2.358858 1.410062 2.587792 2.641829 3.313707 6 7 8 9 10 6 H 0.000000 7 C 2.557829 0.000000 8 H 2.372442 1.101053 0.000000 9 H 3.557038 1.092763 1.786344 0.000000 10 H 2.915956 1.096576 1.784230 1.788241 0.000000 11 C 3.276147 3.577068 4.306877 4.304592 3.181473 12 H 3.720840 4.436767 5.126237 5.142000 4.194541 13 H 3.996195 4.154502 4.853393 4.879857 3.493176 14 H 3.621063 3.212961 4.141208 3.698944 2.896182 15 O 1.978272 2.884272 3.309322 3.850217 2.610110 16 O 2.061290 1.420340 2.087539 2.026241 2.091915 11 12 13 14 15 11 C 0.000000 12 H 1.098806 0.000000 13 H 1.093020 1.779873 0.000000 14 H 1.096662 1.787146 1.785265 0.000000 15 O 1.422465 2.098077 2.022355 2.092123 0.000000 16 O 2.912076 3.505725 3.786934 2.569091 2.349218 16 16 O 0.000000 Stoichiometry C4H10O2 Framework group C1[X(C4H10O2)] Deg. of freedom 42 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 -0.968499 1.607688 -0.143069 2 6 0 -0.050215 0.530729 0.420336 3 1 0 -1.288043 1.359092 -1.159385 4 1 0 -0.435561 2.562122 -0.182481 5 1 0 -1.851489 1.719383 0.493487 6 1 0 0.345804 0.837146 1.400111 7 6 0 2.081896 -0.416226 0.000990 8 1 0 2.522430 0.034292 0.903919 9 1 0 2.839104 -0.449745 -0.786184 10 1 0 1.758247 -1.435859 0.241985 11 6 0 -1.358306 -1.316508 -0.386205 12 1 0 -2.289370 -0.798712 -0.655242 13 1 0 -1.604973 -2.330164 -0.060091 14 1 0 -0.711050 -1.368745 -1.269946 15 8 0 -0.699970 -0.693900 0.710317 16 8 0 1.010676 0.373536 -0.495128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4861945 3.0723982 2.1881544 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.830198768161 3.038089640707 -0.270361469419 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 -1.830198768161 3.038089640707 -0.270361469419 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 -1.830198768161 3.038089640707 -0.270361469419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.830198768161 3.038089640707 -0.270361469419 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.094892787878 1.002933088932 0.794320020408 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 -0.094892787878 1.002933088932 0.794320020408 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 -0.094892787878 1.002933088932 0.794320020408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.094892787878 1.002933088932 0.794320020408 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.434048923716 2.568311267040 -2.190919367242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.434048923716 2.568311267040 -2.190919367242 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.823091139752 4.841708349570 -0.344838286458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.823091139752 4.841708349570 -0.344838286458 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.498806537753 3.249162959922 0.932556121081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.498806537753 3.249162959922 0.932556121081 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 0.653475508269 1.581975961400 2.645825846357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 0.653475508269 1.581975961400 2.645825846357 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 3.934212477711 -0.786552665040 0.001871068152 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 18 SP 3 bf 40 - 43 3.934212477711 -0.786552665040 0.001871068152 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 19 SP 1 bf 44 - 47 3.934212477711 -0.786552665040 0.001871068152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 3.934212477711 -0.786552665040 0.001871068152 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 4.766702116895 0.064802942057 1.708160143304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 4.766702116895 0.064802942057 1.708160143304 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 5.365129249491 -0.849895288899 -1.485672783698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 5.365129249491 -0.849895288899 -1.485672783698 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 3.322605744228 -2.713380468046 0.457285816567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 3.322605744228 -2.713380468046 0.457285816567 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 27 S 6 bf 60 - 60 -2.566826021276 -2.487839442919 -0.729820833132 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 C11 Shell 28 SP 3 bf 61 - 64 -2.566826021276 -2.487839442919 -0.729820833132 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 C11 Shell 29 SP 1 bf 65 - 68 -2.566826021276 -2.487839442919 -0.729820833132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 30 D 1 bf 69 - 74 -2.566826021276 -2.487839442919 -0.729820833132 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -4.326281933841 -1.509347605445 -1.238228868704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -4.326281933841 -1.509347605445 -1.238228868704 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -3.032959153892 -4.403371887130 -0.113556228953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -3.032959153892 -4.403371887130 -0.113556228953 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 -1.343690674710 -2.586553363089 -2.399850332431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 -1.343690674710 -2.586553363089 -2.399850332431 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 37 S 6 bf 81 - 81 -1.322752121997 -1.311280193843 1.342304134860 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 O15 Shell 38 SP 3 bf 82 - 85 -1.322752121997 -1.311280193843 1.342304134860 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 O15 Shell 39 SP 1 bf 86 - 89 -1.322752121997 -1.311280193843 1.342304134860 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 40 D 1 bf 90 - 95 -1.322752121997 -1.311280193843 1.342304134860 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 41 S 6 bf 96 - 96 1.909901664797 0.705880619160 -0.935655981844 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 42 SP 3 bf 97 - 100 1.909901664797 0.705880619160 -0.935655981844 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 43 SP 1 bf 101 - 104 1.909901664797 0.705880619160 -0.935655981844 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 44 D 1 bf 105 - 110 1.909901664797 0.705880619160 -0.935655981844 0.8000000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) 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) 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) = -308.871267726 A.U. after 13 cycles Convg = 0.5275D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 50.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14759 -19.14429 -10.27679 -10.22288 -10.22104 Alpha occ. eigenvalues -- -10.17536 -1.05851 -0.99741 -0.75819 -0.69069 Alpha occ. eigenvalues -- -0.67533 -0.58101 -0.50456 -0.49986 -0.46776 Alpha occ. eigenvalues -- -0.43763 -0.42329 -0.41433 -0.39512 -0.37742 Alpha occ. eigenvalues -- -0.36439 -0.34855 -0.29362 -0.26794 -0.26015 Alpha virt. eigenvalues -- 0.09447 0.11711 0.13209 0.13706 0.14679 Alpha virt. eigenvalues -- 0.15963 0.16498 0.17730 0.18418 0.18867 Alpha virt. eigenvalues -- 0.19588 0.19831 0.24267 0.27242 0.28177 Alpha virt. eigenvalues -- 0.50005 0.51262 0.53459 0.54121 0.55056 Alpha virt. eigenvalues -- 0.56459 0.60644 0.61596 0.64284 0.68286 Alpha virt. eigenvalues -- 0.75129 0.80694 0.81700 0.84393 0.85956 Alpha virt. eigenvalues -- 0.86157 0.86747 0.88169 0.90043 0.90903 Alpha virt. eigenvalues -- 0.94878 0.96456 0.98298 0.99618 1.02465 Alpha virt. eigenvalues -- 1.09059 1.12401 1.16407 1.24293 1.29474 Alpha virt. eigenvalues -- 1.33970 1.38904 1.41681 1.49420 1.54212 Alpha virt. eigenvalues -- 1.59868 1.61161 1.72070 1.76429 1.77512 Alpha virt. eigenvalues -- 1.84648 1.93761 1.93953 2.01142 2.06567 Alpha virt. eigenvalues -- 2.07534 2.09273 2.13229 2.17414 2.18716 Alpha virt. eigenvalues -- 2.20401 2.22375 2.25770 2.30565 2.37602 Alpha virt. eigenvalues -- 2.41283 2.43375 2.50501 2.63934 2.68450 Alpha virt. eigenvalues -- 2.73024 2.89653 2.92661 2.97781 3.88995 Alpha virt. eigenvalues -- 3.97379 4.22585 4.25341 4.26777 4.50205 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14759 -19.14429 -10.27679 -10.22288 -10.22104 1 1 C 1S 0.00001 0.00001 0.00099 0.00001 -0.00009 2 2S 0.00014 0.00011 -0.00035 -0.00003 -0.00006 3 2PX 0.00009 0.00000 -0.00003 0.00006 -0.00003 4 2PY -0.00003 -0.00002 -0.00002 -0.00004 0.00019 5 2PZ -0.00002 0.00000 -0.00001 -0.00003 -0.00003 6 3S 0.00028 -0.00032 0.00549 0.00094 -0.00049 7 3PX -0.00033 -0.00025 0.00155 -0.00004 -0.00040 8 3PY -0.00003 0.00012 -0.00212 -0.00033 0.00009 9 3PZ 0.00021 0.00009 0.00044 0.00048 0.00033 10 4XX -0.00006 -0.00004 -0.00022 -0.00001 -0.00008 11 4YY -0.00001 -0.00004 -0.00014 0.00002 -0.00013 12 4ZZ 0.00000 0.00004 -0.00015 0.00002 -0.00005 13 4XY 0.00005 0.00001 0.00009 -0.00001 0.00003 14 4XZ 0.00002 -0.00001 -0.00009 -0.00001 0.00004 15 4YZ -0.00001 0.00002 0.00010 -0.00003 -0.00004 16 2 C 1S 0.00001 0.00000 0.99327 0.00001 0.00000 17 2S 0.00020 0.00016 0.04923 -0.00050 -0.00056 18 2PX 0.00021 -0.00012 0.00011 -0.00009 0.00010 19 2PY -0.00003 -0.00033 -0.00071 0.00007 -0.00002 20 2PZ -0.00028 0.00012 -0.00045 -0.00011 0.00017 21 3S -0.00160 -0.00141 -0.01993 0.00214 0.00245 22 3PX -0.00056 0.00049 0.00067 0.00177 -0.00059 23 3PY -0.00009 0.00113 0.00069 -0.00146 -0.00078 24 3PZ 0.00078 -0.00086 0.00192 0.00059 -0.00200 25 4XX 0.00017 0.00010 -0.00844 0.00005 -0.00008 26 4YY 0.00006 0.00023 -0.00850 -0.00007 0.00001 27 4ZZ 0.00017 0.00005 -0.00843 -0.00007 -0.00012 28 4XY 0.00000 0.00010 0.00007 -0.00005 0.00010 29 4XZ -0.00017 -0.00008 0.00001 -0.00010 -0.00004 30 4YZ -0.00001 -0.00010 0.00005 0.00003 0.00003 31 3 H 1S 0.00007 -0.00001 -0.00020 0.00003 0.00000 32 2S -0.00005 0.00013 -0.00029 0.00008 0.00006 33 4 H 1S 0.00006 0.00004 -0.00019 0.00001 0.00003 34 2S 0.00004 -0.00008 0.00007 0.00008 0.00020 35 5 H 1S -0.00002 0.00002 -0.00018 -0.00007 -0.00002 36 2S -0.00036 -0.00011 0.00017 -0.00017 -0.00028 37 6 H 1S 0.00003 0.00012 0.00007 -0.00024 0.00012 38 2S 0.00000 0.00020 0.00245 -0.00065 0.00065 39 7 C 1S 0.00001 0.00000 -0.00017 0.99294 -0.00003 40 2S 0.00023 -0.00002 -0.00048 0.04932 0.00007 41 2PX -0.00027 -0.00003 0.00006 -0.00067 0.00004 42 2PY 0.00024 0.00000 0.00000 0.00044 -0.00004 43 2PZ -0.00019 0.00003 -0.00011 -0.00012 0.00001 44 3S -0.00170 0.00011 0.00175 -0.01425 -0.00059 45 3PX 0.00052 0.00010 -0.00098 0.00041 0.00010 46 3PY -0.00054 -0.00013 0.00036 0.00007 0.00004 47 3PZ 0.00051 0.00002 0.00080 -0.00075 0.00004 48 4XX 0.00020 0.00000 0.00006 -0.00895 0.00000 49 4YY 0.00014 -0.00001 -0.00007 -0.00902 0.00002 50 4ZZ 0.00006 0.00002 -0.00013 -0.00904 0.00002 51 4XY -0.00017 0.00001 -0.00008 -0.00012 0.00001 52 4XZ 0.00012 -0.00003 -0.00001 0.00005 0.00000 53 4YZ -0.00009 0.00002 0.00000 -0.00006 0.00001 54 8 H 1S 0.00006 -0.00002 -0.00014 -0.00004 0.00003 55 2S 0.00001 0.00003 -0.00057 0.00281 0.00003 56 9 H 1S 0.00012 -0.00002 0.00003 -0.00020 0.00004 57 2S 0.00014 -0.00005 0.00042 0.00216 0.00004 58 10 H 1S 0.00004 0.00008 -0.00013 -0.00005 -0.00003 59 2S 0.00001 -0.00028 -0.00021 0.00280 0.00027 60 11 C 1S 0.00000 0.00001 -0.00020 0.00006 0.99294 61 2S -0.00003 0.00023 -0.00058 0.00007 0.04929 62 2PX 0.00002 0.00016 -0.00006 -0.00001 0.00038 63 2PY 0.00002 0.00013 -0.00016 -0.00002 0.00048 64 2PZ 0.00000 0.00034 0.00006 -0.00004 0.00053 65 3S 0.00020 -0.00172 0.00202 -0.00054 -0.01416 66 3PX -0.00002 -0.00037 0.00066 -0.00015 -0.00006 67 3PY -0.00006 -0.00024 0.00154 -0.00004 -0.00058 68 3PZ -0.00020 -0.00081 -0.00021 -0.00005 0.00039 69 4XX 0.00000 0.00008 -0.00005 0.00000 -0.00905 70 4YY 0.00002 0.00006 -0.00008 0.00002 -0.00901 71 4ZZ -0.00003 0.00025 -0.00011 0.00001 -0.00896 72 4XY -0.00001 0.00007 0.00017 -0.00002 0.00004 73 4XZ -0.00001 0.00014 0.00001 0.00000 0.00010 74 4YZ -0.00002 0.00013 0.00008 -0.00001 0.00007 75 12 H 1S -0.00003 0.00008 -0.00010 0.00002 -0.00008 76 2S -0.00001 -0.00002 -0.00060 0.00001 0.00282 77 13 H 1S -0.00002 0.00011 0.00005 0.00004 -0.00019 78 2S -0.00001 0.00010 0.00059 0.00001 0.00223 79 14 H 1S 0.00008 0.00005 -0.00024 -0.00001 -0.00005 80 2S -0.00037 0.00003 -0.00023 0.00021 0.00270 81 15 O 1S -0.00028 0.99272 -0.00016 0.00000 -0.00006 82 2S 0.00006 0.02584 -0.00046 0.00004 0.00006 83 2PX 0.00001 -0.00006 -0.00006 0.00001 0.00005 84 2PY 0.00003 0.00033 -0.00011 0.00001 0.00007 85 2PZ 0.00000 -0.00086 0.00000 0.00005 -0.00001 86 3S -0.00002 0.01262 0.00372 -0.00055 0.00085 87 3PX -0.00007 0.00015 0.00071 -0.00050 -0.00021 88 3PY -0.00015 0.00025 0.00098 -0.00028 -0.00041 89 3PZ -0.00007 -0.00014 0.00000 -0.00024 0.00057 90 4XX 0.00000 -0.00817 -0.00034 -0.00005 -0.00005 91 4YY 0.00001 -0.00821 -0.00063 0.00002 -0.00013 92 4ZZ 0.00003 -0.00824 -0.00030 0.00000 -0.00043 93 4XY -0.00004 -0.00006 -0.00025 -0.00005 -0.00024 94 4XZ 0.00008 -0.00004 -0.00001 -0.00001 -0.00029 95 4YZ 0.00001 -0.00001 0.00009 -0.00001 -0.00019 96 16 O 1S 0.99273 0.00030 -0.00018 -0.00006 0.00003 97 2S 0.02589 0.00011 -0.00052 0.00008 0.00014 98 2PX 0.00006 -0.00002 0.00014 -0.00007 -0.00004 99 2PY -0.00041 0.00002 0.00000 0.00001 0.00003 100 2PZ 0.00083 0.00002 -0.00005 0.00004 -0.00004 101 3S 0.01234 -0.00028 0.00412 0.00065 -0.00114 102 3PX -0.00017 0.00020 -0.00141 0.00028 0.00075 103 3PY 0.00000 -0.00017 0.00014 0.00023 -0.00012 104 3PZ 0.00018 -0.00008 0.00026 -0.00069 -0.00001 105 4XX -0.00822 0.00000 -0.00050 -0.00037 -0.00003 106 4YY -0.00816 0.00001 -0.00028 -0.00010 0.00008 107 4ZZ -0.00820 0.00005 -0.00058 -0.00013 0.00010 108 4XY 0.00006 -0.00003 0.00015 0.00036 0.00000 109 4XZ 0.00001 0.00008 0.00028 -0.00014 0.00001 110 4YZ 0.00004 0.00000 0.00001 0.00022 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17536 -1.05851 -0.99741 -0.75819 -0.69069 1 1 C 1S 0.99289 -0.01746 -0.00074 -0.13092 -0.07955 2 2S 0.05024 0.03039 0.00200 0.25129 0.15446 3 2PX 0.00005 0.01508 -0.00718 0.03554 -0.00248 4 2PY -0.00007 -0.01996 -0.00514 -0.03433 0.01222 5 2PZ 0.00001 0.00586 0.00443 0.02046 -0.01956 6 3S -0.01724 0.02685 -0.00194 0.20966 0.14088 7 3PX -0.00072 0.00406 -0.00613 -0.00117 -0.00355 8 3PY 0.00082 -0.00910 -0.00233 0.00096 0.00371 9 3PZ -0.00042 -0.00178 0.00253 0.00531 -0.00481 10 4XX -0.00919 0.00157 -0.00141 0.00071 0.00020 11 4YY -0.00920 0.00345 0.00127 0.00095 -0.00204 12 4ZZ -0.00917 -0.00020 0.00067 -0.00003 0.00005 13 4XY 0.00006 -0.00369 0.00051 -0.00204 0.00299 14 4XZ -0.00005 0.00129 -0.00002 0.00137 -0.00145 15 4YZ 0.00005 -0.00149 -0.00096 -0.00154 0.00334 16 2 C 1S -0.00122 -0.09259 -0.00364 -0.11693 0.03299 17 2S -0.00017 0.18407 0.00711 0.23999 -0.07287 18 2PX 0.00009 0.02493 -0.10188 -0.03970 0.00961 19 2PY -0.00009 -0.06372 -0.06101 0.07242 0.12077 20 2PZ 0.00007 -0.03450 0.05977 -0.02028 -0.10157 21 3S 0.00379 0.02838 0.00308 0.18194 -0.04167 22 3PX -0.00156 0.00004 0.00121 -0.00936 -0.00266 23 3PY 0.00192 0.01094 0.00296 0.02326 0.01886 24 3PZ -0.00042 0.01163 -0.00175 -0.00242 -0.02671 25 4XX -0.00022 0.00280 -0.00817 -0.00520 0.00544 26 4YY -0.00027 0.00064 0.01542 -0.00414 -0.00637 27 4ZZ -0.00018 -0.00269 -0.00735 0.00033 0.00349 28 4XY 0.00011 0.00505 0.01308 -0.00454 -0.01106 29 4XZ 0.00001 -0.00988 0.00957 0.00302 0.00096 30 4YZ 0.00011 0.00006 -0.00516 -0.00455 0.00337 31 3 H 1S -0.00002 0.00596 0.00022 0.07404 0.06333 32 2S 0.00270 0.00062 0.00072 0.01388 0.02343 33 4 H 1S -0.00004 0.00555 -0.00114 0.07733 0.05814 34 2S 0.00271 0.00049 -0.00069 0.01364 0.01915 35 5 H 1S -0.00004 0.00562 0.00231 0.07476 0.05136 36 2S 0.00268 -0.00026 0.00081 0.00909 0.01313 37 6 H 1S -0.00015 0.03160 0.00103 0.06850 -0.04163 38 2S -0.00007 0.00141 0.00073 0.01041 -0.01345 39 7 C 1S -0.00003 -0.04509 0.05194 0.08027 0.02776 40 2S -0.00011 0.08268 -0.09872 -0.15879 -0.05441 41 2PX -0.00003 -0.05174 0.05344 0.02155 -0.00287 42 2PY 0.00006 0.03405 -0.04082 -0.01992 0.00742 43 2PZ -0.00006 -0.01751 0.02275 0.02463 -0.01087 44 3S 0.00079 0.03226 -0.03779 -0.12454 -0.05352 45 3PX -0.00044 -0.00107 -0.00260 -0.00222 0.00116 46 3PY 0.00008 0.00017 0.00205 0.00148 0.00296 47 3PZ 0.00015 0.00318 -0.00117 0.00060 -0.00858 48 4XX 0.00003 0.00642 -0.00525 -0.00074 0.00004 49 4YY 0.00000 -0.00002 -0.00056 0.00040 0.00048 50 4ZZ -0.00003 -0.00312 0.00292 0.00029 -0.00024 51 4XY -0.00002 -0.00852 0.00943 0.00298 -0.00118 52 4XZ 0.00001 0.00403 -0.00498 -0.00281 0.00122 53 4YZ -0.00001 -0.00326 0.00364 0.00290 -0.00063 54 8 H 1S -0.00004 0.01436 -0.01828 -0.04223 -0.02203 55 2S -0.00010 0.00032 -0.00223 -0.00588 -0.00533 56 9 H 1S -0.00001 0.01371 -0.01861 -0.05080 -0.01732 57 2S 0.00012 0.00373 -0.00266 -0.01115 -0.00709 58 10 H 1S -0.00007 0.01578 -0.01649 -0.04389 -0.02252 59 2S -0.00011 0.00121 0.00151 -0.00928 -0.00490 60 11 C 1S 0.00003 -0.04049 -0.05597 0.06363 -0.15524 61 2S -0.00014 0.07366 0.10599 -0.12583 0.31007 62 2PX -0.00001 0.02930 0.03490 -0.01500 -0.02217 63 2PY -0.00011 0.02867 0.03558 0.00083 -0.02273 64 2PZ 0.00001 0.04047 0.05802 -0.03419 -0.01821 65 3S 0.00066 0.03096 0.04259 -0.09686 0.28079 66 3PX 0.00006 -0.00097 -0.00233 0.00023 -0.01060 67 3PY 0.00046 0.00316 -0.00084 0.00569 -0.00583 68 3PZ 0.00001 -0.00125 -0.00318 -0.00040 -0.02008 69 4XX -0.00007 -0.00050 -0.00168 0.00109 -0.00116 70 4YY -0.00007 -0.00044 -0.00082 0.00247 -0.00073 71 4ZZ -0.00006 0.00372 0.00583 -0.00319 -0.00112 72 4XY -0.00002 0.00489 0.00492 -0.00102 -0.00287 73 4XZ 0.00004 0.00615 0.00807 -0.00310 -0.00306 74 4YZ 0.00004 0.00597 0.00783 -0.00156 -0.00441 75 12 H 1S -0.00009 0.01268 0.01941 -0.03068 0.11249 76 2S -0.00012 -0.00242 0.00034 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0.00000 0.00000 0.00000 96 16 O 1S -0.00001 0.00002 -0.00001 0.00002 0.00000 97 2S 0.00015 -0.00038 0.00025 -0.00027 0.00000 98 2PX -0.00089 -0.00142 -0.00056 -0.00127 0.00001 99 2PY -0.00114 -0.00088 -0.00038 -0.00060 0.00001 100 2PZ 0.00047 -0.00138 0.00033 -0.00014 0.00000 101 3S 0.00406 -0.00881 0.00418 -0.00475 0.00001 102 3PX -0.00363 -0.00606 -0.00278 -0.00785 0.00022 103 3PY -0.00851 -0.00428 -0.00039 -0.00241 0.00025 104 3PZ 0.00451 -0.00854 0.00260 -0.00060 -0.00007 105 4XX 0.00003 0.00024 -0.00003 0.00008 0.00000 106 4YY -0.00008 0.00016 -0.00008 0.00003 0.00000 107 4ZZ 0.00000 -0.00009 0.00003 0.00004 0.00000 108 4XY -0.00005 0.00005 0.00001 0.00007 0.00000 109 4XZ -0.00005 0.00001 -0.00001 -0.00002 0.00000 110 4YZ -0.00006 -0.00003 -0.00001 -0.00001 0.00000 91 92 93 94 95 91 4YY 0.00115 92 4ZZ -0.00001 0.00269 93 4XY 0.00000 0.00000 0.00060 94 4XZ 0.00000 0.00000 0.00000 0.00112 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 96 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00003 -0.00011 -0.00003 -0.00008 0.00000 102 3PX 0.00003 -0.00007 0.00003 0.00002 -0.00003 103 3PY 0.00003 0.00010 0.00000 0.00003 -0.00002 104 3PZ -0.00005 -0.00010 -0.00003 -0.00003 0.00004 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 16 O 1S 2.07571 97 2S -0.04119 0.49731 98 2PX 0.00000 0.00000 0.58271 99 2PY 0.00000 0.00000 0.00000 0.75206 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.69676 101 3S -0.04221 0.45473 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.16382 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.25426 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.23145 105 4XX -0.00058 0.00095 0.00000 0.00000 0.00000 106 4YY -0.00041 -0.00497 0.00000 0.00000 0.00000 107 4ZZ -0.00038 -0.00555 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.81948 102 3PX 0.00000 0.19227 103 3PY 0.00000 0.00000 0.34741 104 3PZ 0.00000 0.00000 0.00000 0.31083 105 4XX -0.00084 0.00000 0.00000 0.00000 0.00088 106 4YY -0.00933 0.00000 0.00000 0.00000 0.00005 107 4ZZ -0.01643 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00096 107 4ZZ 0.00001 0.00282 108 4XY 0.00000 0.00000 0.00057 109 4XZ 0.00000 0.00000 0.00000 0.00123 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67991 3 2PX 0.71434 4 2PY 0.70949 5 2PZ 0.71958 6 3S 0.63348 7 3PX 0.32217 8 3PY 0.32748 9 3PZ 0.34868 10 4XX 0.00035 11 4YY 0.00210 12 4ZZ 0.00530 13 4XY 0.00810 14 4XZ 0.00858 15 4YZ 0.00291 16 2 C 1S 1.99231 17 2S 0.70605 18 2PX 0.63726 19 2PY 0.63092 20 2PZ 0.70301 21 3S 0.39782 22 3PX 0.15505 23 3PY 0.14811 24 3PZ 0.19946 25 4XX 0.00048 26 4YY 0.00450 27 4ZZ 0.00842 28 4XY 0.02345 29 4XZ 0.02265 30 4YZ 0.01532 31 3 H 1S 0.52526 32 2S 0.31520 33 4 H 1S 0.52479 34 2S 0.31670 35 5 H 1S 0.52518 36 2S 0.32009 37 6 H 1S 0.54339 38 2S 0.33847 39 7 C 1S 1.99182 40 2S 0.68852 41 2PX 0.64089 42 2PY 0.69958 43 2PZ 0.72920 44 3S 0.57242 45 3PX 0.22918 46 3PY 0.28525 47 3PZ 0.31484 48 4XX 0.00309 49 4YY 0.00792 50 4ZZ 0.00435 51 4XY 0.01258 52 4XZ 0.01702 53 4YZ 0.00745 54 8 H 1S 0.53241 55 2S 0.33568 56 9 H 1S 0.53249 57 2S 0.31184 58 10 H 1S 0.53128 59 2S 0.31695 60 11 C 1S 1.99180 61 2S 0.68616 62 2PX 0.70781 63 2PY 0.70787 64 2PZ 0.65592 65 3S 0.57702 66 3PX 0.29279 67 3PY 0.30740 68 3PZ 0.23484 69 4XX 0.00434 70 4YY 0.00632 71 4ZZ 0.00541 72 4XY 0.00863 73 4XZ 0.01710 74 4YZ 0.01033 75 12 H 1S 0.53390 76 2S 0.32956 77 13 H 1S 0.53247 78 2S 0.31243 79 14 H 1S 0.53051 80 2S 0.31789 81 15 O 1S 1.99237 82 2S 0.89513 83 2PX 1.03847 84 2PY 0.91589 85 2PZ 0.96342 86 3S 0.98788 87 3PX 0.60968 88 3PY 0.49153 89 3PZ 0.56461 90 4XX -0.00607 91 4YY 0.00487 92 4ZZ -0.00343 93 4XY 0.00456 94 4XZ 0.00528 95 4YZ 0.00652 96 16 O 1S 1.99238 97 2S 0.89384 98 2PX 0.86648 99 2PY 1.05552 100 2PZ 0.99804 101 3S 0.99851 102 3PX 0.43740 103 3PY 0.63016 104 3PZ 0.58177 105 4XX 0.00903 106 4YY -0.00919 107 4ZZ -0.00678 108 4XY 0.00493 109 4XZ 0.00941 110 4YZ 0.00434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188463 0.363644 0.364768 0.356273 0.359949 -0.058622 2 C 0.363644 4.575128 -0.024191 -0.019153 -0.027647 0.383597 3 H 0.364768 -0.024191 0.549344 -0.027250 -0.027710 0.005329 4 H 0.356273 -0.019153 -0.027250 0.554931 -0.025822 -0.002721 5 H 0.359949 -0.027647 -0.027710 -0.025822 0.561946 -0.000690 6 H -0.058622 0.383597 0.005329 -0.002721 -0.000690 0.648766 7 C 0.007169 -0.032790 -0.000066 -0.000205 -0.000236 -0.008397 8 H -0.000007 -0.008842 0.000039 -0.000043 0.000005 0.013735 9 H -0.000265 0.005469 0.000004 -0.000011 0.000003 -0.000120 10 H 0.000278 -0.008238 -0.000026 -0.000002 0.000015 -0.001986 11 C -0.008993 -0.033106 0.002894 0.000122 -0.000762 0.007274 12 H 0.005278 -0.004686 -0.000113 -0.000245 0.000238 -0.000177 13 H -0.000005 0.004917 -0.000015 0.000000 -0.000042 -0.000197 14 H -0.001612 -0.009246 0.001033 0.000012 0.000246 0.000348 15 O -0.043468 0.249787 -0.003749 0.003160 0.002247 -0.058244 16 O -0.058527 0.230154 0.000162 0.002448 0.003526 -0.046037 7 8 9 10 11 12 1 C 0.007169 -0.000007 -0.000265 0.000278 -0.008993 0.005278 2 C -0.032790 -0.008842 0.005469 -0.008238 -0.033106 -0.004686 3 H -0.000066 0.000039 0.000004 -0.000026 0.002894 -0.000113 4 H -0.000205 -0.000043 -0.000011 -0.000002 0.000122 -0.000245 5 H -0.000236 0.000005 0.000003 0.000015 -0.000762 0.000238 6 H -0.008397 0.013735 -0.000120 -0.001986 0.007274 -0.000177 7 C 4.884067 0.362368 0.383687 0.367004 0.000100 0.000067 8 H 0.362368 0.619264 -0.033265 -0.046766 0.000080 -0.000002 9 H 0.383687 -0.033265 0.556487 -0.034335 -0.000045 0.000003 10 H 0.367004 -0.046766 -0.034335 0.597860 0.000455 0.000108 11 C 0.000100 0.000080 -0.000045 0.000455 4.897346 0.365248 12 H 0.000067 -0.000002 0.000003 0.000108 0.365248 0.621525 13 H -0.000057 0.000001 -0.000005 -0.000042 0.385988 -0.037276 14 H -0.000127 0.000144 -0.000032 -0.001890 0.363513 -0.046753 15 O -0.002009 -0.001173 0.000052 0.012579 0.240237 -0.039230 16 O 0.243503 -0.037444 -0.033302 -0.036782 -0.006593 -0.000525 13 14 15 16 1 C -0.000005 -0.001612 -0.043468 -0.058527 2 C 0.004917 -0.009246 0.249787 0.230154 3 H -0.000015 0.001033 -0.003749 0.000162 4 H 0.000000 0.000012 0.003160 0.002448 5 H -0.000042 0.000246 0.002247 0.003526 6 H -0.000197 0.000348 -0.058244 -0.046037 7 C -0.000057 -0.000127 -0.002009 0.243503 8 H 0.000001 0.000144 -0.001173 -0.037444 9 H -0.000005 -0.000032 0.000052 -0.033302 10 H -0.000042 -0.001890 0.012579 -0.036782 11 C 0.385988 0.363513 0.240237 -0.006593 12 H -0.037276 -0.046753 -0.039230 -0.000525 13 H 0.557494 -0.031714 -0.034155 0.000003 14 H -0.031714 0.595894 -0.036829 0.015409 15 O -0.034155 -0.036829 8.240668 -0.059154 16 O 0.000003 0.015409 -0.059154 8.249004 Mulliken atomic charges: 1 1 C -0.474324 2 C 0.355202 3 H 0.159545 4 H 0.158507 5 H 0.154735 6 H 0.118141 7 C -0.204078 8 H 0.131906 9 H 0.155676 10 H 0.151768 11 C -0.213758 12 H 0.136540 13 H 0.155104 14 H 0.151603 15 O -0.470720 16 O -0.465847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001537 2 C 0.473343 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.235272 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.229488 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.470720 16 O -0.465847 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.027194 2 C 0.998822 3 H 0.000515 4 H -0.001734 5 H -0.012025 6 H -0.099992 7 C 0.511742 8 H -0.065330 9 H -0.027266 10 H -0.040744 11 C 0.476763 12 H -0.061503 13 H -0.023882 14 H -0.028381 15 O -0.790020 16 O -0.809771 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040437 2 C 0.898830 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.378401 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.362997 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.790020 16 O -0.809771 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0446 Y= -0.0939 Z= -0.2238 Tot= 0.2468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7722 YY= -36.4164 ZZ= -39.3542 XY= -0.8990 XZ= 2.1625 YZ= 2.3503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0754 YY= 0.4312 ZZ= -2.5066 XY= -0.8990 XZ= 2.1625 YZ= 2.3503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7056 YYY= -3.8015 ZZZ= -0.0936 XYY= -1.9189 XXY= -4.1369 XXZ= -1.0550 XZZ= 1.3785 YZZ= 0.7139 YYZ= -0.0537 XYZ= -0.1121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.5453 YYYY= -287.8467 ZZZZ= -101.7869 XXXY= 0.8067 XXXZ= -7.0190 YYYX= 10.4525 YYYZ= -2.4060 ZZZX= -1.8544 ZZZY= 0.2697 XXYY= -121.1677 XXZZ= -88.5322 YYZZ= -68.4835 XXYZ= 2.2032 YYXZ= -1.0708 ZZXY= -0.4016 N-N= 2.703151257976D+02 E-N=-1.261666241321D+03 KE= 3.060823473975D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14759 29.02671 2 (A)--O -19.14429 29.02670 3 (A)--O -10.27679 15.89265 4 (A)--O -10.22288 15.88446 5 (A)--O -10.22104 15.88441 6 (A)--O -10.17536 15.88098 7 (A)--O -1.05851 2.35640 8 (A)--O -0.99741 2.64142 9 (A)--O -0.75819 1.56146 10 (A)--O -0.69069 1.54183 11 (A)--O -0.67533 1.55160 12 (A)--O -0.58101 1.63883 13 (A)--O -0.50456 1.46604 14 (A)--O -0.49986 1.46168 15 (A)--O -0.46776 1.30715 16 (A)--O -0.43763 1.14021 17 (A)--O -0.42329 1.17492 18 (A)--O -0.41433 1.50368 19 (A)--O -0.39512 1.05927 20 (A)--O -0.37742 1.34983 21 (A)--O -0.36439 1.31338 22 (A)--O -0.34855 1.81202 23 (A)--O -0.29362 2.11658 24 (A)--O -0.26794 2.18336 25 (A)--O -0.26015 2.26562 26 (A)--V 0.09447 0.99400 27 (A)--V 0.11711 1.02380 28 (A)--V 0.13209 1.53687 29 (A)--V 0.13706 1.46471 30 (A)--V 0.14679 1.42854 31 (A)--V 0.15963 0.97986 32 (A)--V 0.16498 0.97903 33 (A)--V 0.17730 1.15819 34 (A)--V 0.18418 1.05586 35 (A)--V 0.18867 1.14305 36 (A)--V 0.19588 1.42311 37 (A)--V 0.19831 1.40077 38 (A)--V 0.24267 1.82835 39 (A)--V 0.27242 2.67485 40 (A)--V 0.28177 1.84930 41 (A)--V 0.50005 2.13510 42 (A)--V 0.51262 1.99276 43 (A)--V 0.53459 2.09224 44 (A)--V 0.54121 2.07459 45 (A)--V 0.55056 1.90568 46 (A)--V 0.56459 2.02465 47 (A)--V 0.60644 2.01667 48 (A)--V 0.61596 2.33424 49 (A)--V 0.64284 2.36084 50 (A)--V 0.68286 2.19147 51 (A)--V 0.75129 2.21978 52 (A)--V 0.80694 2.23922 53 (A)--V 0.81700 2.38419 54 (A)--V 0.84393 2.59395 55 (A)--V 0.85956 2.69242 56 (A)--V 0.86157 2.67947 57 (A)--V 0.86747 2.50882 58 (A)--V 0.88169 2.64545 59 (A)--V 0.90043 2.62665 60 (A)--V 0.90903 2.53600 61 (A)--V 0.94878 2.65855 62 (A)--V 0.96456 2.67587 63 (A)--V 0.98298 2.72623 64 (A)--V 0.99618 2.64090 65 (A)--V 1.02465 2.84558 66 (A)--V 1.09059 2.90550 67 (A)--V 1.12401 2.97346 68 (A)--V 1.16407 3.41115 69 (A)--V 1.24293 2.55536 70 (A)--V 1.29474 2.80226 71 (A)--V 1.33970 2.51552 72 (A)--V 1.38904 2.53075 73 (A)--V 1.41681 2.56278 74 (A)--V 1.49420 2.62195 75 (A)--V 1.54212 2.66117 76 (A)--V 1.59868 2.91988 77 (A)--V 1.61161 2.80911 78 (A)--V 1.72070 2.96882 79 (A)--V 1.76429 2.95416 80 (A)--V 1.77512 2.96735 81 (A)--V 1.84648 3.20627 82 (A)--V 1.93761 3.50596 83 (A)--V 1.93953 3.25373 84 (A)--V 2.01142 3.58282 85 (A)--V 2.06567 3.97816 86 (A)--V 2.07534 3.71240 87 (A)--V 2.09273 3.53642 88 (A)--V 2.13229 3.50709 89 (A)--V 2.17414 3.63299 90 (A)--V 2.18716 3.54093 91 (A)--V 2.20401 3.54590 92 (A)--V 2.22375 3.68354 93 (A)--V 2.25770 3.59812 94 (A)--V 2.30565 3.67809 95 (A)--V 2.37602 3.76012 96 (A)--V 2.41283 3.81728 97 (A)--V 2.43375 3.78912 98 (A)--V 2.50501 4.01830 99 (A)--V 2.63934 3.97561 100 (A)--V 2.68450 4.38961 101 (A)--V 2.73024 4.32592 102 (A)--V 2.89653 4.57343 103 (A)--V 2.92661 4.63877 104 (A)--V 2.97781 4.67937 105 (A)--V 3.88995 10.66800 106 (A)--V 3.97379 10.79128 107 (A)--V 4.22585 10.23391 108 (A)--V 4.25341 10.17475 109 (A)--V 4.26777 10.27005 110 (A)--V 4.50205 10.48370 Total kinetic energy from orbitals= 3.060823473976D+02 Exact polarizability: 55.633 0.083 51.462 0.902 1.781 44.160 Approx polarizability: 67.051 1.596 64.487 0.054 0.630 64.203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002166 0.000001954 -0.000050531 2 6 0.000023213 -0.000007342 0.000051700 3 1 -0.000008796 -0.000000505 -0.000002235 4 1 -0.000012223 -0.000001044 0.000007814 5 1 -0.000011882 -0.000003233 0.000018088 6 1 -0.000013719 0.000007582 0.000003637 7 6 0.000004386 -0.000005814 -0.000089863 8 1 0.000005700 0.000007968 0.000010701 9 1 0.000015383 0.000005926 -0.000004564 10 1 0.000016769 -0.000002797 0.000010137 11 6 -0.000049849 0.000024912 0.000017901 12 1 -0.000007082 -0.000008068 -0.000004884 13 1 0.000008907 -0.000006119 0.000005907 14 1 0.000006745 -0.000002804 -0.000004624 15 8 0.000038776 0.000011585 -0.000025556 16 8 -0.000014162 -0.000022201 0.000056371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089863 RMS 0.000023200 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000002( 17) -0.000051( 33) 2 C 0.000023( 2) -0.000007( 18) 0.000052( 34) 3 H -0.000009( 3) -0.000001( 19) -0.000002( 35) 4 H -0.000012( 4) -0.000001( 20) 0.000008( 36) 5 H -0.000012( 5) -0.000003( 21) 0.000018( 37) 6 H -0.000014( 6) 0.000008( 22) 0.000004( 38) 7 C 0.000004( 7) -0.000006( 23) -0.000090( 39) 8 H 0.000006( 8) 0.000008( 24) 0.000011( 40) 9 H 0.000015( 9) 0.000006( 25) -0.000005( 41) 10 H 0.000017( 10) -0.000003( 26) 0.000010( 42) 11 C -0.000050( 11) 0.000025( 27) 0.000018( 43) 12 H -0.000007( 12) -0.000008( 28) -0.000005( 44) 13 H 0.000009( 13) -0.000006( 29) 0.000006( 45) 14 H 0.000007( 14) -0.000003( 30) -0.000005( 46) 15 O 0.000039( 15) 0.000012( 31) -0.000026( 47) 16 O -0.000014( 16) -0.000022( 32) 0.000056( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000089863 RMS 0.000023200 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871333881 A.U. after 9 cycles Convg = 0.4700D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15002 -19.14253 -10.27656 -10.22856 -10.21733 Alpha occ. eigenvalues -- -10.17279 -1.05908 -0.99753 -0.75779 -0.68808 Alpha occ. eigenvalues -- -0.67827 -0.58046 -0.50588 -0.49907 -0.46844 Alpha occ. eigenvalues -- -0.43911 -0.42442 -0.41250 -0.39259 -0.37591 Alpha occ. eigenvalues -- -0.36497 -0.34898 -0.29361 -0.26989 -0.25877 Alpha virt. eigenvalues -- 0.09410 0.11749 0.13021 0.13769 0.14569 Alpha virt. eigenvalues -- 0.15806 0.16498 0.17914 0.18596 0.18802 Alpha virt. eigenvalues -- 0.19564 0.19964 0.24432 0.27244 0.28205 Alpha virt. eigenvalues -- 0.49882 0.51343 0.53461 0.53912 0.55179 Alpha virt. eigenvalues -- 0.56548 0.60693 0.61491 0.64303 0.68502 Alpha virt. eigenvalues -- 0.75025 0.80570 0.81887 0.84072 0.85378 Alpha virt. eigenvalues -- 0.86393 0.87078 0.88428 0.90285 0.90878 Alpha virt. eigenvalues -- 0.94552 0.96553 0.98399 0.99874 1.02353 Alpha virt. eigenvalues -- 1.09056 1.12385 1.16395 1.24431 1.29477 Alpha virt. eigenvalues -- 1.33793 1.38920 1.41792 1.49073 1.54409 Alpha virt. eigenvalues -- 1.59764 1.61263 1.72003 1.76431 1.77605 Alpha virt. eigenvalues -- 1.84769 1.93822 1.94014 2.01106 2.06356 Alpha virt. eigenvalues -- 2.07598 2.09147 2.12986 2.17491 2.18733 Alpha virt. eigenvalues -- 2.20642 2.22306 2.25828 2.30603 2.37705 Alpha virt. eigenvalues -- 2.41408 2.43287 2.50476 2.63886 2.68422 Alpha virt. eigenvalues -- 2.73061 2.89715 2.92651 2.97688 3.88957 Alpha virt. eigenvalues -- 3.97353 4.22790 4.24874 4.27065 4.50259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184758 0.364944 0.365714 0.355150 0.362043 -0.058424 2 C 0.364944 4.576744 -0.024416 -0.019624 -0.027460 0.383332 3 H 0.365714 -0.024416 0.545159 -0.027427 -0.026777 0.005306 4 H 0.355150 -0.019624 -0.027427 0.560391 -0.025572 -0.002734 5 H 0.362043 -0.027460 -0.026777 -0.025572 0.550913 -0.000722 6 H -0.058424 0.383332 0.005306 -0.002734 -0.000722 0.652318 7 C 0.007253 -0.032570 -0.000065 -0.000219 -0.000236 -0.008921 8 H -0.000010 -0.008716 0.000040 -0.000044 0.000005 0.013883 9 H -0.000265 0.005519 0.000004 -0.000012 0.000003 -0.000116 10 H 0.000275 -0.007983 -0.000025 -0.000003 0.000015 -0.001963 11 C -0.008703 -0.033206 0.002872 0.000121 -0.000759 0.007221 12 H 0.005237 -0.004664 -0.000125 -0.000239 0.000227 -0.000179 13 H -0.000004 0.004909 -0.000016 0.000000 -0.000041 -0.000199 14 H -0.001607 -0.009473 0.001015 0.000013 0.000244 0.000341 15 O -0.043695 0.252073 -0.003700 0.003189 0.002148 -0.058311 16 O -0.058280 0.226729 0.000036 0.002457 0.003467 -0.046462 7 8 9 10 11 12 1 C 0.007253 -0.000010 -0.000265 0.000275 -0.008703 0.005237 2 C -0.032570 -0.008716 0.005519 -0.007983 -0.033206 -0.004664 3 H -0.000065 0.000040 0.000004 -0.000025 0.002872 -0.000125 4 H -0.000219 -0.000044 -0.000012 -0.000003 0.000121 -0.000239 5 H -0.000236 0.000005 0.000003 0.000015 -0.000759 0.000227 6 H -0.008921 0.013883 -0.000116 -0.001963 0.007221 -0.000179 7 C 4.881526 0.360424 0.382364 0.367334 0.000089 0.000068 8 H 0.360424 0.628391 -0.034462 -0.047234 0.000083 -0.000002 9 H 0.382364 -0.034462 0.567449 -0.034842 -0.000044 0.000003 10 H 0.367334 -0.047234 -0.034842 0.597015 0.000449 0.000107 11 C 0.000089 0.000083 -0.000044 0.000449 4.899036 0.367985 12 H 0.000068 -0.000002 0.000003 0.000107 0.367985 0.608196 13 H -0.000059 0.000001 -0.000005 -0.000043 0.386187 -0.036041 14 H -0.000128 0.000146 -0.000033 -0.001899 0.362217 -0.046291 15 O -0.001951 -0.001193 0.000056 0.012823 0.239105 -0.038647 16 O 0.245366 -0.037853 -0.033809 -0.036871 -0.006655 -0.000513 13 14 15 16 1 C -0.000004 -0.001607 -0.043695 -0.058280 2 C 0.004909 -0.009473 0.252073 0.226729 3 H -0.000016 0.001015 -0.003700 0.000036 4 H 0.000000 0.000013 0.003189 0.002457 5 H -0.000041 0.000244 0.002148 0.003467 6 H -0.000199 0.000341 -0.058311 -0.046462 7 C -0.000059 -0.000128 -0.001951 0.245366 8 H 0.000001 0.000146 -0.001193 -0.037853 9 H -0.000005 -0.000033 0.000056 -0.033809 10 H -0.000043 -0.001899 0.012823 -0.036871 11 C 0.386187 0.362217 0.239105 -0.006655 12 H -0.036041 -0.046291 -0.038647 -0.000513 13 H 0.553346 -0.032027 -0.033928 0.000004 14 H -0.032027 0.601731 -0.036976 0.015204 15 O -0.033928 -0.036976 8.238594 -0.058977 16 O 0.000004 0.015204 -0.058977 8.251735 Mulliken atomic charges: 1 1 C -0.474386 2 C 0.353863 3 H 0.162404 4 H 0.154553 5 H 0.162501 6 H 0.115629 7 C -0.200275 8 H 0.126543 9 H 0.148189 10 H 0.152844 11 C -0.215996 12 H 0.144878 13 H 0.157914 14 H 0.147524 15 O -0.470608 16 O -0.465578 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005072 2 C 0.469493 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.227302 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.234319 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.470608 16 O -0.465578 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.028676 2 C 1.000512 3 H 0.003050 4 H -0.004433 5 H -0.005396 6 H -0.102406 7 C 0.513593 8 H -0.070665 9 H -0.034629 10 H -0.040271 11 C 0.475503 12 H -0.053984 13 H -0.020885 14 H -0.031638 15 O -0.790198 16 O -0.809476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035455 2 C 0.898105 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.368027 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.368997 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.790198 16 O -0.809476 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2226 Y= -0.0943 Z= -0.2282 Tot= 0.3324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7947 YY= -36.3665 ZZ= -39.3849 XY= -0.9012 XZ= 2.1896 YZ= 2.3352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0540 YY= 0.4822 ZZ= -2.5362 XY= -0.9012 XZ= 2.1896 YZ= 2.3352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6640 YYY= -3.9291 ZZZ= -0.1233 XYY= -2.3742 XXY= -4.0358 XXZ= -1.0839 XZZ= 1.0854 YZZ= 0.7469 YYZ= -0.0287 XYZ= -0.1764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.0327 YYYY= -287.6232 ZZZZ= -101.9250 XXXY= 1.1678 XXXZ= -6.6154 YYYX= 10.4107 YYYZ= -2.4051 ZZZX= -1.8138 ZZZY= 0.1819 XXYY= -120.5574 XXZZ= -88.7010 YYZZ= -68.4553 XXYZ= 2.2481 YYXZ= -1.0714 ZZXY= -0.4331 N-N= 2.703151257976D+02 E-N=-1.261667849992D+03 KE= 3.060827311673D+02 Exact polarizability: 55.641 0.078 51.465 0.902 1.777 44.183 Approx polarizability: 67.045 1.585 64.516 0.071 0.604 64.206 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069532 -0.000079897 0.000000504 2 6 -0.002397540 -0.000468641 0.000904084 3 1 -0.000085915 0.000026085 0.000116879 4 1 -0.000034878 0.000125901 0.000019462 5 1 0.000152406 -0.000051999 -0.000126691 6 1 0.000163098 0.000066846 0.000050942 7 6 -0.001437657 0.000535448 -0.000475186 8 1 0.000116810 0.000024811 0.000291025 9 1 0.000184950 -0.000050519 -0.000232559 10 1 0.000003558 -0.000051231 0.000086215 11 6 -0.000957914 -0.000177273 -0.000467034 12 1 0.000268670 -0.000201825 0.000163811 13 1 -0.000068925 0.000134836 0.000004030 14 1 0.000055555 -0.000017974 -0.000067659 15 8 0.001577173 0.000773039 0.000115917 16 8 0.002391078 -0.000587606 -0.000383738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397540 RMS 0.000650906 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871400247 A.U. after 9 cycles Convg = 0.4708D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14608 -19.14519 -10.27703 -10.22476 -10.21721 Alpha occ. eigenvalues -- -10.17794 -1.05813 -0.99718 -0.75878 -0.69351 Alpha occ. eigenvalues -- -0.67218 -0.58162 -0.50334 -0.50069 -0.46760 Alpha occ. eigenvalues -- -0.43671 -0.42208 -0.41568 -0.39752 -0.37875 Alpha occ. eigenvalues -- -0.36395 -0.34790 -0.29350 -0.26678 -0.26067 Alpha virt. eigenvalues -- 0.09336 0.11704 0.13256 0.13681 0.14765 Alpha virt. eigenvalues -- 0.15653 0.16833 0.17672 0.18108 0.19124 Alpha virt. eigenvalues -- 0.19657 0.19785 0.24114 0.27238 0.28174 Alpha virt. eigenvalues -- 0.50025 0.51193 0.53455 0.54314 0.54941 Alpha virt. eigenvalues -- 0.56387 0.60611 0.61726 0.64291 0.68067 Alpha virt. eigenvalues -- 0.75203 0.80843 0.81501 0.84637 0.85910 Alpha virt. eigenvalues -- 0.86420 0.86571 0.87909 0.89771 0.90997 Alpha virt. eigenvalues -- 0.95050 0.96500 0.98179 0.99373 1.02610 Alpha virt. eigenvalues -- 1.09062 1.12410 1.16427 1.24152 1.29466 Alpha virt. eigenvalues -- 1.34144 1.38880 1.41581 1.49763 1.54015 Alpha virt. eigenvalues -- 1.59972 1.61058 1.72137 1.76414 1.77430 Alpha virt. eigenvalues -- 1.84526 1.93683 1.93901 2.01173 2.06590 Alpha virt. eigenvalues -- 2.07650 2.09393 2.13454 2.17343 2.18701 Alpha virt. eigenvalues -- 2.20160 2.22438 2.25719 2.30535 2.37491 Alpha virt. eigenvalues -- 2.41153 2.43478 2.50530 2.63984 2.68476 Alpha virt. eigenvalues -- 2.72986 2.89587 2.92670 2.97879 3.89020 Alpha virt. eigenvalues -- 3.97413 4.22356 4.25760 4.26558 4.50152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192523 0.362182 0.363792 0.357366 0.357678 -0.058821 2 C 0.362182 4.573921 -0.023961 -0.018685 -0.027823 0.383828 3 H 0.363792 -0.023961 0.553557 -0.027074 -0.028656 0.005353 4 H 0.357366 -0.018685 -0.027074 0.549502 -0.026072 -0.002710 5 H 0.357678 -0.027823 -0.028656 -0.026072 0.573199 -0.000658 6 H -0.058821 0.383828 0.005353 -0.002710 -0.000658 0.645244 7 C 0.007087 -0.033019 -0.000067 -0.000192 -0.000235 -0.007873 8 H -0.000004 -0.008958 0.000039 -0.000042 0.000005 0.013595 9 H -0.000265 0.005418 0.000003 -0.000011 0.000003 -0.000124 10 H 0.000281 -0.008488 -0.000026 -0.000001 0.000016 -0.002011 11 C -0.009287 -0.033003 0.002917 0.000123 -0.000765 0.007326 12 H 0.005317 -0.004704 -0.000100 -0.000252 0.000249 -0.000175 13 H -0.000007 0.004925 -0.000015 0.000000 -0.000043 -0.000195 14 H -0.001618 -0.009014 0.001052 0.000012 0.000248 0.000356 15 O -0.043230 0.247416 -0.003800 0.003131 0.002348 -0.058184 16 O -0.058768 0.233484 0.000294 0.002438 0.003586 -0.045613 7 8 9 10 11 12 1 C 0.007087 -0.000004 -0.000265 0.000281 -0.009287 0.005317 2 C -0.033019 -0.008958 0.005418 -0.008488 -0.033003 -0.004704 3 H -0.000067 0.000039 0.000003 -0.000026 0.002917 -0.000100 4 H -0.000192 -0.000042 -0.000011 -0.000001 0.000123 -0.000252 5 H -0.000235 0.000005 0.000003 0.000016 -0.000765 0.000249 6 H -0.007873 0.013595 -0.000124 -0.002011 0.007326 -0.000175 7 C 4.887013 0.364195 0.384861 0.366655 0.000112 0.000066 8 H 0.364195 0.610296 -0.032088 -0.046309 0.000078 -0.000002 9 H 0.384861 -0.032088 0.545753 -0.033832 -0.000046 0.000003 10 H 0.366655 -0.046309 -0.033832 0.598721 0.000462 0.000109 11 C 0.000112 0.000078 -0.000046 0.000462 4.895948 0.362297 12 H 0.000066 -0.000002 0.000003 0.000109 0.362297 0.635151 13 H -0.000055 0.000001 -0.000005 -0.000040 0.385786 -0.038531 14 H -0.000127 0.000143 -0.000032 -0.001881 0.364761 -0.047215 15 O -0.002063 -0.001154 0.000049 0.012343 0.241327 -0.039817 16 O 0.241532 -0.037038 -0.032797 -0.036699 -0.006526 -0.000536 13 14 15 16 1 C -0.000007 -0.001618 -0.043230 -0.058768 2 C 0.004925 -0.009014 0.247416 0.233484 3 H -0.000015 0.001052 -0.003800 0.000294 4 H 0.000000 0.000012 0.003131 0.002438 5 H -0.000043 0.000248 0.002348 0.003586 6 H -0.000195 0.000356 -0.058184 -0.045613 7 C -0.000055 -0.000127 -0.002063 0.241532 8 H 0.000001 0.000143 -0.001154 -0.037038 9 H -0.000005 -0.000032 0.000049 -0.032797 10 H -0.000040 -0.001881 0.012343 -0.036699 11 C 0.385786 0.364761 0.241327 -0.006526 12 H -0.038531 -0.047215 -0.039817 -0.000536 13 H 0.561658 -0.031401 -0.034384 0.000002 14 H -0.031401 0.590107 -0.036690 0.015617 15 O -0.034384 -0.036690 8.242816 -0.059335 16 O 0.000002 0.015617 -0.059335 8.246375 Mulliken atomic charges: 1 1 C -0.474226 2 C 0.356483 3 H 0.156693 4 H 0.162467 5 H 0.146922 6 H 0.120664 7 C -0.207890 8 H 0.137244 9 H 0.163110 10 H 0.150702 11 C -0.211510 12 H 0.128141 13 H 0.152303 14 H 0.155684 15 O -0.470773 16 O -0.466014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008144 2 C 0.477147 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.243166 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.224617 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.470773 16 O -0.466014 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025756 2 C 0.996927 3 H -0.001990 4 H 0.001003 5 H -0.018698 6 H -0.097544 7 C 0.509886 8 H -0.060016 9 H -0.019945 10 H -0.041247 11 C 0.478103 12 H -0.069101 13 H -0.026841 14 H -0.025215 15 O -0.789710 16 O -0.809855 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045441 2 C 0.899383 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.388677 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.356945 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.789710 16 O -0.809855 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3119 Y= -0.0935 Z= -0.2195 Tot= 0.3927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7539 YY= -36.4666 ZZ= -39.3243 XY= -0.8964 XZ= 2.1352 YZ= 2.3649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0944 YY= 0.3816 ZZ= -2.4760 XY= -0.8964 XZ= 2.1352 YZ= 2.3649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7461 YYY= -3.6743 ZZZ= -0.0636 XYY= -1.4633 XXY= -4.2380 XXZ= -1.0250 XZZ= 1.6710 YZZ= 0.6809 YYZ= -0.0790 XYZ= -0.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.1135 YYYY= -288.0736 ZZZZ= -101.6528 XXXY= 0.4494 XXXZ= -7.4227 YYYX= 10.4966 YYYZ= -2.4083 ZZZX= -1.8958 ZZZY= 0.3563 XXYY= -121.7840 XXZZ= -88.3718 YYZZ= -68.5131 XXYZ= 2.1551 YYXZ= -1.0696 ZZXY= -0.3695 N-N= 2.703151257976D+02 E-N=-1.261664129591D+03 KE= 3.060819925860D+02 Exact polarizability: 55.641 0.082 51.460 0.902 1.785 44.138 Approx polarizability: 67.077 1.604 64.464 0.037 0.657 64.205 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117621 0.000153549 -0.000048832 2 6 0.002445020 0.000371890 -0.000894911 3 1 0.000073292 -0.000017055 -0.000105409 4 1 0.000045580 -0.000125691 0.000010991 5 1 -0.000162026 0.000035533 0.000171345 6 1 -0.000142627 -0.000050829 -0.000021554 7 6 0.001322812 -0.000430853 0.000400272 8 1 -0.000075274 -0.000030662 -0.000287284 9 1 -0.000153314 0.000050424 0.000190290 10 1 0.000003079 0.000018137 -0.000107019 11 6 0.001013489 0.000216112 0.000568824 12 1 -0.000316287 0.000209357 -0.000158473 13 1 0.000061708 -0.000159778 -0.000011916 14 1 -0.000054717 0.000018374 0.000050006 15 8 -0.001578437 -0.000761503 -0.000206743 16 8 -0.002364677 0.000502996 0.000450413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445020 RMS 0.000647018 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871429432 A.U. after 9 cycles Convg = 0.5843D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14795 -19.14308 -10.27812 -10.22177 -10.21764 Alpha occ. eigenvalues -- -10.17961 -1.05831 -0.99681 -0.75981 -0.68932 Alpha occ. eigenvalues -- -0.67570 -0.58099 -0.50456 -0.49935 -0.46806 Alpha occ. eigenvalues -- -0.43683 -0.42184 -0.41396 -0.39673 -0.38015 Alpha occ. eigenvalues -- -0.36535 -0.34753 -0.29346 -0.26770 -0.25921 Alpha virt. eigenvalues -- 0.09401 0.11631 0.13243 0.13657 0.14651 Alpha virt. eigenvalues -- 0.16158 0.16637 0.17628 0.18436 0.18877 Alpha virt. eigenvalues -- 0.19645 0.19865 0.24003 0.27213 0.28115 Alpha virt. eigenvalues -- 0.50092 0.51175 0.53408 0.54156 0.55263 Alpha virt. eigenvalues -- 0.56407 0.60447 0.61521 0.64353 0.68120 Alpha virt. eigenvalues -- 0.75114 0.80618 0.81858 0.84459 0.86040 Alpha virt. eigenvalues -- 0.86398 0.86989 0.87793 0.89764 0.90861 Alpha virt. eigenvalues -- 0.94894 0.96539 0.98352 0.99503 1.02496 Alpha virt. eigenvalues -- 1.09091 1.12351 1.16458 1.24291 1.29540 Alpha virt. eigenvalues -- 1.33898 1.38876 1.41714 1.49425 1.54351 Alpha virt. eigenvalues -- 1.59904 1.61274 1.71968 1.76277 1.77424 Alpha virt. eigenvalues -- 1.84577 1.93728 1.93813 2.01111 2.06701 Alpha virt. eigenvalues -- 2.07691 2.09256 2.13318 2.17453 2.18718 Alpha virt. eigenvalues -- 2.20388 2.22375 2.25576 2.30489 2.37638 Alpha virt. eigenvalues -- 2.41296 2.43406 2.50517 2.63883 2.68405 Alpha virt. eigenvalues -- 2.73042 2.89722 2.92669 2.97733 3.89010 Alpha virt. eigenvalues -- 3.97428 4.22380 4.25454 4.26942 4.50042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196282 0.360118 0.364797 0.353705 0.359350 -0.059925 2 C 0.360118 4.570824 -0.023603 -0.019112 -0.027296 0.382958 3 H 0.364797 -0.023603 0.547794 -0.027843 -0.027532 0.005361 4 H 0.353705 -0.019112 -0.027843 0.567706 -0.026726 -0.002704 5 H 0.359350 -0.027296 -0.027532 -0.026726 0.564654 -0.000628 6 H -0.059925 0.382958 0.005361 -0.002704 -0.000628 0.654145 7 C 0.007179 -0.032836 -0.000063 -0.000208 -0.000234 -0.008351 8 H -0.000001 -0.009085 0.000040 -0.000043 0.000005 0.013874 9 H -0.000269 0.005458 0.000003 -0.000012 0.000003 -0.000123 10 H 0.000282 -0.007990 -0.000026 -0.000002 0.000015 -0.001980 11 C -0.009002 -0.033420 0.002910 0.000134 -0.000747 0.007250 12 H 0.005431 -0.005141 -0.000095 -0.000243 0.000211 -0.000184 13 H -0.000016 0.004911 -0.000024 0.000000 -0.000041 -0.000195 14 H -0.001680 -0.009180 0.001068 0.000011 0.000248 0.000346 15 O -0.043592 0.253540 -0.003726 0.003203 0.002281 -0.058346 16 O -0.058675 0.230834 0.000267 0.002532 0.003537 -0.046291 7 8 9 10 11 12 1 C 0.007179 -0.000001 -0.000269 0.000282 -0.009002 0.005431 2 C -0.032836 -0.009085 0.005458 -0.007990 -0.033420 -0.005141 3 H -0.000063 0.000040 0.000003 -0.000026 0.002910 -0.000095 4 H -0.000208 -0.000043 -0.000012 -0.000002 0.000134 -0.000243 5 H -0.000234 0.000005 0.000003 0.000015 -0.000747 0.000211 6 H -0.008351 0.013874 -0.000123 -0.001980 0.007250 -0.000184 7 C 4.885482 0.361172 0.383521 0.369571 0.000110 0.000066 8 H 0.361172 0.623665 -0.033685 -0.046099 0.000077 -0.000002 9 H 0.383521 -0.033685 0.555622 -0.033392 -0.000045 0.000003 10 H 0.369571 -0.046099 -0.033392 0.584864 0.000446 0.000106 11 C 0.000110 0.000077 -0.000045 0.000446 4.900307 0.364060 12 H 0.000066 -0.000002 0.000003 0.000106 0.364060 0.625415 13 H -0.000055 0.000001 -0.000005 -0.000044 0.387602 -0.036588 14 H -0.000141 0.000142 -0.000033 -0.001822 0.363987 -0.046980 15 O -0.001880 -0.001171 0.000052 0.012398 0.239298 -0.039241 16 O 0.242518 -0.037674 -0.033293 -0.036375 -0.006552 -0.000525 13 14 15 16 1 C -0.000016 -0.001680 -0.043592 -0.058675 2 C 0.004911 -0.009180 0.253540 0.230834 3 H -0.000024 0.001068 -0.003726 0.000267 4 H 0.000000 0.000011 0.003203 0.002532 5 H -0.000041 0.000248 0.002281 0.003537 6 H -0.000195 0.000346 -0.058346 -0.046291 7 C -0.000055 -0.000141 -0.001880 0.242518 8 H 0.000001 0.000142 -0.001171 -0.037674 9 H -0.000005 -0.000033 0.000052 -0.033293 10 H -0.000044 -0.001822 0.012398 -0.036375 11 C 0.387602 0.363987 0.239298 -0.006552 12 H -0.036588 -0.046980 -0.039241 -0.000525 13 H 0.544371 -0.030738 -0.033518 0.000004 14 H -0.030738 0.593152 -0.036694 0.015193 15 O -0.033518 -0.036694 8.235906 -0.059574 16 O 0.000004 0.015193 -0.059574 8.252061 Mulliken atomic charges: 1 1 C -0.473985 2 C 0.359019 3 H 0.160671 4 H 0.149603 5 H 0.152901 6 H 0.114794 7 C -0.205852 8 H 0.128784 9 H 0.156193 10 H 0.160048 11 C -0.216416 12 H 0.133707 13 H 0.164334 14 H 0.153122 15 O -0.468936 16 O -0.467988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010809 2 C 0.473814 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.239173 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.234746 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.468936 16 O -0.467988 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025109 2 C 0.998812 3 H 0.001078 4 H -0.009855 5 H -0.014223 6 H -0.102620 7 C 0.511254 8 H -0.067699 9 H -0.026423 10 H -0.033747 11 C 0.475017 12 H -0.063296 13 H -0.015277 14 H -0.026926 15 O -0.788134 16 O -0.812853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048109 2 C 0.896192 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.383385 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.369518 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.788134 16 O -0.812853 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0442 Y= -0.3410 Z= -0.2324 Tot= 0.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7510 YY= -36.4193 ZZ= -39.3701 XY= -0.8308 XZ= 2.1456 YZ= 2.3441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0958 YY= 0.4275 ZZ= -2.5233 XY= -0.8308 XZ= 2.1456 YZ= 2.3441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7656 YYY= -5.3729 ZZZ= -0.1687 XYY= -1.9375 XXY= -4.7028 XXZ= -1.0926 XZZ= 1.3578 YZZ= 0.5414 YYZ= -0.0376 XYZ= -0.1376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.6015 YYYY= -288.3646 ZZZZ= -101.8564 XXXY= 0.8730 XXXZ= -7.1822 YYYX= 11.5165 YYYZ= -2.2966 ZZZX= -1.9009 ZZZY= 0.2501 XXYY= -120.6879 XXZZ= -88.5739 YYZZ= -68.4934 XXYZ= 2.1737 YYXZ= -1.0415 ZZXY= -0.3618 N-N= 2.703151257976D+02 E-N=-1.261666240761D+03 KE= 3.060822502222D+02 Exact polarizability: 55.634 0.084 51.437 0.898 1.800 44.168 Approx polarizability: 67.053 1.619 64.473 0.026 0.646 64.205 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212288 0.000213557 -0.000184865 2 6 -0.000060099 -0.002166653 0.000064603 3 1 -0.000020562 -0.000082646 0.000071288 4 1 0.000169849 0.000197671 -0.000008635 5 1 -0.000068817 -0.000109313 0.000029414 6 1 0.000057743 0.000126184 0.000134152 7 6 0.000204940 -0.000774780 0.000058693 8 1 0.000001404 0.000052107 0.000104244 9 1 -0.000063562 -0.000099546 -0.000011525 10 1 0.000120869 0.000258275 -0.000093853 11 6 -0.000186667 -0.000796451 -0.000450585 12 1 -0.000097006 0.000045088 0.000084764 13 1 0.000088428 0.000240219 -0.000098520 14 1 -0.000025257 -0.000083487 0.000116253 15 8 0.000454006 0.001813823 0.000214822 16 8 -0.000362981 0.001165953 -0.000030254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166653 RMS 0.000494705 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871289791 A.U. after 9 cycles Convg = 0.5229D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14725 -19.14554 -10.27547 -10.22445 -10.22400 Alpha occ. eigenvalues -- -10.17112 -1.05876 -0.99802 -0.75674 -0.69222 Alpha occ. eigenvalues -- -0.67480 -0.58103 -0.50464 -0.50041 -0.46760 Alpha occ. eigenvalues -- -0.43854 -0.42507 -0.41467 -0.39344 -0.37459 Alpha occ. eigenvalues -- -0.36316 -0.34951 -0.29374 -0.26824 -0.26102 Alpha virt. eigenvalues -- 0.09420 0.11752 0.13151 0.13725 0.14707 Alpha virt. eigenvalues -- 0.15653 0.16386 0.17845 0.18402 0.18798 Alpha virt. eigenvalues -- 0.19642 0.19944 0.24533 0.27271 0.28254 Alpha virt. eigenvalues -- 0.49895 0.51339 0.53479 0.54105 0.54844 Alpha virt. eigenvalues -- 0.56511 0.60856 0.61651 0.64252 0.68456 Alpha virt. eigenvalues -- 0.75132 0.80733 0.81579 0.84288 0.85825 Alpha virt. eigenvalues -- 0.85947 0.86510 0.88538 0.90317 0.90977 Alpha virt. eigenvalues -- 0.94834 0.96348 0.98250 0.99804 1.02439 Alpha virt. eigenvalues -- 1.09026 1.12449 1.16358 1.24293 1.29407 Alpha virt. eigenvalues -- 1.34039 1.38931 1.41647 1.49413 1.54075 Alpha virt. eigenvalues -- 1.59829 1.61052 1.72166 1.76580 1.77601 Alpha virt. eigenvalues -- 1.84718 1.93762 1.94120 2.01169 2.06420 Alpha virt. eigenvalues -- 2.07383 2.09293 2.13137 2.17351 2.18724 Alpha virt. eigenvalues -- 2.20409 2.22375 2.25968 2.30650 2.37566 Alpha virt. eigenvalues -- 2.41249 2.43367 2.50485 2.63985 2.68494 Alpha virt. eigenvalues -- 2.73008 2.89583 2.92652 2.97828 3.88976 Alpha virt. eigenvalues -- 3.97330 4.22750 4.25220 4.26658 4.50369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181212 0.366861 0.364723 0.358599 0.360534 -0.057338 2 C 0.366861 4.579929 -0.024779 -0.019177 -0.027992 0.384203 3 H 0.364723 -0.024779 0.550890 -0.026662 -0.027889 0.005299 4 H 0.358599 -0.019177 -0.026662 0.542465 -0.024930 -0.002736 5 H 0.360534 -0.027992 -0.027889 -0.024930 0.559243 -0.000753 6 H -0.057338 0.384203 0.005299 -0.002736 -0.000753 0.643440 7 C 0.007157 -0.032737 -0.000069 -0.000203 -0.000237 -0.008440 8 H -0.000013 -0.008602 0.000039 -0.000043 0.000005 0.013598 9 H -0.000261 0.005479 0.000004 -0.000011 0.000003 -0.000118 10 H 0.000274 -0.008490 -0.000026 -0.000002 0.000015 -0.001992 11 C -0.008979 -0.032791 0.002887 0.000110 -0.000777 0.007298 12 H 0.005135 -0.004238 -0.000127 -0.000247 0.000265 -0.000171 13 H 0.000006 0.004920 -0.000006 0.000000 -0.000043 -0.000198 14 H -0.001544 -0.009307 0.001000 0.000014 0.000244 0.000351 15 O -0.043341 0.245950 -0.003773 0.003117 0.002214 -0.058141 16 O -0.058378 0.229418 0.000055 0.002369 0.003516 -0.045790 7 8 9 10 11 12 1 C 0.007157 -0.000013 -0.000261 0.000274 -0.008979 0.005135 2 C -0.032737 -0.008602 0.005479 -0.008490 -0.032791 -0.004238 3 H -0.000069 0.000039 0.000004 -0.000026 0.002887 -0.000127 4 H -0.000203 -0.000043 -0.000011 -0.000002 0.000110 -0.000247 5 H -0.000237 0.000005 0.000003 0.000015 -0.000777 0.000265 6 H -0.008440 0.013598 -0.000118 -0.001992 0.007298 -0.000171 7 C 4.882896 0.363547 0.383865 0.364222 0.000090 0.000067 8 H 0.363547 0.614871 -0.032847 -0.047434 0.000083 -0.000002 9 H 0.383865 -0.032847 0.557340 -0.035289 -0.000045 0.000003 10 H 0.364222 -0.047434 -0.035289 0.611145 0.000464 0.000110 11 C 0.000090 0.000083 -0.000045 0.000464 4.894634 0.366418 12 H 0.000067 -0.000002 0.000003 0.000110 0.366418 0.617642 13 H -0.000059 0.000001 -0.000005 -0.000039 0.384151 -0.037967 14 H -0.000113 0.000147 -0.000032 -0.001960 0.363033 -0.046530 15 O -0.002143 -0.001175 0.000053 0.012762 0.241135 -0.039219 16 O 0.244447 -0.037214 -0.033311 -0.037187 -0.006637 -0.000525 13 14 15 16 1 C 0.000006 -0.001544 -0.043341 -0.058378 2 C 0.004920 -0.009307 0.245950 0.229418 3 H -0.000006 0.001000 -0.003773 0.000055 4 H 0.000000 0.000014 0.003117 0.002369 5 H -0.000043 0.000244 0.002214 0.003516 6 H -0.000198 0.000351 -0.058141 -0.045790 7 C -0.000059 -0.000113 -0.002143 0.244447 8 H 0.000001 0.000147 -0.001175 -0.037214 9 H -0.000005 -0.000032 0.000053 -0.033311 10 H -0.000039 -0.001960 0.012762 -0.037187 11 C 0.384151 0.363033 0.241135 -0.006637 12 H -0.037967 -0.046530 -0.039219 -0.000525 13 H 0.570940 -0.032703 -0.034796 0.000002 14 H -0.032703 0.598645 -0.036968 0.015627 15 O -0.034796 -0.036968 8.245484 -0.058726 16 O 0.000002 0.015627 -0.058726 8.246000 Mulliken atomic charges: 1 1 C -0.474644 2 C 0.351352 3 H 0.158435 4 H 0.167337 5 H 0.156581 6 H 0.121488 7 C -0.202291 8 H 0.135040 9 H 0.155173 10 H 0.143427 11 C -0.211075 12 H 0.139385 13 H 0.145796 14 H 0.150097 15 O -0.472432 16 O -0.463668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007709 2 C 0.472840 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.231349 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.224203 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.472432 16 O -0.463668 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.029363 2 C 0.998668 3 H -0.000008 4 H 0.006344 5 H -0.009808 6 H -0.097336 7 C 0.512280 8 H -0.062933 9 H -0.028078 10 H -0.047878 11 C 0.478586 12 H -0.059694 13 H -0.032538 14 H -0.029926 15 O -0.791739 16 O -0.806578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032835 2 C 0.901332 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.373391 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.356429 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.791739 16 O -0.806578 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0450 Y= 0.1533 Z= -0.2153 Tot= 0.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7936 YY= -36.4176 ZZ= -39.3383 XY= -0.9674 XZ= 2.1793 YZ= 2.3568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0563 YY= 0.4322 ZZ= -2.4885 XY= -0.9674 XZ= 2.1793 YZ= 2.3568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6471 YYY= -2.2298 ZZZ= -0.0187 XYY= -1.8989 XXY= -3.5689 XXZ= -1.0180 XZZ= 1.3992 YZZ= 0.8863 YYZ= -0.0700 XYZ= -0.0866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.4906 YYYY= -287.3794 ZZZZ= -101.7183 XXXY= 0.7390 XXXZ= -6.8570 YYYX= 9.3842 YYYZ= -2.5127 ZZZX= -1.8084 ZZZY= 0.2893 XXYY= -121.6572 XXZZ= -88.4909 YYZZ= -68.4762 XXYZ= 2.2335 YYXZ= -1.1007 ZZXY= -0.4415 N-N= 2.703151257976D+02 E-N=-1.261665812658D+03 KE= 3.060824519794D+02 Exact polarizability: 55.638 0.079 51.495 0.906 1.760 44.151 Approx polarizability: 67.053 1.576 64.520 0.082 0.613 64.204 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142604 -0.000148867 0.000143932 2 6 0.000121761 0.002070093 -0.000060428 3 1 0.000016322 0.000089640 -0.000060136 4 1 -0.000158498 -0.000168770 0.000035899 5 1 0.000080860 0.000095580 0.000011321 6 1 -0.000044966 -0.000104822 -0.000104636 7 6 -0.000312977 0.000900263 -0.000143941 8 1 0.000024419 -0.000057329 -0.000105312 9 1 0.000071647 0.000097282 -0.000023167 10 1 -0.000109221 -0.000316498 0.000076938 11 6 0.000236191 0.000858164 0.000536115 12 1 0.000073613 -0.000036858 -0.000071522 13 1 -0.000093866 -0.000295016 0.000093289 14 1 0.000019536 0.000076587 -0.000132193 15 8 -0.000455853 -0.001806223 -0.000302559 16 8 0.000388428 -0.001253225 0.000106401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070093 RMS 0.000501356 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871512994 A.U. after 9 cycles Convg = 0.3703D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14742 -19.14482 -10.27762 -10.22306 -10.21990 Alpha occ. eigenvalues -- -10.17497 -1.05871 -0.99759 -0.75823 -0.69013 Alpha occ. eigenvalues -- -0.67535 -0.58101 -0.50491 -0.49988 -0.46752 Alpha occ. eigenvalues -- -0.43727 -0.42298 -0.41407 -0.39477 -0.37715 Alpha occ. eigenvalues -- -0.36436 -0.34836 -0.29389 -0.26800 -0.26035 Alpha virt. eigenvalues -- 0.09431 0.11771 0.13168 0.13730 0.14641 Alpha virt. eigenvalues -- 0.15973 0.16633 0.17773 0.18608 0.18712 Alpha virt. eigenvalues -- 0.19612 0.19878 0.24266 0.27250 0.28146 Alpha virt. eigenvalues -- 0.50033 0.51294 0.53446 0.54127 0.55092 Alpha virt. eigenvalues -- 0.56419 0.60671 0.61610 0.64326 0.68308 Alpha virt. eigenvalues -- 0.75142 0.80665 0.81748 0.84259 0.86028 Alpha virt. eigenvalues -- 0.86145 0.86903 0.88170 0.90125 0.90831 Alpha virt. eigenvalues -- 0.94858 0.96507 0.98263 0.99721 1.02516 Alpha virt. eigenvalues -- 1.09044 1.12392 1.16395 1.24257 1.29489 Alpha virt. eigenvalues -- 1.33990 1.38888 1.41676 1.49434 1.54217 Alpha virt. eigenvalues -- 1.59895 1.61124 1.72068 1.76428 1.77457 Alpha virt. eigenvalues -- 1.84633 1.93741 1.93943 2.01141 2.06584 Alpha virt. eigenvalues -- 2.07563 2.09254 2.13237 2.17436 2.18712 Alpha virt. eigenvalues -- 2.20433 2.22380 2.25793 2.30600 2.37627 Alpha virt. eigenvalues -- 2.41301 2.43390 2.50488 2.63903 2.68444 Alpha virt. eigenvalues -- 2.73002 2.89634 2.92617 2.97766 3.88971 Alpha virt. eigenvalues -- 3.97361 4.22613 4.25336 4.26859 4.50152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187281 0.364715 0.366684 0.356286 0.358523 -0.059324 2 C 0.364715 4.574476 -0.023930 -0.019204 -0.028060 0.380668 3 H 0.366684 -0.023930 0.538022 -0.026439 -0.027425 0.005326 4 H 0.356286 -0.019204 -0.026439 0.554337 -0.026376 -0.002721 5 H 0.358523 -0.028060 -0.027425 -0.026376 0.569218 -0.000647 6 H -0.059324 0.380668 0.005326 -0.002721 -0.000647 0.661931 7 C 0.007168 -0.032506 -0.000066 -0.000205 -0.000239 -0.008798 8 H -0.000005 -0.009351 0.000039 -0.000044 0.000005 0.014192 9 H -0.000256 0.005453 0.000003 -0.000011 0.000003 -0.000125 10 H 0.000270 -0.008345 -0.000026 -0.000002 0.000015 -0.002023 11 C -0.008676 -0.033460 0.002846 0.000121 -0.000756 0.007298 12 H 0.005296 -0.004699 -0.000113 -0.000240 0.000229 -0.000176 13 H -0.000006 0.004924 -0.000015 0.000000 -0.000043 -0.000204 14 H -0.001629 -0.008911 0.001001 0.000011 0.000244 0.000358 15 O -0.043643 0.249732 -0.003690 0.003170 0.002218 -0.059140 16 O -0.058554 0.231694 0.000144 0.002381 0.003569 -0.046350 7 8 9 10 11 12 1 C 0.007168 -0.000005 -0.000256 0.000270 -0.008676 0.005296 2 C -0.032506 -0.009351 0.005453 -0.008345 -0.033460 -0.004699 3 H -0.000066 0.000039 0.000003 -0.000026 0.002846 -0.000113 4 H -0.000205 -0.000044 -0.000011 -0.000002 0.000121 -0.000240 5 H -0.000239 0.000005 0.000003 0.000015 -0.000756 0.000229 6 H -0.008798 0.014192 -0.000125 -0.002023 0.007298 -0.000176 7 C 4.884136 0.359779 0.385269 0.366577 0.000095 0.000066 8 H 0.359779 0.630286 -0.033277 -0.047845 0.000080 -0.000002 9 H 0.385269 -0.033277 0.547400 -0.033780 -0.000045 0.000003 10 H 0.366577 -0.047845 -0.033780 0.600542 0.000441 0.000106 11 C 0.000095 0.000080 -0.000045 0.000441 4.898987 0.366024 12 H 0.000066 -0.000002 0.000003 0.000106 0.366024 0.617241 13 H -0.000057 0.000001 -0.000005 -0.000041 0.385033 -0.037352 14 H -0.000124 0.000144 -0.000033 -0.001861 0.365694 -0.045584 15 O -0.002030 -0.001188 0.000053 0.012638 0.238900 -0.039181 16 O 0.244086 -0.037672 -0.032873 -0.036756 -0.006405 -0.000521 13 14 15 16 1 C -0.000006 -0.001629 -0.043643 -0.058554 2 C 0.004924 -0.008911 0.249732 0.231694 3 H -0.000015 0.001001 -0.003690 0.000144 4 H 0.000000 0.000011 0.003170 0.002381 5 H -0.000043 0.000244 0.002218 0.003569 6 H -0.000204 0.000358 -0.059140 -0.046350 7 C -0.000057 -0.000124 -0.002030 0.244086 8 H 0.000001 0.000144 -0.001188 -0.037672 9 H -0.000005 -0.000033 0.000053 -0.032873 10 H -0.000041 -0.001861 0.012638 -0.036756 11 C 0.385033 0.365694 0.238900 -0.006405 12 H -0.037352 -0.045584 -0.039181 -0.000521 13 H 0.560708 -0.031283 -0.034318 0.000002 14 H -0.031283 0.584791 -0.036601 0.015157 15 O -0.034318 -0.036601 8.247277 -0.059400 16 O 0.000002 0.015157 -0.059400 8.243231 Mulliken atomic charges: 1 1 C -0.474129 2 C 0.356804 3 H 0.167638 4 H 0.158935 5 H 0.149521 6 H 0.109735 7 C -0.203149 8 H 0.124858 9 H 0.162223 10 H 0.150088 11 C -0.216177 12 H 0.138901 13 H 0.152654 14 H 0.158627 15 O -0.474796 16 O -0.461733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001965 2 C 0.466539 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.234020 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.234006 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.474796 16 O -0.461733 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.028021 2 C 1.002181 3 H 0.006567 4 H -0.001225 5 H -0.015831 6 H -0.107141 7 C 0.512417 8 H -0.071301 9 H -0.021693 10 H -0.042121 11 C 0.475749 12 H -0.059185 13 H -0.025665 14 H -0.022756 15 O -0.795278 16 O -0.806698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038510 2 C 0.895041 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.377302 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.368144 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.795278 16 O -0.806698 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0402 Y= -0.1025 Z= -0.4359 Tot= 0.4496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7429 YY= -36.4302 ZZ= -39.3457 XY= -0.9174 XZ= 2.1390 YZ= 2.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0967 YY= 0.4094 ZZ= -2.5061 XY= -0.9174 XZ= 2.1390 YZ= 2.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7689 YYY= -3.7541 ZZZ= -0.6473 XYY= -1.8961 XXY= -4.2134 XXZ= -1.6588 XZZ= 1.2692 YZZ= 0.6343 YYZ= -0.3941 XYZ= -0.0695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.0399 YYYY= -287.9894 ZZZZ= -101.7940 XXXY= 0.7152 XXXZ= -7.6174 YYYX= 10.3892 YYYZ= -2.5299 ZZZX= -1.8965 ZZZY= 0.1765 XXYY= -121.2798 XXZZ= -88.4328 YYZZ= -68.3785 XXYZ= 2.2063 YYXZ= -0.8677 ZZXY= -0.4536 N-N= 2.703151257976D+02 E-N=-1.261669631761D+03 KE= 3.060824048147D+02 Exact polarizability: 55.636 0.077 51.481 0.924 1.789 44.150 Approx polarizability: 67.055 1.585 64.509 0.064 0.634 64.193 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080065 -0.000027770 -0.000134325 2 6 0.000182247 -0.000204171 -0.001129297 3 1 0.000065697 0.000119623 0.000158732 4 1 0.000001362 -0.000016000 -0.000119870 5 1 -0.000127918 -0.000030172 0.000036438 6 1 0.000216462 0.000071457 0.000323731 7 6 -0.000234483 0.000083192 -0.000725373 8 1 0.000094797 0.000183938 0.000226115 9 1 -0.000141703 -0.000010491 0.000059794 10 1 -0.000017486 -0.000074032 -0.000065322 11 6 -0.000217103 -0.000190763 -0.000839081 12 1 0.000113108 -0.000039340 0.000018015 13 1 0.000021880 -0.000071541 -0.000069112 14 1 -0.000185703 -0.000010802 0.000168513 15 8 0.000194110 0.000245836 0.001050967 16 8 -0.000045332 -0.000028964 0.001040076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129297 RMS 0.000338132 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3151257976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 270.3151257976 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) = -308.871180154 A.U. after 9 cycles Convg = 0.3737D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 110 NOA= 25 NOB= 25 NVA= 85 NVB= 85 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 50.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14778 -19.14379 -10.27598 -10.22272 -10.22218 Alpha occ. eigenvalues -- -10.17576 -1.05834 -0.99725 -0.75818 -0.69129 Alpha occ. eigenvalues -- -0.67533 -0.58103 -0.50423 -0.49984 -0.46802 Alpha occ. eigenvalues -- -0.43804 -0.42360 -0.41460 -0.39549 -0.37768 Alpha occ. eigenvalues -- -0.36443 -0.34875 -0.29336 -0.26789 -0.25996 Alpha virt. eigenvalues -- 0.09435 0.11645 0.13241 0.13673 0.14711 Alpha virt. eigenvalues -- 0.15929 0.16388 0.17678 0.18229 0.19029 Alpha virt. eigenvalues -- 0.19558 0.19828 0.24267 0.27234 0.28210 Alpha virt. eigenvalues -- 0.49973 0.51229 0.53473 0.54112 0.55018 Alpha virt. eigenvalues -- 0.56501 0.60617 0.61582 0.64241 0.68262 Alpha virt. eigenvalues -- 0.75115 0.80719 0.81650 0.84520 0.85861 Alpha virt. eigenvalues -- 0.86192 0.86585 0.88168 0.89938 0.91001 Alpha virt. eigenvalues -- 0.94898 0.96400 0.98335 0.99519 1.02419 Alpha virt. eigenvalues -- 1.09071 1.12409 1.16421 1.24328 1.29459 Alpha virt. eigenvalues -- 1.33949 1.38918 1.41686 1.49404 1.54206 Alpha virt. eigenvalues -- 1.59840 1.61197 1.72070 1.76430 1.77567 Alpha virt. eigenvalues -- 1.84662 1.93780 1.93961 2.01141 2.06547 Alpha virt. eigenvalues -- 2.07505 2.09291 2.13219 2.17390 2.18720 Alpha virt. eigenvalues -- 2.20368 2.22369 2.25747 2.30529 2.37576 Alpha virt. eigenvalues -- 2.41264 2.43360 2.50513 2.63964 2.68456 Alpha virt. eigenvalues -- 2.73045 2.89671 2.92703 2.97794 3.89016 Alpha virt. eigenvalues -- 3.97397 4.22555 4.25345 4.26695 4.50258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189851 0.362547 0.362680 0.356272 0.361312 -0.057920 2 C 0.362547 4.576020 -0.024452 -0.019101 -0.027235 0.386307 3 H 0.362680 -0.024452 0.560895 -0.028070 -0.027992 0.005332 4 H 0.356272 -0.019101 -0.028070 0.555508 -0.025272 -0.002722 5 H 0.361312 -0.027235 -0.027992 -0.025272 0.554745 -0.000732 6 H -0.057920 0.386307 0.005332 -0.002722 -0.000732 0.635896 7 C 0.007170 -0.033050 -0.000066 -0.000205 -0.000232 -0.008009 8 H -0.000009 -0.008349 0.000039 -0.000042 0.000004 0.013293 9 H -0.000274 0.005484 0.000004 -0.000011 0.000003 -0.000116 10 H 0.000286 -0.008131 -0.000026 -0.000002 0.000015 -0.001950 11 C -0.009315 -0.032739 0.002941 0.000123 -0.000768 0.007249 12 H 0.005260 -0.004672 -0.000113 -0.000251 0.000247 -0.000178 13 H -0.000005 0.004910 -0.000015 0.000001 -0.000042 -0.000189 14 H -0.001593 -0.009589 0.001067 0.000013 0.000248 0.000339 15 O -0.043290 0.249835 -0.003807 0.003150 0.002275 -0.057358 16 O -0.058502 0.228580 0.000181 0.002515 0.003484 -0.045715 7 8 9 10 11 12 1 C 0.007170 -0.000009 -0.000274 0.000286 -0.009315 0.005260 2 C -0.033050 -0.008349 0.005484 -0.008131 -0.032739 -0.004672 3 H -0.000066 0.000039 0.000004 -0.000026 0.002941 -0.000113 4 H -0.000205 -0.000042 -0.000011 -0.000002 0.000123 -0.000251 5 H -0.000232 0.000004 0.000003 0.000015 -0.000768 0.000247 6 H -0.008009 0.013293 -0.000116 -0.001950 0.007249 -0.000178 7 C 4.884204 0.364816 0.381998 0.367439 0.000105 0.000068 8 H 0.364816 0.608411 -0.033246 -0.045698 0.000080 -0.000002 9 H 0.381998 -0.033246 0.565708 -0.034891 -0.000045 0.000003 10 H 0.367439 -0.045698 -0.034891 0.595166 0.000470 0.000109 11 C 0.000105 0.000080 -0.000045 0.000470 4.895934 0.364460 12 H 0.000068 -0.000002 0.000003 0.000109 0.364460 0.625830 13 H -0.000057 0.000001 -0.000005 -0.000043 0.386932 -0.037201 14 H -0.000131 0.000144 -0.000032 -0.001919 0.361178 -0.047938 15 O -0.001988 -0.001159 0.000052 0.012520 0.241514 -0.039278 16 O 0.242905 -0.037210 -0.033733 -0.036807 -0.006786 -0.000528 13 14 15 16 1 C -0.000005 -0.001593 -0.043290 -0.058502 2 C 0.004910 -0.009589 0.249835 0.228580 3 H -0.000015 0.001067 -0.003807 0.000181 4 H 0.000001 0.000013 0.003150 0.002515 5 H -0.000042 0.000248 0.002275 0.003484 6 H -0.000189 0.000339 -0.057358 -0.045715 7 C -0.000057 -0.000131 -0.001988 0.242905 8 H 0.000001 0.000144 -0.001159 -0.037210 9 H -0.000005 -0.000032 0.000052 -0.033733 10 H -0.000043 -0.001919 0.012520 -0.036807 11 C 0.386932 0.361178 0.241514 -0.006786 12 H -0.037201 -0.047938 -0.039278 -0.000528 13 H 0.554287 -0.032145 -0.033994 0.000004 14 H -0.032145 0.607213 -0.037051 0.015663 15 O -0.033994 -0.037051 8.234099 -0.058905 16 O 0.000004 0.015663 -0.058905 8.254785 Mulliken atomic charges: 1 1 C -0.474471 2 C 0.353636 3 H 0.151401 4 H 0.158096 5 H 0.159941 6 H 0.126475 7 C -0.204966 8 H 0.138925 9 H 0.149102 10 H 0.153463 11 C -0.211332 12 H 0.134184 13 H 0.157560 14 H 0.144532 15 O -0.466614 16 O -0.469932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005033 2 C 0.480110 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.236524 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.224945 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.466614 16 O -0.469932 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026400 2 C 0.995364 3 H -0.005565 4 H -0.002200 5 H -0.008222 6 H -0.092883 7 C 0.511150 8 H -0.059376 9 H -0.032847 10 H -0.039412 11 C 0.477858 12 H -0.063823 13 H -0.022063 14 H -0.034165 15 O -0.784651 16 O -0.812765 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042387 2 C 0.902481 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.379515 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.357807 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.784651 16 O -0.812765 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 643.2914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0489 Y= -0.0854 Z= -0.0117 Tot= 0.0991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8027 YY= -36.4028 ZZ= -39.3648 XY= -0.8807 XZ= 2.1854 YZ= 2.3784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0540 YY= 0.4540 ZZ= -2.5080 XY= -0.8807 XZ= 2.1854 YZ= 2.3784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6398 YYY= -3.8482 ZZZ= 0.4602 XYY= -1.9418 XXY= -4.0613 XXZ= -0.4510 XZZ= 1.4874 YZZ= 0.7928 YYZ= 0.2870 XYZ= -0.1554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.0692 YYYY= -287.7034 ZZZZ= -101.7924 XXXY= 0.8992 XXXZ= -6.4220 YYYX= 10.5155 YYYZ= -2.2841 ZZZX= -1.8160 ZZZY= 0.3601 XXYY= -121.0571 XXZZ= -88.6381 YYZZ= -68.5925 XXYZ= 2.1990 YYXZ= -1.2748 ZZXY= -0.3494 N-N= 2.703151257976D+02 E-N=-1.261662377671D+03 KE= 3.060822514526D+02 Exact polarizability: 55.635 0.085 51.441 0.880 1.773 44.172 Approx polarizability: 67.050 1.607 64.467 0.044 0.629 64.221 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128762 0.000106559 0.000106527 2 6 -0.000132747 0.000099641 0.001115924 3 1 -0.000075485 -0.000111268 -0.000166781 4 1 0.000002826 0.000014990 0.000146550 5 1 0.000136702 0.000010880 0.000009629 6 1 -0.000199576 -0.000051237 -0.000273220 7 6 0.000111362 0.000026243 0.000641532 8 1 -0.000063080 -0.000191170 -0.000213053 9 1 0.000155363 0.000011733 -0.000107922 10 1 0.000029856 0.000041903 0.000047598 11 6 0.000257457 0.000237099 0.000941086 12 1 -0.000134965 0.000044143 -0.000012489 13 1 -0.000020836 0.000047208 0.000064792 14 1 0.000181430 0.000005935 -0.000203694 15 8 -0.000193137 -0.000230712 -0.001130489 16 8 0.000073594 -0.000061947 -0.000965991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130489 RMS 0.000338127 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= 5.3456694783D-04 Isotropic polarizability= 50.42 Bohr**3. 1 2 3 1 0.556358D+02 2 0.813395D-01 0.514618D+02 3 0.901784D+00 0.178036D+01 0.441597D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 9.0031539679D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 19 D= 5.1647808653D-04 Max difference in off-diagonal hyperpolarizabilities= 3.8238646616D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.129523D+00 K= 2 block: 1 2 1 -0.114984D+01 2 0.128570D+01 -0.153778D+02 K= 3 block: 1 2 3 1 0.105834D+00 2 -0.209072D+01 0.106261D+02 3 0.117494D+02 0.443783D+01 -0.598890D+01 Full mass-weighted force constant matrix: Low frequencies --- -22.4066 -4.8661 0.0003 0.0006 0.0007 8.3753 Low frequencies --- 102.8269 122.3214 153.9036 Diagonal vibrational polarizability: 21.7165062 11.0650512 4.5332764 Diagonal vibrational hyperpolarizability: -31.3044194 -18.6614869 -9.7856727 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 -- 102.8095 122.2755 153.8853 Red. masses -- 1.9691 1.4346 1.1401 Frc consts -- 0.0123 0.0126 0.0159 IR Inten -- 1.8146 2.9916 0.4207 Raman Activ -- 0.7268 0.1366 0.2017 Depolar (P) -- 0.6971 0.7125 0.7450 Depolar (U) -- 0.8215 0.8321 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.02 -0.06 -0.06 -0.02 0.00 0.00 2 6 0.01 -0.06 -0.02 0.01 0.00 -0.01 0.00 0.03 0.01 3 1 0.06 0.01 -0.01 0.01 -0.11 -0.06 -0.10 -0.07 0.04 4 1 0.04 -0.04 0.06 -0.06 -0.04 -0.09 -0.01 -0.01 -0.12 5 1 0.01 -0.05 -0.01 -0.04 -0.07 -0.08 0.03 0.06 0.05 6 1 0.03 -0.08 -0.01 -0.03 0.03 0.00 -0.01 0.04 0.01 7 6 0.12 0.14 0.06 0.01 -0.01 0.02 -0.05 -0.06 0.01 8 1 0.27 0.49 -0.18 -0.21 -0.25 0.24 0.18 0.07 -0.17 9 1 -0.02 -0.13 -0.06 0.17 0.28 0.16 -0.19 -0.37 -0.11 10 1 0.18 0.22 0.49 0.05 -0.11 -0.35 -0.19 0.06 0.29 11 6 -0.16 0.06 0.00 -0.11 0.06 0.04 0.06 0.01 -0.03 12 1 -0.18 0.11 0.17 -0.27 -0.05 0.38 -0.15 -0.24 0.23 13 1 -0.15 0.04 -0.06 0.16 -0.05 -0.09 0.44 -0.14 -0.20 14 1 -0.28 0.11 -0.09 -0.32 0.33 -0.14 -0.05 0.41 -0.13 15 8 0.00 -0.06 -0.03 0.07 -0.03 -0.01 0.01 0.01 0.00 16 8 0.01 -0.07 -0.03 0.05 0.04 0.03 0.00 0.01 0.01 4 5 6 A A A Frequencies -- 193.5584 249.5488 287.6392 Red. masses -- 1.5587 1.2900 2.4720 Frc consts -- 0.0344 0.0473 0.1205 IR Inten -- 7.2543 5.8972 4.5157 Raman Activ -- 0.1387 0.0284 0.3392 Depolar (P) -- 0.6737 0.7263 0.3508 Depolar (U) -- 0.8051 0.8415 0.5194 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.04 0.04 0.01 -0.02 -0.05 0.06 0.11 2 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.05 0.03 -0.12 3 1 -0.26 -0.04 0.17 0.48 0.22 -0.21 -0.01 0.32 0.03 4 1 0.24 -0.05 -0.25 -0.10 0.11 0.44 -0.18 0.15 0.41 5 1 0.24 0.33 0.25 -0.23 -0.29 -0.33 -0.07 -0.24 0.13 6 1 0.06 -0.05 -0.03 0.01 -0.01 0.01 0.15 0.02 -0.16 7 6 0.04 0.07 0.02 0.03 0.02 -0.05 -0.11 -0.02 0.16 8 1 -0.19 0.05 0.14 0.00 0.02 -0.03 -0.36 0.07 0.23 9 1 0.17 0.33 0.13 0.02 0.12 -0.06 0.10 -0.09 0.36 10 1 0.23 -0.04 -0.15 0.13 -0.03 -0.09 -0.17 0.01 0.18 11 6 0.03 -0.04 -0.02 0.04 0.01 0.00 0.02 -0.01 0.02 12 1 -0.10 -0.24 0.05 -0.06 -0.13 0.07 -0.01 -0.03 0.10 13 1 0.28 -0.13 -0.10 0.23 -0.07 -0.11 0.06 -0.01 0.06 14 1 0.02 0.19 -0.03 0.04 0.22 -0.01 -0.06 -0.02 -0.04 15 8 -0.09 0.03 0.01 -0.06 0.03 0.05 0.11 0.01 -0.05 16 8 -0.05 -0.10 -0.05 -0.04 -0.06 0.00 -0.01 -0.06 -0.16 7 8 9 A A A Frequencies -- 302.0321 392.6774 534.9885 Red. masses -- 2.6715 3.1619 3.3557 Frc consts -- 0.1436 0.2873 0.5659 IR Inten -- 3.6908 4.1363 5.8114 Raman Activ -- 0.4858 0.7688 3.2619 Depolar (P) -- 0.1175 0.2580 0.3817 Depolar (U) -- 0.2102 0.4102 0.5525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 -0.01 0.14 0.05 -0.09 -0.17 0.21 -0.05 2 6 0.03 0.00 0.03 -0.07 -0.05 0.07 -0.13 0.06 -0.04 3 1 -0.22 -0.30 0.07 0.26 0.05 -0.13 -0.29 0.43 -0.06 4 1 -0.25 -0.08 -0.20 0.47 -0.13 -0.11 -0.06 0.16 0.08 5 1 -0.05 -0.18 0.09 0.07 0.42 -0.26 -0.10 0.25 0.05 6 1 0.10 0.10 -0.03 -0.04 -0.01 0.05 -0.28 0.21 -0.02 7 6 0.02 -0.02 0.01 -0.17 0.07 0.01 0.14 -0.08 -0.02 8 1 -0.07 0.03 0.03 -0.23 0.11 0.03 0.27 -0.08 -0.08 9 1 0.06 0.07 0.04 -0.12 0.08 0.05 -0.02 0.09 -0.18 10 1 0.12 -0.05 -0.01 -0.14 0.07 0.03 0.35 -0.16 -0.04 11 6 0.10 0.24 -0.07 0.06 0.05 -0.01 0.02 0.00 0.01 12 1 0.22 0.41 -0.16 0.14 0.25 0.09 0.04 0.09 0.11 13 1 -0.11 0.24 -0.25 -0.10 0.05 -0.14 -0.04 0.02 0.02 14 1 0.24 0.28 0.03 0.03 0.08 -0.03 -0.06 -0.03 -0.05 15 8 0.02 0.03 0.10 0.17 -0.17 0.05 0.14 -0.05 -0.04 16 8 -0.04 -0.12 -0.04 -0.16 0.01 -0.02 -0.02 -0.16 0.13 10 11 12 A A A Frequencies -- 637.5699 825.1843 889.6998 Red. masses -- 3.3011 2.4766 2.4003 Frc consts -- 0.7906 0.9936 1.1194 IR Inten -- 1.4043 5.3127 59.1042 Raman Activ -- 1.6460 9.0866 8.2180 Depolar (P) -- 0.5162 0.1244 0.7454 Depolar (U) -- 0.6809 0.2213 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.04 -0.07 0.16 0.00 0.09 0.03 -0.08 2 6 0.09 0.12 0.15 0.09 0.11 0.13 0.16 0.09 -0.12 3 1 0.24 -0.49 0.09 0.18 -0.36 0.05 -0.28 0.12 0.02 4 1 -0.20 0.08 -0.22 -0.35 0.30 -0.36 -0.32 0.26 0.02 5 1 -0.06 -0.14 -0.11 -0.26 0.14 -0.27 0.31 -0.48 0.32 6 1 0.12 -0.01 0.19 0.27 -0.09 0.11 0.02 0.16 -0.08 7 6 -0.06 0.02 -0.01 0.05 -0.03 0.01 -0.09 0.05 -0.01 8 1 -0.04 0.07 -0.04 -0.05 0.00 0.04 -0.01 0.04 -0.04 9 1 -0.11 0.16 -0.07 0.15 -0.09 0.10 -0.21 0.16 -0.13 10 1 0.13 -0.05 0.00 -0.03 0.00 0.04 -0.03 0.03 -0.05 11 6 -0.02 -0.03 -0.03 -0.07 -0.08 -0.08 -0.04 -0.05 -0.05 12 1 -0.11 -0.17 0.01 -0.03 -0.02 -0.08 0.00 0.02 -0.05 13 1 0.08 0.05 0.31 -0.12 -0.10 -0.18 -0.11 -0.09 -0.21 14 1 -0.19 -0.28 -0.15 -0.01 -0.01 -0.04 -0.01 0.03 -0.03 15 8 0.10 0.13 -0.20 -0.02 -0.11 0.09 -0.01 -0.08 0.08 16 8 -0.14 -0.12 0.09 0.03 0.01 -0.10 -0.04 -0.03 0.13 13 14 15 A A A Frequencies -- 1020.2265 1080.5620 1126.1389 Red. masses -- 2.8062 4.0012 1.8205 Frc consts -- 1.7209 2.7526 1.3603 IR Inten -- 21.2892 79.6562 98.3685 Raman Activ -- 5.5773 1.7195 2.6701 Depolar (P) -- 0.4406 0.6697 0.7009 Depolar (U) -- 0.6117 0.8021 0.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.02 0.16 -0.02 0.02 0.07 0.03 -0.09 2 6 0.07 -0.15 -0.04 -0.11 0.16 -0.06 -0.10 -0.05 0.17 3 1 -0.03 -0.17 0.04 0.04 -0.30 0.13 -0.33 0.10 0.02 4 1 -0.35 0.30 -0.28 -0.19 0.16 -0.05 -0.27 0.23 0.07 5 1 -0.12 -0.05 -0.12 0.23 -0.44 0.19 0.24 -0.35 0.23 6 1 0.14 -0.60 0.06 -0.38 0.07 0.07 -0.28 0.04 0.22 7 6 -0.06 0.04 -0.02 0.20 -0.15 0.09 -0.02 0.03 -0.08 8 1 -0.04 0.03 -0.01 0.13 -0.07 0.05 -0.24 0.08 0.01 9 1 -0.08 0.03 -0.03 0.14 -0.07 0.04 0.29 -0.22 0.21 10 1 -0.05 0.04 -0.02 0.15 -0.12 0.06 -0.13 0.10 0.08 11 6 0.11 0.11 0.19 0.06 0.04 0.12 0.01 0.01 -0.02 12 1 0.11 0.09 0.13 0.08 0.09 0.07 -0.01 0.00 0.09 13 1 0.07 0.07 0.06 -0.06 -0.01 -0.11 0.03 0.06 0.16 14 1 0.10 0.11 0.17 0.06 0.11 0.11 -0.05 -0.06 -0.06 15 8 -0.09 -0.07 -0.14 -0.05 -0.10 -0.08 0.01 0.01 0.00 16 8 0.02 -0.01 0.05 -0.20 0.13 -0.09 0.06 -0.03 -0.04 16 17 18 A A A Frequencies -- 1156.4455 1178.8432 1186.4891 Red. masses -- 2.9000 2.9330 1.3402 Frc consts -- 2.2851 2.4015 1.1116 IR Inten -- 126.5773 141.3831 10.4794 Raman Activ -- 4.8233 1.4440 3.6713 Depolar (P) -- 0.4591 0.7191 0.6791 Depolar (U) -- 0.6292 0.8366 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.13 -0.08 -0.09 -0.03 -0.01 -0.02 0.02 2 6 0.21 -0.11 0.08 0.11 0.23 0.08 0.01 0.05 -0.01 3 1 -0.31 0.51 -0.18 -0.01 0.30 -0.13 0.05 -0.01 0.00 4 1 0.07 -0.07 0.17 0.33 -0.29 0.26 0.05 -0.05 0.01 5 1 0.08 0.14 0.08 0.05 0.25 0.08 -0.02 0.04 -0.01 6 1 0.29 -0.18 0.09 -0.11 0.27 0.15 -0.02 0.07 0.00 7 6 0.12 -0.08 0.03 -0.03 0.03 -0.08 0.02 0.07 0.01 8 1 -0.08 0.01 0.07 -0.24 0.14 -0.02 0.14 -0.24 0.11 9 1 0.16 -0.11 0.09 0.19 -0.08 0.13 -0.02 -0.13 -0.03 10 1 -0.06 0.01 0.08 -0.12 0.09 0.06 -0.31 0.13 -0.16 11 6 0.02 0.02 -0.05 0.01 0.06 0.12 0.11 -0.04 -0.01 12 1 -0.07 -0.08 0.07 -0.04 -0.14 -0.20 0.15 0.29 0.51 13 1 0.10 0.10 0.25 0.08 -0.03 -0.07 -0.24 0.04 -0.02 14 1 -0.17 -0.20 -0.18 0.14 0.05 0.20 -0.37 -0.12 -0.37 15 8 -0.02 0.02 0.01 -0.09 -0.14 -0.11 -0.07 0.00 0.00 16 8 -0.18 0.10 0.01 0.05 -0.06 0.01 0.00 -0.04 -0.01 19 20 21 A A A Frequencies -- 1189.9285 1227.2658 1243.9655 Red. masses -- 1.2845 1.5286 1.7109 Frc consts -- 1.0716 1.3565 1.5598 IR Inten -- 1.3501 17.0142 22.3987 Raman Activ -- 9.4745 3.7121 2.2453 Depolar (P) -- 0.7484 0.6171 0.6182 Depolar (U) -- 0.8561 0.7632 0.7641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.07 2 6 0.01 0.01 -0.01 -0.02 0.03 0.01 0.01 0.01 0.14 3 1 0.03 0.00 -0.01 -0.02 -0.01 0.01 -0.21 0.21 -0.06 4 1 0.03 -0.03 0.00 -0.02 0.02 0.02 -0.03 0.00 0.14 5 1 -0.01 0.04 -0.01 0.03 -0.04 0.02 0.11 -0.01 0.10 6 1 -0.02 -0.02 0.02 0.03 0.06 -0.03 0.12 -0.10 0.12 7 6 -0.06 -0.09 -0.04 -0.05 -0.01 0.06 -0.05 0.00 0.11 8 1 -0.30 0.45 -0.19 0.21 -0.02 -0.06 0.39 -0.14 -0.03 9 1 0.06 0.22 0.06 -0.27 0.22 -0.16 -0.38 0.26 -0.22 10 1 0.49 -0.20 0.28 0.21 -0.12 -0.07 0.22 -0.15 -0.16 11 6 0.05 -0.04 -0.01 0.04 0.11 -0.05 -0.01 -0.06 0.05 12 1 0.10 0.20 0.29 -0.20 -0.27 0.02 0.13 0.17 0.03 13 1 -0.17 -0.01 -0.07 0.26 0.24 0.52 -0.16 -0.14 -0.28 14 1 -0.19 -0.02 -0.19 -0.15 -0.36 -0.17 0.08 0.22 0.10 15 8 -0.03 0.01 0.00 -0.04 -0.09 0.04 0.00 0.03 -0.05 16 8 0.04 0.04 0.01 0.05 0.01 -0.05 0.03 0.01 -0.10 22 23 24 A A A Frequencies -- 1397.2108 1420.9879 1442.2536 Red. masses -- 1.2501 1.1612 1.3825 Frc consts -- 1.4378 1.3815 1.6943 IR Inten -- 22.7814 10.8487 37.7487 Raman Activ -- 7.0595 6.5737 2.4012 Depolar (P) -- 0.7342 0.7466 0.7436 Depolar (U) -- 0.8467 0.8549 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.05 -0.02 0.02 -0.08 0.12 -0.03 2 6 -0.10 0.07 0.00 -0.03 -0.04 0.03 0.05 -0.09 0.04 3 1 0.04 -0.16 -0.02 -0.17 0.12 0.05 0.24 -0.42 0.01 4 1 0.21 -0.11 0.19 -0.22 0.13 -0.05 0.41 -0.16 0.09 5 1 0.14 -0.21 0.21 -0.09 0.13 -0.19 0.07 -0.40 0.26 6 1 0.72 -0.39 -0.19 0.48 0.63 -0.39 -0.07 0.53 -0.10 7 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.03 -0.07 0.02 0.03 -0.05 0.01 0.00 0.02 -0.01 9 1 0.11 -0.08 0.09 0.07 -0.05 0.06 -0.04 0.03 -0.03 10 1 0.06 0.01 0.07 0.07 -0.01 0.05 0.00 -0.01 -0.02 11 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 12 1 -0.02 -0.02 0.02 0.03 0.07 0.05 0.02 0.03 0.02 13 1 -0.04 0.01 -0.01 0.01 0.01 0.06 -0.01 -0.01 0.00 14 1 0.00 -0.01 -0.01 0.05 0.08 0.05 0.02 0.03 0.02 15 8 0.01 -0.01 0.00 -0.03 -0.03 -0.04 -0.02 0.00 -0.02 16 8 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1488.5222 1499.1932 1512.7768 Red. masses -- 1.1416 1.1467 1.0491 Frc consts -- 1.4903 1.5184 1.4145 IR Inten -- 0.1277 2.1201 1.3619 Raman Activ -- 8.8327 5.9535 41.1756 Depolar (P) -- 0.6647 0.7343 0.7485 Depolar (U) -- 0.7986 0.8468 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.01 0.02 0.02 2 6 -0.01 0.03 0.00 0.03 0.01 -0.02 0.01 0.01 0.00 3 1 0.09 0.03 -0.04 0.22 0.14 -0.10 -0.22 0.07 0.07 4 1 -0.01 -0.01 -0.04 -0.02 -0.01 -0.20 0.19 -0.09 -0.11 5 1 0.05 0.01 0.08 0.07 -0.01 0.14 -0.18 -0.24 -0.20 6 1 0.03 -0.06 0.01 -0.11 -0.04 0.05 -0.01 -0.03 0.02 7 6 0.04 -0.03 0.00 -0.07 0.05 -0.01 -0.03 -0.04 -0.01 8 1 -0.17 0.12 0.03 0.35 -0.22 -0.07 0.43 0.04 -0.25 9 1 -0.14 0.22 -0.16 0.28 -0.32 0.32 0.31 0.43 0.30 10 1 -0.26 0.08 0.04 0.42 -0.13 -0.05 -0.28 0.09 0.09 11 6 -0.03 -0.06 -0.06 -0.02 -0.02 -0.03 0.01 0.00 0.00 12 1 0.06 0.25 0.25 0.07 0.20 0.11 -0.03 -0.07 -0.03 13 1 0.05 0.13 0.55 0.14 0.03 0.23 -0.11 0.04 0.05 14 1 0.31 0.41 0.17 0.13 0.12 0.08 -0.01 0.09 -0.02 15 8 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1514.1852 1520.6317 1533.3181 Red. masses -- 1.0510 1.0580 1.0689 Frc consts -- 1.4197 1.4413 1.4806 IR Inten -- 1.7172 4.0968 2.1375 Raman Activ -- 6.1971 12.4459 9.2216 Depolar (P) -- 0.7423 0.7056 0.7291 Depolar (U) -- 0.8521 0.8274 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.03 0.02 0.02 -0.02 2 6 -0.01 -0.02 0.00 -0.02 0.01 0.02 0.03 0.02 -0.02 3 1 0.34 -0.09 -0.11 0.04 0.34 -0.08 -0.36 -0.30 0.18 4 1 -0.28 0.14 0.12 0.14 -0.10 -0.46 0.11 -0.03 0.38 5 1 0.26 0.33 0.30 -0.07 -0.35 -0.01 -0.15 0.05 -0.25 6 1 0.02 0.06 -0.05 0.10 -0.02 -0.01 -0.08 -0.05 0.05 7 6 -0.01 -0.03 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.01 8 1 0.20 0.03 -0.12 -0.13 0.01 0.07 0.02 -0.12 0.04 9 1 0.14 0.34 0.12 -0.10 0.05 -0.11 0.02 -0.01 0.02 10 1 -0.25 0.09 0.10 -0.06 0.03 0.06 0.08 0.00 0.10 11 6 -0.02 0.02 0.01 -0.04 0.01 0.02 -0.05 0.00 -0.03 12 1 0.07 0.15 0.01 0.19 0.31 -0.09 0.07 0.31 0.25 13 1 0.25 -0.10 -0.15 0.45 -0.15 -0.11 0.37 -0.10 -0.04 14 1 -0.03 -0.25 0.01 -0.12 -0.24 -0.05 0.19 -0.27 0.16 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1539.7028 1545.4564 3010.8187 Red. masses -- 1.0499 1.0511 1.0471 Frc consts -- 1.4664 1.4791 5.5923 IR Inten -- 6.4115 5.4026 35.8214 Raman Activ -- 6.4850 19.6043 52.2107 Depolar (P) -- 0.7267 0.7494 0.0469 Depolar (U) -- 0.8417 0.8568 0.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 3 1 -0.09 -0.12 0.05 0.05 0.13 -0.04 0.00 0.00 0.02 4 1 0.00 0.01 0.16 0.02 -0.02 -0.15 0.01 0.01 0.00 5 1 -0.02 0.06 -0.05 0.00 -0.07 0.02 0.00 0.00 0.00 6 1 0.05 -0.02 -0.02 0.06 0.01 -0.02 -0.12 -0.08 -0.26 7 6 0.00 -0.01 0.05 0.01 -0.01 0.03 -0.03 0.00 -0.05 8 1 0.05 0.45 -0.23 0.01 0.34 -0.16 0.32 0.36 0.68 9 1 0.05 -0.20 0.08 0.02 -0.12 0.04 0.18 -0.01 -0.20 10 1 -0.10 -0.10 -0.55 -0.10 -0.07 -0.39 -0.12 -0.35 0.07 11 6 -0.01 -0.02 0.02 0.00 0.03 -0.03 0.00 0.00 0.00 12 1 0.19 0.20 -0.28 -0.21 -0.12 0.46 -0.01 0.01 0.00 13 1 0.21 -0.02 0.14 -0.11 -0.02 -0.22 0.00 -0.01 0.00 14 1 -0.21 0.15 -0.16 0.34 -0.32 0.26 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3022.2360 3028.4077 3070.1430 Red. masses -- 1.0746 1.0434 1.0354 Frc consts -- 5.7831 5.6380 5.7498 IR Inten -- 114.9294 15.1229 7.7580 Raman Activ -- 74.5968 129.9958 118.8179 Depolar (P) -- 0.4184 0.0326 0.0117 Depolar (U) -- 0.5900 0.0632 0.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 2 6 -0.03 -0.02 -0.07 0.01 0.01 0.03 0.00 0.00 0.00 3 1 -0.02 -0.02 -0.06 -0.01 -0.01 -0.04 0.16 0.14 0.53 4 1 -0.02 -0.03 0.00 0.03 0.04 0.00 -0.28 -0.48 0.01 5 1 0.02 0.00 -0.02 -0.03 0.00 0.02 0.47 -0.05 -0.35 6 1 0.32 0.24 0.78 -0.13 -0.10 -0.31 -0.01 0.00 -0.02 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.11 0.11 0.22 -0.04 -0.04 -0.07 0.00 0.00 -0.01 9 1 0.06 0.00 -0.06 -0.02 0.00 0.02 0.00 0.00 0.00 10 1 -0.03 -0.09 0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 -0.01 -0.03 0.01 -0.03 0.00 0.00 -0.01 12 1 0.25 -0.15 0.07 0.63 -0.36 0.17 0.01 0.00 0.00 13 1 0.02 0.12 -0.04 0.06 0.27 -0.09 0.01 0.04 -0.01 14 1 -0.11 0.01 0.15 -0.29 0.03 0.37 -0.06 0.00 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3083.8723 3090.4573 3139.3379 Red. masses -- 1.0937 1.1005 1.1020 Frc consts -- 6.1283 6.1930 6.3992 IR Inten -- 35.4590 52.6116 34.0112 Raman Activ -- 49.4700 43.8678 63.0853 Depolar (P) -- 0.4710 0.6894 0.5606 Depolar (U) -- 0.6404 0.8161 0.7184 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 -0.01 -0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.05 0.04 0.16 4 1 -0.01 -0.02 0.00 0.03 0.06 0.00 0.07 0.11 -0.01 5 1 0.01 0.00 -0.01 -0.05 0.01 0.04 -0.05 0.00 0.03 6 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.02 -0.08 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.16 0.17 0.35 0.02 0.02 0.05 0.00 0.00 0.00 9 1 -0.18 -0.01 0.17 -0.03 0.00 0.03 0.02 0.00 -0.02 10 1 0.27 0.79 -0.20 0.03 0.10 -0.03 0.00 0.01 0.00 11 6 -0.01 0.01 0.00 0.07 -0.04 -0.03 -0.03 -0.07 0.05 12 1 0.06 -0.04 0.02 -0.47 0.28 -0.13 -0.11 0.05 -0.01 13 1 -0.01 -0.02 0.01 0.07 0.19 -0.07 0.19 0.83 -0.28 14 1 0.06 0.00 -0.08 -0.46 0.02 0.62 0.21 -0.03 -0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3144.4734 3145.3573 3147.5921 Red. masses -- 1.1017 1.1028 1.1036 Frc consts -- 6.4181 6.4279 6.4419 IR Inten -- 26.1046 18.9955 23.9342 Raman Activ -- 89.2763 76.9714 44.1487 Depolar (P) -- 0.5876 0.6697 0.7337 Depolar (U) -- 0.7402 0.8022 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.06 -0.06 -0.03 -0.05 0.00 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.01 -0.01 -0.05 0.15 0.12 0.50 -0.18 -0.14 -0.53 4 1 -0.05 -0.09 0.00 0.38 0.68 -0.03 0.10 0.20 0.01 5 1 -0.04 0.01 0.03 0.16 -0.03 -0.13 0.62 -0.08 -0.44 6 1 0.00 0.00 -0.01 0.02 0.02 0.05 -0.02 -0.01 -0.05 7 6 -0.06 -0.02 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.06 -0.07 -0.10 -0.01 -0.01 -0.01 0.00 0.00 -0.01 9 1 0.63 -0.02 -0.67 0.08 0.00 -0.08 0.02 0.00 -0.02 10 1 0.10 0.30 -0.05 0.01 0.04 -0.01 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 12 1 -0.01 0.00 0.00 0.05 -0.02 0.01 -0.04 0.02 -0.01 13 1 0.00 -0.01 0.00 -0.04 -0.17 0.06 0.02 0.10 -0.03 14 1 0.00 0.00 0.01 -0.03 0.01 0.04 0.02 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 90.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 402.28778 587.40472 824.77781 X 0.99769 -0.05887 0.03375 Y 0.05771 0.99774 0.03442 Z -0.03570 -0.03239 0.99884 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21530 0.14745 0.10501 Rotational constants (GHZ): 4.48619 3.07240 2.18815 Zero-point vibrational energy 373226.9 (Joules/Mol) 89.20337 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.92 175.93 221.41 278.49 359.04 (Kelvin) 413.85 434.56 564.97 769.73 917.32 1187.25 1280.08 1467.88 1554.69 1620.26 1663.87 1696.09 1707.09 1712.04 1765.76 1789.79 2010.27 2044.48 2075.08 2141.65 2157.00 2176.55 2178.57 2187.85 2206.10 2215.29 2223.56 4331.89 4348.32 4357.20 4417.25 4437.00 4446.47 4516.80 4524.19 4525.46 4528.68 Zero-point correction= 0.142155 (Hartree/Particle) Thermal correction to Energy= 0.149984 Thermal correction to Enthalpy= 0.150928 Thermal correction to Gibbs Free Energy= 0.110556 Sum of electronic and zero-point Energies= -308.729113 Sum of electronic and thermal Energies= -308.721283 Sum of electronic and thermal Enthalpies= -308.720339 Sum of electronic and thermal Free Energies= -308.760712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.117 26.468 84.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 26.769 Vibrational 92.339 20.507 18.797 Vibration 1 0.605 1.947 3.400 Vibration 2 0.610 1.931 3.064 Vibration 3 0.619 1.898 2.624 Vibration 4 0.635 1.849 2.193 Vibration 5 0.662 1.764 1.734 Vibration 6 0.685 1.697 1.488 Vibration 7 0.694 1.670 1.406 Vibration 8 0.760 1.486 0.990 Vibration 9 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.140629D-50 -50.851925 -117.090884 Total V=0 0.342394D+15 14.534527 33.466984 Vib (Bot) 0.264857D-63 -63.576988 -146.391426 Vib (Bot) 1 0.199510D+01 0.299964 0.690692 Vib (Bot) 2 0.167040D+01 0.222820 0.513062 Vib (Bot) 3 0.131617D+01 0.119311 0.274725 Vib (Bot) 4 0.103266D+01 0.013956 0.032134 Vib (Bot) 5 0.782266D+00 -0.106646 -0.245561 Vib (Bot) 6 0.665691D+00 -0.176728 -0.406930 Vib (Bot) 7 0.628935D+00 -0.201394 -0.463727 Vib (Bot) 8 0.456320D+00 -0.340731 -0.784562 Vib (Bot) 9 0.297548D+00 -0.526443 -1.212179 Vib (V=0) 0.644857D+02 1.809463 4.166443 Vib (V=0) 1 0.255680D+01 0.407696 0.938755 Vib (V=0) 2 0.224363D+01 0.350950 0.808093 Vib (V=0) 3 0.190794D+01 0.280565 0.646025 Vib (V=0) 4 0.164734D+01 0.216782 0.499159 Vib (V=0) 5 0.142841D+01 0.154852 0.356560 Vib (V=0) 6 0.133255D+01 0.124684 0.287096 Vib (V=0) 7 0.130347D+01 0.115100 0.265028 Vib (V=0) 8 0.117693D+01 0.070749 0.162905 Vib (V=0) 9 0.108184D+01 0.034162 0.078661 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335979D+08 7.526312 17.329973 Rotational 0.158035D+06 5.198752 11.970569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002166 0.000001954 -0.000050531 2 6 0.000023213 -0.000007342 0.000051700 3 1 -0.000008796 -0.000000505 -0.000002235 4 1 -0.000012223 -0.000001044 0.000007814 5 1 -0.000011882 -0.000003233 0.000018088 6 1 -0.000013719 0.000007582 0.000003637 7 6 0.000004386 -0.000005814 -0.000089863 8 1 0.000005700 0.000007968 0.000010701 9 1 0.000015383 0.000005926 -0.000004564 10 1 0.000016769 -0.000002797 0.000010137 11 6 -0.000049849 0.000024912 0.000017901 12 1 -0.000007082 -0.000008068 -0.000004884 13 1 0.000008907 -0.000006119 0.000005907 14 1 0.000006745 -0.000002804 -0.000004624 15 8 0.000038776 0.000011585 -0.000025556 16 8 -0.000014162 -0.000022201 0.000056371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089863 RMS 0.000023200 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000002( 17) -0.000051( 33) 2 C 0.000023( 2) -0.000007( 18) 0.000052( 34) 3 H -0.000009( 3) -0.000001( 19) -0.000002( 35) 4 H -0.000012( 4) -0.000001( 20) 0.000008( 36) 5 H -0.000012( 5) -0.000003( 21) 0.000018( 37) 6 H -0.000014( 6) 0.000008( 22) 0.000004( 38) 7 C 0.000004( 7) -0.000006( 23) -0.000090( 39) 8 H 0.000006( 8) 0.000008( 24) 0.000011( 40) 9 H 0.000015( 9) 0.000006( 25) -0.000005( 41) 10 H 0.000017( 10) -0.000003( 26) 0.000010( 42) 11 C -0.000050( 11) 0.000025( 27) 0.000018( 43) 12 H -0.000007( 12) -0.000008( 28) -0.000005( 44) 13 H 0.000009( 13) -0.000006( 29) 0.000006( 45) 14 H 0.000007( 14) -0.000003( 30) -0.000005( 46) 15 O 0.000039( 15) 0.000012( 31) -0.000026( 47) 16 O -0.000014( 16) -0.000022( 32) 0.000056( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000089863 RMS 0.000023200 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 --- 0.00063 0.00082 0.00145 0.00219 0.00562 Eigenvalues --- 0.00905 0.01192 0.02123 0.02927 0.04920 Eigenvalues --- 0.05740 0.06573 0.06932 0.07162 0.09561 Eigenvalues --- 0.09835 0.10335 0.11200 0.11611 0.11868 Eigenvalues --- 0.13283 0.14461 0.14703 0.17545 0.17905 Eigenvalues --- 0.22417 0.23694 0.34254 0.35293 0.38006 Eigenvalues --- 0.53209 0.58674 0.67930 0.69530 0.74150 Eigenvalues --- 0.76690 0.77425 0.81115 0.81955 0.85216 Eigenvalues --- 0.85914 0.93475 Angle between quadratic step and forces= 83.84 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000002 0.000006 -0.000015 -0.000025 -0.000015 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.29628 0.00000 0.00000 0.00041 0.00050 -1.29578 Y1 0.35765 0.00000 0.00000 0.00022 0.00026 0.35790 Z1 -3.29309 -0.00005 0.00000 -0.00020 -0.00023 -3.29332 X2 -1.14912 0.00002 0.00000 0.00009 0.00010 -1.14902 Y2 0.38771 -0.00001 0.00000 0.00002 0.00006 0.38777 Z2 -0.41835 0.00005 0.00000 -0.00001 -0.00003 -0.41838 X3 0.53944 -0.00001 0.00000 0.00056 0.00065 0.54009 Y3 -0.10188 0.00000 0.00000 0.00071 0.00069 -0.10118 Z3 -4.12548 0.00000 0.00000 -0.00013 -0.00011 -4.12559 X4 -1.85543 -0.00001 0.00000 -0.00015 0.00001 -1.85542 Y4 2.22517 0.00000 0.00000 0.00013 0.00018 2.22535 Z4 -3.98052 0.00001 0.00000 0.00000 -0.00004 -3.98056 X5 -2.69183 -0.00001 0.00000 0.00071 0.00076 -2.69106 Y5 -1.03427 0.00000 0.00000 -0.00011 -0.00003 -1.03430 Z5 -3.91825 0.00002 0.00000 -0.00013 -0.00019 -3.91845 X6 -2.94946 -0.00001 0.00000 -0.00011 -0.00010 -2.94956 Y6 1.03687 0.00001 0.00000 0.00006 0.00015 1.03702 Z6 0.39455 0.00000 0.00000 -0.00036 -0.00043 0.39412 X7 0.87167 0.00000 0.00000 0.00003 0.00003 0.87170 Y7 2.67556 -0.00001 0.00000 0.00000 -0.00002 2.67553 Z7 2.85977 -0.00009 0.00000 0.00008 0.00011 2.85988 X8 -0.90246 0.00001 0.00000 -0.00055 -0.00054 -0.90300 Y8 3.57319 0.00001 0.00000 -0.00150 -0.00147 3.57172 Z8 3.47294 0.00001 0.00000 0.00071 0.00069 3.47364 X9 2.42685 0.00002 0.00000 -0.00106 -0.00103 2.42582 Y9 4.00822 0.00001 0.00000 0.00142 0.00135 4.00957 Z9 3.12390 0.00000 0.00000 -0.00034 -0.00027 3.12363 X10 1.19624 0.00002 0.00000 0.00196 0.00188 1.19812 Y10 0.99252 0.00000 0.00000 0.00046 0.00042 0.99295 Z10 4.02432 0.00001 0.00000 0.00031 0.00034 4.02467 X11 1.35503 -0.00005 0.00000 -0.00045 -0.00056 1.35447 Y11 -3.38614 0.00002 0.00000 -0.00022 -0.00027 -3.38641 Z11 -0.09243 0.00002 0.00000 -0.00007 -0.00003 -0.09246 X12 1.15414 -0.00001 0.00000 -0.00137 -0.00146 1.15269 Y12 -4.13839 -0.00001 0.00000 -0.00188 -0.00192 -4.14031 Z12 -2.01736 0.00000 0.00000 0.00063 0.00066 -2.01670 X13 1.55076 0.00001 0.00000 0.00064 0.00045 1.55121 Y13 -4.97144 -0.00001 0.00000 0.00083 0.00078 -4.97066 Z13 1.21709 0.00001 0.00000 0.00110 0.00115 1.21823 X14 3.06005 0.00001 0.00000 -0.00046 -0.00053 3.05952 Y14 -2.21159 0.00000 0.00000 -0.00002 -0.00011 -2.21170 Z14 -0.00228 0.00000 0.00000 -0.00195 -0.00187 -0.00415 X15 -0.82793 0.00004 0.00000 -0.00009 -0.00018 -0.82811 Y15 -2.02696 0.00001 0.00000 0.00007 0.00010 -2.02686 Z15 0.69056 -0.00003 0.00000 -0.00012 -0.00013 0.69043 X16 0.80092 -0.00001 0.00000 -0.00004 0.00001 0.80092 Y16 2.07858 -0.00002 0.00000 -0.00014 -0.00017 2.07841 Z16 0.24390 0.00006 0.00000 0.00035 0.00038 0.24428 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-3.746381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10O2|PCUSER|12-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetaldehyde dimethyl acetal(CH3 CH(OCH||0,1|C,-0.6859604186,0.1892579661,-1.7426301327|C,-0.608089692, 0.2051688449,-0.2213825818|H,0.2854574555,-0.053910142,-2.183109292|H, -0.9818505114,1.1775095628,-2.1064000216|H,-1.4244537419,-0.5473118855 ,-2.0734510508|H,-1.5607864922,0.548687117,0.2087857339|C,0.4612691039 ,1.415843861,1.5133244905|H,-0.4775602287,1.8908511566,1.8378025208|H, 1.2842324907,2.1210577653,1.6530969057|H,0.6330237323,0.5252204703,2.1 295788202|C,0.7170484597,-1.7918680741,-0.0489093263|H,0.6107463771,-2 .1899411513,-1.0675414886|H,0.8206280404,-2.6307747199,0.6440553579|H, 1.6193088228,-1.1703232361,-0.0012062678|O,-0.4381198949,-1.0726216866 ,0.3654293332|O,0.4238260621,1.099936621,0.1290674273||Version=x86-Win 32-G03RevB.04|State=1-A|HF=-308.8712677|RMSD=5.275e-009|RMSF=2.320e-00 5|Dipole=0.0969213,0.0059855,-0.0008781|DipoleDeriv=0.0788322,-0.01899 69,-0.0289242,0.027185,0.0072273,-0.018329,-0.0502634,0.0353209,-0.167 6402,0.77258,0.2376027,0.3614063,-0.0282671,1.400767,0.1904995,0.24914 92,-0.1475279,0.82312,-0.0845756,0.0431083,0.068941,0.0348144,0.059938 5,-0.0281692,0.0322641,-0.0147315,0.0261833,0.0562424,0.04756,-0.02116 59,0.0562857,-0.090934,0.0732758,-0.0224176,0.0545102,0.0294899,-0.017 1766,-0.0826977,-0.0400867,-0.0926433,-0.0241506,-0.056064,-0.0250218, -0.039741,0.0052518,-0.1561506,0.0396821,0.0152549,0.082966,-0.0786218 ,-0.048312,0.0923002,-0.0104505,-0.065205,0.3403651,-0.0446204,-0.0169 324,-0.0198668,0.4072436,0.1276842,0.077436,0.2882127,0.787618,-0.1335 314,0.1235954,0.09539,0.0636455,-0.0110483,-0.0432375,-0.0077462,-0.06 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77071,-0.1974862,2.1354024,-0.9608357,0.024524,-2.2549311,4.1863177,-2 .2896282,-1.2058776,-2.7276727,-0.1942256,-0.48423,-1.231495,-1.024704 2,1.5160044,0.2115354,-1.9482986,-1.2589333,-1.8200262,0.7114649,-1.92 46372,1.3414186,-0.7262568,0.8206424,4.8085661,-1.0027838,0.310471,-2. 1855821,0.0594363,2.0921577,-0.6925605,1.1575157,-0.6104352,0.0462387, -1.3445829,-0.441146,-0.9457513,0.0472232,-0.4600285,2.4725858,-0.5944 39,-2.2498347,-1.3440597,1.7356013,-1.1304608,-1.6012545,0.408399,-0.4 732238,0.4292762,-1.8149436,6.3988411,0.6231312,-2.8612569,1.7256027,- 0.5650478,0.5005725,-1.5885431,-1.0033113,2.9345186,-2.2248688,-3.9009 901,-2.3606284,-1.4728974,-2.2585456,-0.6516328,-1.3276113,-1.5398086, -2.5079732,-3.0975381,-0.7714686,-1.996952,-1.2119661,-0.9408547,-0.50 5093,-0.7697061,-1.9330562,-1.8407276,-1.8591349,-7.2986973,1.5036554, -0.9035432,1.5045245,-0.3011364,-1.1054963,1.1690439,-2.0151513,1.2949 065,-0.3577453,1.1639611,0.6810955,1.3840021,-0.2475522,0.9665863,-2.0 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 42 minutes 19.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 10:36:06 2010.