Entering Gaussian System, Link 0=g03 Input=c00031.gjf Output=c00031.log Initial command: l1.exe .\gxx.inp c00031.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3568. 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 18-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; -------- m-Cresol -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26165 -1.24597 -0.00003 C 1.13456 -1.22545 -0.00016 C 1.79737 0.00412 -0.00003 C 1.08133 1.19793 0.00023 C -0.32347 1.18205 0.00028 C -0.98407 -0.04701 0.00022 H 1.69731 -2.15747 -0.00025 H 2.88417 0.02287 0. H 1.60963 2.14822 0.00045 H -2.0693 -0.0971 0.00041 O -0.9847 -2.4094 -0.00003 H -0.36912 -3.15863 -0.00014 C -1.10392 2.47655 -0.00026 H -0.87293 3.08039 -0.88671 H -2.18295 2.29468 0.0082 H -0.86021 3.08888 0.87683 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 -0.261649 -1.245969 -0.000033 2 6 0 1.134563 -1.225454 -0.000161 3 6 0 1.797374 0.004119 -0.000025 4 6 0 1.081329 1.197934 0.000227 5 6 0 -0.323466 1.182053 0.000280 6 6 0 -0.984068 -0.047015 0.000220 7 1 0 1.697306 -2.157469 -0.000246 8 1 0 2.884171 0.022875 0.000004 9 1 0 1.609632 2.148216 0.000446 10 1 0 -2.069297 -0.097099 0.000406 11 8 0 -0.984699 -2.409396 -0.000033 12 1 0 -0.369118 -3.158631 -0.000137 13 6 0 -1.103917 2.476552 -0.000263 14 1 0 -0.872933 3.080394 -0.886714 15 1 0 -2.182951 2.294680 0.008204 16 1 0 -0.860212 3.088883 0.876826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396363 0.000000 3 C 2.408796 1.396842 0.000000 4 C 2.788594 2.423973 1.392090 0.000000 5 C 2.428809 2.814594 2.426003 1.404885 0.000000 6 C 1.399779 2.424317 2.781912 2.411589 1.395350 7 H 2.160633 1.088729 2.163903 3.411474 3.903322 8 H 3.392072 2.149291 1.086959 2.151977 3.410665 9 H 3.875846 3.406954 2.152300 1.087262 2.161097 10 H 2.141844 3.396750 3.867996 3.406399 2.164291 11 O 1.369804 2.427548 3.683067 4.157078 3.651812 12 H 1.915678 2.449129 3.833624 4.591672 4.340924 13 C 3.816619 4.326158 3.811878 2.531830 1.511566 14 H 4.458396 4.832840 4.168960 2.854726 2.166188 15 H 4.028358 4.837077 4.592355 3.443608 2.166953 16 H 4.462971 4.833398 4.165021 2.848455 2.166202 6 7 8 9 10 6 C 0.000000 7 H 3.412298 0.000000 8 H 3.868871 2.482448 0.000000 9 H 3.397987 4.306577 2.478210 0.000000 10 H 1.086385 4.293300 4.954921 4.309983 0.000000 11 O 2.362381 2.693810 4.569912 5.244271 2.554031 12 H 3.171800 2.296178 4.550370 5.663750 3.501941 13 C 2.526411 5.414886 4.682455 2.733341 2.748752 14 H 3.252644 5.901454 4.924483 2.796272 3.509235 15 H 2.630764 5.905768 5.553098 3.795418 2.394490 16 H 3.258471 5.902064 4.918296 2.784425 3.518591 11 12 13 14 15 11 O 0.000000 12 H 0.969687 0.000000 13 C 4.887402 5.682888 0.000000 14 H 5.562058 6.321810 1.097167 0.000000 15 H 4.854298 5.747057 1.094287 1.770416 0.000000 16 H 5.569152 6.327849 1.097099 1.763606 1.770566 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] 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 -1.218684 -0.368388 0.000033 2 6 0 -1.318953 1.024370 0.000161 3 6 0 -0.151286 1.791001 0.000025 4 6 0 1.099964 1.180846 -0.000227 5 6 0 1.205592 -0.220062 -0.000280 6 6 0 0.038237 -0.984448 -0.000220 7 1 0 -2.296129 1.504429 0.000246 8 1 0 -0.226559 2.875350 -0.000004 9 1 0 2.001013 1.789326 -0.000446 10 1 0 0.082164 -2.069944 -0.000406 11 8 0 -2.315244 -1.189313 0.000033 12 1 0 -3.114893 -0.640812 0.000137 13 6 0 2.562717 -0.885676 0.000263 14 1 0 3.144329 -0.603353 0.886714 15 1 0 2.474813 -1.976394 -0.008204 16 1 0 3.151687 -0.589945 -0.876826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6589707 1.7888291 1.2104732 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.302978516293 -0.696153058221 0.000061915012 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 -2.302978516293 -0.696153058221 0.000061915012 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 -2.302978516293 -0.696153058221 0.000061915012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.302978516293 -0.696153058221 0.000061915012 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.492459750668 1.935778665950 0.000303605126 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.492459750668 1.935778665950 0.000303605126 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.492459750668 1.935778665950 0.000303605126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.492459750668 1.935778665950 0.000303605126 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.285889195656 3.384500485277 0.000047518511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.285889195656 3.384500485277 0.000047518511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.285889195656 3.384500485277 0.000047518511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.285889195656 3.384500485277 0.000047518511 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.078630333835 2.231475728315 -0.000428497644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.078630333835 2.231475728315 -0.000428497644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.078630333835 2.231475728315 -0.000428497644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.078630333835 2.231475728315 -0.000428497644 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.278238499535 -0.415857630300 -0.000529719520 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.278238499535 -0.415857630300 -0.000529719520 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.278238499535 -0.415857630300 -0.000529719520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.278238499535 -0.415857630300 -0.000529719520 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.072258390496 -1.860336859796 -0.000416233113 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 C6 Shell 22 SP 3 bf 77 - 80 0.072258390496 -1.860336859796 -0.000416233113 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 C6 Shell 23 SP 1 bf 81 - 84 0.072258390496 -1.860336859796 -0.000416233113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.072258390496 -1.860336859796 -0.000416233113 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.339055439286 2.842959161309 0.000464257000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.339055439286 2.842959161309 0.000464257000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.428134090194 5.433624672952 -0.000007998241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.428134090194 5.433624672952 -0.000007998241 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.781367502841 3.381336935724 -0.000843645512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.781367502841 3.381336935724 -0.000843645512 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.155266627881 -3.911627492980 -0.000767475395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.155266627881 -3.911627492980 -0.000767475395 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -4.375176738440 -2.247476768417 0.000063034864 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 O11 Shell 34 SP 3 bf 100 - 103 -4.375176738440 -2.247476768417 0.000063034864 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 O11 Shell 35 SP 1 bf 104 - 107 -4.375176738440 -2.247476768417 0.000063034864 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -4.375176738440 -2.247476768417 0.000063034864 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -5.886294321084 -1.210958852151 0.000259336969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -5.886294321084 -1.210958852151 0.000259336969 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 39 S 6 bf 116 - 116 4.842833437480 -1.673685808137 0.000496275178 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 C13 Shell 40 SP 3 bf 117 - 120 4.842833437480 -1.673685808137 0.000496275178 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 C13 Shell 41 SP 1 bf 121 - 124 4.842833437480 -1.673685808137 0.000496275178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 42 D 1 bf 125 - 130 4.842833437480 -1.673685808137 0.000496275178 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 5.941920716503 -1.140171499079 1.675646809888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 5.941920716503 -1.140171499079 1.675646809888 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.676718842432 -3.734843462460 -0.015503872783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.676718842432 -3.734843462460 -0.015503872783 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.955824876059 -1.114834454509 -1.656960872132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.955824876059 -1.114834454509 -1.656960872132 0.1612777588D+00 0.1000000000D+01 There are 136 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -346.782951865 A.U. after 13 cycles Convg = 0.8591D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 274 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17503 -10.24456 -10.19446 -10.18808 -10.18377 Alpha occ. eigenvalues -- -10.18049 -10.17706 -10.17572 -1.05463 -0.84609 Alpha occ. eigenvalues -- -0.76482 -0.73403 -0.68263 -0.60437 -0.59743 Alpha occ. eigenvalues -- -0.52063 -0.49221 -0.46527 -0.43304 -0.41746 Alpha occ. eigenvalues -- -0.40667 -0.39476 -0.39455 -0.36847 -0.35152 Alpha occ. eigenvalues -- -0.33247 -0.32094 -0.24012 -0.21503 Alpha virt. eigenvalues -- 0.00617 0.01669 0.07059 0.09891 0.12378 Alpha virt. eigenvalues -- 0.14437 0.15389 0.16186 0.18738 0.19543 Alpha virt. eigenvalues -- 0.20485 0.24557 0.25232 0.30734 0.32463 Alpha virt. eigenvalues -- 0.35735 0.38810 0.44559 0.51280 0.52212 Alpha virt. eigenvalues -- 0.53835 0.55654 0.55776 0.59356 0.60773 Alpha virt. eigenvalues -- 0.60854 0.61842 0.62666 0.64434 0.64986 Alpha virt. eigenvalues -- 0.67297 0.71580 0.73259 0.75635 0.76057 Alpha virt. eigenvalues -- 0.77504 0.83860 0.84319 0.86440 0.88314 Alpha virt. eigenvalues -- 0.89427 0.90072 0.92315 0.95520 0.96261 Alpha virt. eigenvalues -- 0.96574 0.99122 1.00156 1.05888 1.13452 Alpha virt. eigenvalues -- 1.15997 1.16908 1.21688 1.25291 1.28012 Alpha virt. eigenvalues -- 1.36190 1.36277 1.38357 1.39860 1.46778 Alpha virt. eigenvalues -- 1.48417 1.48988 1.50169 1.71729 1.73644 Alpha virt. eigenvalues -- 1.78368 1.79554 1.84951 1.89119 1.89845 Alpha virt. eigenvalues -- 1.90544 1.92036 1.94268 1.97989 1.98072 Alpha virt. eigenvalues -- 2.06859 2.11685 2.15277 2.16049 2.19203 Alpha virt. eigenvalues -- 2.21911 2.31596 2.32545 2.33468 2.36091 Alpha virt. eigenvalues -- 2.38837 2.42058 2.51000 2.54690 2.61682 Alpha virt. eigenvalues -- 2.66568 2.67580 2.74878 2.76898 2.83904 Alpha virt. eigenvalues -- 2.88290 2.96975 3.12565 3.42169 3.93914 Alpha virt. eigenvalues -- 4.09558 4.12112 4.18208 4.24552 4.36284 Alpha virt. eigenvalues -- 4.44842 4.75241 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17503 -10.24456 -10.19446 -10.18808 -10.18377 1 1 C 1S -0.00004 0.99295 -0.00006 -0.00028 -0.00468 2 2S 0.00016 0.04934 0.00011 0.00006 -0.00089 3 2PX -0.00031 -0.00072 -0.00001 0.00000 0.00003 4 2PY -0.00030 -0.00049 0.00001 -0.00004 -0.00036 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00032 -0.01981 -0.00350 -0.00381 0.00946 7 3PX 0.00306 -0.00897 -0.00187 -0.00127 0.00201 8 3PY 0.00300 -0.00677 -0.00092 -0.00130 0.00450 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00859 0.00008 0.00000 -0.00026 11 4YY 0.00002 -0.00871 0.00002 0.00005 -0.00045 12 4ZZ -0.00007 -0.00933 0.00005 0.00003 -0.00018 13 4XY 0.00000 0.00038 -0.00002 0.00000 0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00418 -0.00033 0.06230 0.99084 17 2S 0.00022 -0.00063 -0.00021 0.00246 0.04990 18 2PX 0.00004 -0.00013 -0.00003 -0.00032 0.00018 19 2PY 0.00007 0.00028 0.00001 -0.00016 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00287 0.01232 0.00306 0.00793 -0.02064 22 3PX -0.00199 0.00604 0.00186 0.00404 -0.00459 23 3PY 0.00045 -0.00439 -0.00066 -0.00053 0.00277 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00006 -0.00025 0.00000 -0.00093 -0.00925 26 4YY -0.00007 -0.00044 0.00000 -0.00092 -0.00916 27 4ZZ 0.00006 -0.00033 -0.00007 -0.00082 -0.00951 28 4XY -0.00002 -0.00013 0.00000 -0.00014 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00006 0.00058 0.99058 -0.06275 32 2S -0.00006 0.00017 0.00011 0.04960 -0.00381 33 2PX -0.00006 0.00009 -0.00002 -0.00005 0.00024 34 2PY -0.00005 0.00010 0.00001 -0.00021 0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00181 -0.00701 -0.00339 -0.01881 0.01027 37 3PX -0.00041 -0.00019 0.00008 -0.00039 -0.00101 38 3PY -0.00080 0.00362 0.00196 0.00472 -0.00474 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00003 0.00005 -0.00912 0.00017 41 4YY 0.00000 0.00006 0.00005 -0.00927 0.00034 42 4ZZ 0.00000 0.00003 0.00003 -0.00949 0.00038 43 4XY 0.00002 0.00003 -0.00004 0.00001 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 -0.00013 0.01343 0.02231 -0.00218 47 2S 0.00009 -0.00035 0.00013 0.00043 0.00008 48 2PX -0.00001 0.00006 0.00002 0.00034 0.00002 49 2PY -0.00003 0.00004 0.00035 -0.00011 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00093 0.00525 0.00708 0.00868 -0.00514 52 3PX 0.00034 -0.00307 -0.00170 -0.00415 0.00260 53 3PY 0.00051 -0.00165 -0.00293 -0.00110 0.00152 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00001 -0.00036 -0.00054 0.00013 56 4YY -0.00001 0.00000 -0.00060 -0.00051 0.00006 57 4ZZ 0.00004 -0.00013 -0.00031 -0.00044 0.00008 58 4XY 0.00003 -0.00003 0.00006 0.00011 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00008 0.99262 -0.00081 0.00031 62 2S 0.00002 0.00024 0.04956 0.00007 -0.00022 63 2PX -0.00007 0.00009 -0.00006 0.00002 0.00005 64 2PY -0.00001 0.00001 -0.00003 -0.00003 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00096 -0.00747 -0.01949 -0.00401 0.00423 67 3PX 0.00012 0.00358 0.00291 0.00168 -0.00259 68 3PY 0.00036 -0.00061 -0.00062 -0.00132 0.00119 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00003 -0.00910 0.00003 -0.00002 71 4YY 0.00004 0.00003 -0.00901 0.00006 0.00001 72 4ZZ 0.00003 0.00005 -0.00934 0.00004 -0.00009 73 4XY 0.00000 0.00002 0.00008 -0.00001 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00364 0.01549 -0.00037 -0.00013 77 2S 0.00013 -0.00069 0.00014 -0.00021 0.00007 78 2PX -0.00002 0.00022 -0.00029 0.00001 0.00001 79 2PY 0.00001 -0.00021 -0.00024 -0.00004 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00060 0.01240 0.00849 0.00274 -0.00387 82 3PX 0.00013 -0.00091 0.00164 -0.00009 -0.00037 83 3PY -0.00129 0.00720 0.00348 0.00194 -0.00263 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 -0.00045 -0.00054 0.00001 0.00009 86 4YY -0.00007 -0.00019 -0.00043 0.00000 0.00005 87 4ZZ 0.00002 -0.00034 -0.00036 -0.00007 0.00003 88 4XY 0.00003 -0.00002 -0.00011 0.00000 -0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00010 0.00016 0.00006 0.00000 -0.00047 92 2S -0.00043 0.00194 0.00049 0.00083 0.00084 93 8 H 1S 0.00001 -0.00008 -0.00006 -0.00048 0.00008 94 2S 0.00009 -0.00062 -0.00036 0.00092 0.00081 95 9 H 1S -0.00002 0.00011 0.00001 0.00003 -0.00008 96 2S -0.00014 0.00090 0.00048 0.00080 -0.00061 97 10 H 1S -0.00001 0.00017 -0.00002 0.00008 -0.00010 98 2S -0.00062 0.00180 0.00054 0.00051 -0.00053 99 11 O 1S 0.99269 0.00013 0.00000 -0.00001 -0.00002 100 2S 0.02562 0.00106 0.00001 -0.00003 -0.00013 101 2PX -0.00016 -0.00001 -0.00002 -0.00001 -0.00002 102 2PY 0.00103 -0.00002 0.00001 -0.00002 0.00002 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.01406 -0.00586 -0.00030 -0.00008 0.00077 105 3PX 0.00116 -0.00224 0.00013 0.00004 0.00028 106 3PY 0.00051 -0.00163 -0.00013 0.00017 -0.00015 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00819 -0.00010 0.00003 -0.00002 -0.00001 109 4YY -0.00827 0.00027 -0.00003 0.00002 -0.00001 110 4ZZ -0.00822 0.00083 -0.00002 -0.00004 -0.00008 111 4XY 0.00006 -0.00062 0.00001 0.00003 0.00002 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00041 0.00018 0.00004 -0.00003 0.00003 115 2S -0.00102 -0.00032 -0.00002 0.00007 0.00009 116 13 C 1S 0.00001 -0.00004 0.00853 -0.00011 0.00008 117 2S 0.00005 -0.00014 0.00034 -0.00009 -0.00001 118 2PX 0.00000 0.00002 0.00031 0.00001 -0.00003 119 2PY -0.00001 -0.00001 -0.00006 -0.00002 0.00002 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00033 -0.00009 0.00210 -0.00010 0.00088 122 3PX 0.00009 -0.00016 -0.00147 0.00011 -0.00032 123 3PY -0.00011 -0.00019 0.00003 0.00026 0.00009 124 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4XX 0.00001 0.00003 -0.00050 -0.00003 0.00001 126 4YY 0.00001 -0.00006 -0.00028 -0.00001 0.00001 127 4ZZ 0.00002 -0.00006 -0.00012 -0.00002 0.00000 128 4XY 0.00002 0.00000 0.00019 -0.00003 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00001 -0.00002 -0.00014 -0.00003 0.00000 132 2S 0.00003 0.00001 0.00046 -0.00006 0.00000 133 15 H 1S 0.00001 -0.00004 -0.00009 0.00001 -0.00002 134 2S 0.00000 -0.00006 -0.00035 0.00011 -0.00004 135 16 H 1S 0.00001 -0.00002 -0.00014 -0.00003 0.00000 136 2S 0.00003 0.00001 0.00045 -0.00006 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18049 -10.17706 -10.17572 -1.05463 -0.84609 1 1 C 1S -0.00002 -0.00415 -0.00001 -0.08153 -0.07235 2 2S -0.00017 -0.00085 -0.00029 0.15349 0.14342 3 2PX 0.00000 -0.00032 -0.00002 -0.09581 0.07677 4 2PY 0.00001 0.00015 -0.00001 -0.06297 0.04704 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S 0.00171 0.00937 0.00455 0.04381 0.08642 7 3PX 0.00123 0.00466 0.00232 0.04121 0.02285 8 3PY 0.00060 0.00059 0.00171 0.04274 0.01879 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00039 -0.00004 0.00994 -0.00211 11 4YY -0.00003 -0.00035 -0.00002 -0.00222 0.00235 12 4ZZ -0.00007 -0.00019 -0.00010 -0.01348 -0.00797 13 4XY -0.00003 0.00013 -0.00002 0.01576 -0.00539 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00007 0.00019 0.00086 -0.01685 -0.08439 17 2S 0.00003 0.00008 0.00020 0.03330 0.16076 18 2PX -0.00001 -0.00001 -0.00003 -0.00433 0.05540 19 2PY 0.00000 0.00003 -0.00002 -0.02343 -0.02017 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S -0.00109 -0.00385 -0.00514 -0.02369 0.09658 22 3PX -0.00082 -0.00229 -0.00274 -0.03520 0.00056 23 3PY 0.00057 0.00083 0.00127 -0.00604 0.00167 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00004 0.00008 -0.00105 0.00344 26 4YY 0.00000 0.00011 0.00004 0.00520 0.00192 27 4ZZ 0.00000 0.00002 0.00005 -0.00174 -0.00956 28 4XY 0.00001 -0.00002 0.00002 0.00137 -0.00022 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00034 -0.02291 -0.00319 -0.09010 32 2S -0.00019 -0.00022 -0.00183 0.00562 0.17286 33 2PX -0.00001 0.00001 -0.00028 -0.00279 0.00584 34 2PY 0.00001 0.00002 0.00021 -0.00448 -0.05766 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00227 0.00404 0.01001 0.03332 0.10984 37 3PX 0.00086 0.00013 0.00173 -0.01128 0.00039 38 3PY -0.00107 -0.00226 -0.00456 -0.00780 -0.00625 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00001 -0.00024 0.00037 0.00291 41 4YY 0.00000 -0.00002 -0.00002 0.00032 0.00290 42 4ZZ -0.00008 -0.00009 0.00000 -0.00036 -0.01026 43 4XY -0.00003 0.00000 0.00007 0.00061 -0.00028 44 4XZ 0.00000 0.00000 0.00000 0.00000 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0.00075 -0.07907 120 2PZ 0.00206 -0.00092 -0.10406 0.04282 0.00010 121 3S 5.03737 -1.74510 0.02447 0.03121 -5.22525 122 3PX -1.00921 0.66189 -0.00972 -0.01083 1.46987 123 3PY 0.40723 -0.02874 -0.00252 0.00314 -0.69453 124 3PZ 0.01168 0.00259 -0.08708 0.02839 0.00428 125 4XX -0.04335 -0.04519 -0.00016 0.00059 -0.06292 126 4YY -0.03967 0.03593 -0.00442 0.00062 0.02389 127 4ZZ -0.09513 0.02819 0.00447 -0.00166 0.11256 128 4XY -0.08471 0.01057 -0.00342 0.00014 0.05914 129 4XZ 0.00803 -0.00106 -0.22703 0.08128 0.00075 130 4YZ -0.01614 0.00219 0.39238 -0.05635 -0.00165 131 14 H 1S -0.38450 0.07411 0.12735 -0.04928 0.24119 132 2S -0.46222 -0.00418 -0.04603 0.01088 0.19943 133 15 H 1S -0.38429 0.09154 -0.00262 -0.00181 0.27657 134 2S -0.55041 0.15535 -0.00455 -0.00190 0.29435 135 16 H 1S -0.37269 0.07354 -0.12644 0.04639 0.24302 136 2S -0.45968 -0.00245 0.04622 -0.01071 0.20190 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.48988 1.50169 1.71729 1.73644 1.78368 1 1 C 1S 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0.00007 0.00069 0.00013 133 15 H 1S 0.00727 -0.00081 0.00011 0.00000 0.00000 134 2S 0.00609 -0.00208 0.00001 0.00000 0.00000 135 16 H 1S -0.00078 0.00254 0.00040 0.00301 0.00070 136 2S -0.00182 0.00247 0.00008 0.00069 0.00014 131 132 133 134 135 131 14 H 1S 0.21136 132 2S 0.10602 0.13818 133 15 H 1S -0.00041 -0.00611 0.21226 134 2S -0.00573 -0.01552 0.10471 0.13459 135 16 H 1S -0.00041 -0.00655 -0.00041 -0.00572 0.21138 136 2S -0.00655 -0.01919 -0.00610 -0.01549 0.10602 136 136 2S 0.13818 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.71956 3 2PX 0.68881 4 2PY 0.74849 5 2PZ 0.58282 6 3S 0.38906 7 3PX 0.07556 8 3PY 0.05301 9 3PZ 0.36551 10 4XX 0.00456 11 4YY 0.00409 12 4ZZ -0.02627 13 4XY 0.02422 14 4XZ 0.01248 15 4YZ 0.01032 16 2 C 1S 1.99183 17 2S 0.70206 18 2PX 0.74376 19 2PY 0.74252 20 2PZ 0.61502 21 3S 0.49639 22 3PX 0.22531 23 3PY 0.19621 24 3PZ 0.47779 25 4XX 0.01195 26 4YY 0.00331 27 4ZZ -0.02459 28 4XY 0.01076 29 4XZ 0.00268 30 4YZ 0.00515 31 3 C 1S 1.99190 32 2S 0.71173 33 2PX 0.76246 34 2PY 0.75066 35 2PZ 0.55875 36 3S 0.52040 37 3PX 0.16904 38 3PY 0.23544 39 3PZ 0.42164 40 4XX 0.00051 41 4YY 0.01447 42 4ZZ -0.02475 43 4XY 0.01053 44 4XZ 0.00755 45 4YZ 0.00192 46 4 C 1S 1.99186 47 2S 0.70411 48 2PX 0.74758 49 2PY 0.74776 50 2PZ 0.59436 51 3S 0.52478 52 3PX 0.20514 53 3PY 0.20400 54 3PZ 0.45309 55 4XX 0.00880 56 4YY 0.00349 57 4ZZ -0.02441 58 4XY 0.01380 59 4XZ 0.00317 60 4YZ 0.00448 61 5 C 1S 1.99194 62 2S 0.71562 63 2PX 0.74234 64 2PY 0.76239 65 2PZ 0.55545 66 3S 0.46010 67 3PX 0.12499 68 3PY 0.08221 69 3PZ 0.38236 70 4XX 0.00264 71 4YY 0.00157 72 4ZZ -0.02366 73 4XY 0.01353 74 4XZ 0.00619 75 4YZ 0.00647 76 6 C 1S 1.99186 77 2S 0.70480 78 2PX 0.75057 79 2PY 0.74573 80 2PZ 0.60298 81 3S 0.52505 82 3PX 0.22022 83 3PY 0.20509 84 3PZ 0.46396 85 4XX 0.00185 86 4YY 0.01383 87 4ZZ -0.02440 88 4XY 0.00981 89 4XZ 0.00560 90 4YZ 0.00207 91 7 H 1S 0.53267 92 2S 0.35306 93 8 H 1S 0.53385 94 2S 0.33796 95 9 H 1S 0.53335 96 2S 0.34918 97 10 H 1S 0.53042 98 2S 0.33858 99 11 O 1S 1.99227 100 2S 0.89894 101 2PX 0.82283 102 2PY 0.98678 103 2PZ 1.12078 104 3S 1.00681 105 3PX 0.43422 106 3PY 0.61642 107 3PZ 0.74061 108 4XX 0.02047 109 4YY -0.00219 110 4ZZ -0.01388 111 4XY 0.01490 112 4XZ 0.00203 113 4YZ 0.00381 114 12 H 1S 0.47591 115 2S 0.11831 116 13 C 1S 1.99187 117 2S 0.67685 118 2PX 0.70282 119 2PY 0.71753 120 2PZ 0.71795 121 3S 0.64388 122 3PX 0.32984 123 3PY 0.35734 124 3PZ 0.36369 125 4XX -0.00102 126 4YY 0.00681 127 4ZZ 0.00460 128 4XY 0.00517 129 4XZ 0.01115 130 4YZ 0.00240 131 14 H 1S 0.52376 132 2S 0.31397 133 15 H 1S 0.52692 134 2S 0.31666 135 16 H 1S 0.52382 136 2S 0.31413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.506981 0.508693 0.000910 -0.045473 -0.007871 0.512738 2 C 0.508693 5.095576 0.500080 -0.046351 -0.032968 -0.079112 3 C 0.000910 0.500080 4.866604 0.535841 -0.011416 -0.042612 4 C -0.045473 -0.046351 0.535841 4.978518 0.537949 -0.039482 5 C -0.007871 -0.032968 -0.011416 0.537949 4.601722 0.556129 6 C 0.512738 -0.079112 -0.042612 -0.039482 0.556129 5.047984 7 H -0.047091 0.344821 -0.035703 0.004548 0.000606 0.005154 8 H 0.003167 -0.038054 0.352822 -0.038059 0.003453 0.000980 9 H 0.000592 0.005112 -0.045085 0.359023 -0.049223 0.005628 10 H -0.040995 0.006966 -0.000125 0.006410 -0.041731 0.342277 11 O 0.277050 -0.060809 0.004196 0.000453 0.002243 -0.045412 12 H -0.031418 -0.004506 0.000580 -0.000040 -0.000124 0.006050 13 C 0.007217 0.000654 0.006353 -0.069835 0.347200 -0.049338 14 H -0.000185 0.000025 -0.000020 -0.002646 -0.026533 0.000317 15 H 0.000129 -0.000008 -0.000167 0.003802 -0.028709 -0.002692 16 H -0.000185 0.000024 -0.000014 -0.002658 -0.026588 0.000413 7 8 9 10 11 12 1 C -0.047091 0.003167 0.000592 -0.040995 0.277050 -0.031418 2 C 0.344821 -0.038054 0.005112 0.006966 -0.060809 -0.004506 3 C -0.035703 0.352822 -0.045085 -0.000125 0.004196 0.000580 4 C 0.004548 -0.038059 0.359023 0.006410 0.000453 -0.000040 5 C 0.000606 0.003453 -0.049223 -0.041731 0.002243 -0.000124 6 C 0.005154 0.000980 0.005628 0.342277 -0.045412 0.006050 7 H 0.617966 -0.005883 -0.000179 -0.000180 -0.005607 0.007266 8 H -0.005883 0.599063 -0.005427 0.000018 -0.000058 -0.000013 9 H -0.000179 -0.005427 0.616205 -0.000157 0.000002 -0.000001 10 H -0.000180 0.000018 -0.000157 0.602011 -0.000925 -0.000346 11 O -0.005607 -0.000058 0.000002 -0.000925 8.231816 0.241918 12 H 0.007266 -0.000013 -0.000001 -0.000346 0.241918 0.374858 13 C 0.000008 -0.000203 -0.008047 -0.011031 -0.000068 0.000005 14 H 0.000000 0.000000 0.001981 0.000157 0.000001 0.000000 15 H 0.000000 0.000003 0.000037 0.006494 -0.000001 0.000000 16 H 0.000000 0.000000 0.002058 0.000152 0.000001 0.000000 13 14 15 16 1 C 0.007217 -0.000185 0.000129 -0.000185 2 C 0.000654 0.000025 -0.000008 0.000024 3 C 0.006353 -0.000020 -0.000167 -0.000014 4 C -0.069835 -0.002646 0.003802 -0.002658 5 C 0.347200 -0.026533 -0.028709 -0.026588 6 C -0.049338 0.000317 -0.002692 0.000413 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000203 0.000000 0.000003 0.000000 9 H -0.008047 0.001981 0.000037 0.002058 10 H -0.011031 0.000157 0.006494 0.000152 11 O -0.000068 0.000001 -0.000001 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.216928 0.363525 0.363915 0.363573 14 H 0.363525 0.561576 -0.027764 -0.032703 15 H 0.363915 -0.027764 0.556263 -0.027722 16 H 0.363573 -0.032703 -0.027722 0.561595 Mulliken atomic charges: 1 1 C 0.355740 2 C -0.200144 3 C -0.132243 4 C -0.182001 5 C 0.175862 6 C -0.219021 7 H 0.114275 8 H 0.128192 9 H 0.117479 10 H 0.131005 11 O -0.644801 12 H 0.405771 13 C -0.530858 14 H 0.162269 15 H 0.156419 16 H 0.162055 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355740 2 C -0.085869 3 C -0.004051 4 C -0.064522 5 C 0.175862 6 C -0.088016 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239030 12 H 0.000000 13 C -0.050114 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.590432 2 C -0.172107 3 C 0.088019 4 C -0.170063 5 C 0.179738 6 C -0.175579 7 H 0.008465 8 H 0.011550 9 H 0.014148 10 H 0.034141 11 O -0.698813 12 H 0.278831 13 C 0.085173 14 H -0.030148 15 H -0.014046 16 H -0.029742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590432 2 C -0.163643 3 C 0.099569 4 C -0.155915 5 C 0.179738 6 C -0.141438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.419982 12 H 0.000000 13 C 0.011238 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.5838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4643 Y= 0.9915 Z= 0.0011 Tot= 1.0948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6803 YY= -46.2320 ZZ= -49.9756 XY= -3.1358 XZ= 0.0014 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9490 YY= -1.6027 ZZ= -5.3463 XY= -3.1358 XZ= 0.0014 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.0296 YYY= 1.7168 ZZZ= 0.0167 XYY= 3.0094 XXY= 4.5482 XXZ= 0.0049 XZZ= -2.0341 YZZ= -3.3660 YYZ= -0.0106 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5961 YYYY= -400.2591 ZZZZ= -56.3386 XXXY= 9.6999 XXXZ= -0.0241 YYYX= -1.5446 YYYZ= 0.0392 ZZZX= 0.0453 ZZZY= -0.0119 XXYY= -211.0501 XXZZ= -141.4267 YYZZ= -86.8470 XXYZ= -0.0327 YYXZ= -0.0213 ZZXY= 3.8124 N-N= 3.427636654529D+02 E-N=-1.491443296007D+03 KE= 3.434851777492D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17503 29.02598 2 (A)--O -10.24456 15.88491 3 (A)--O -10.19446 15.88196 4 (A)--O -10.18808 15.87984 5 (A)--O -10.18377 15.88029 6 (A)--O -10.18049 15.88193 7 (A)--O -10.17706 15.87962 8 (A)--O -10.17572 15.88048 9 (A)--O -1.05463 2.54322 10 (A)--O -0.84609 1.52599 11 (A)--O -0.76482 1.52980 12 (A)--O -0.73403 1.69598 13 (A)--O -0.68263 1.48512 14 (A)--O -0.60437 1.65987 15 (A)--O -0.59743 1.48716 16 (A)--O -0.52063 1.49028 17 (A)--O -0.49221 1.29586 18 (A)--O -0.46527 1.49330 19 (A)--O -0.43304 1.30820 20 (A)--O -0.41746 0.98453 21 (A)--O -0.40667 1.28310 22 (A)--O -0.39476 1.50718 23 (A)--O -0.39455 1.46886 24 (A)--O -0.36847 1.65294 25 (A)--O -0.35152 1.50428 26 (A)--O -0.33247 1.59469 27 (A)--O -0.32094 1.38929 28 (A)--O -0.24012 1.14663 29 (A)--O -0.21503 1.50129 30 (A)--V 0.00617 1.37549 31 (A)--V 0.01669 1.50616 32 (A)--V 0.07059 1.25006 33 (A)--V 0.09891 1.06197 34 (A)--V 0.12378 1.02776 35 (A)--V 0.14437 0.97725 36 (A)--V 0.15389 1.41874 37 (A)--V 0.16186 1.12337 38 (A)--V 0.18738 1.10428 39 (A)--V 0.19543 1.16354 40 (A)--V 0.20485 1.34883 41 (A)--V 0.24557 1.66780 42 (A)--V 0.25232 2.42988 43 (A)--V 0.30734 1.58385 44 (A)--V 0.32463 1.62730 45 (A)--V 0.35735 1.78200 46 (A)--V 0.38810 2.06439 47 (A)--V 0.44559 1.44864 48 (A)--V 0.51280 2.38560 49 (A)--V 0.52212 1.93420 50 (A)--V 0.53835 2.11809 51 (A)--V 0.55654 1.85239 52 (A)--V 0.55776 1.81073 53 (A)--V 0.59356 2.37530 54 (A)--V 0.60773 2.39139 55 (A)--V 0.60854 2.09294 56 (A)--V 0.61842 1.95012 57 (A)--V 0.62666 2.43492 58 (A)--V 0.64434 2.28867 59 (A)--V 0.64986 2.06780 60 (A)--V 0.67297 2.22039 61 (A)--V 0.71580 2.17179 62 (A)--V 0.73259 2.17944 63 (A)--V 0.75635 2.50865 64 (A)--V 0.76057 2.68673 65 (A)--V 0.77504 2.25369 66 (A)--V 0.83860 2.91416 67 (A)--V 0.84319 2.60518 68 (A)--V 0.86440 2.65145 69 (A)--V 0.88314 2.52072 70 (A)--V 0.89427 2.81344 71 (A)--V 0.90072 2.67192 72 (A)--V 0.92315 2.54826 73 (A)--V 0.95520 2.68505 74 (A)--V 0.96261 3.40433 75 (A)--V 0.96574 2.47809 76 (A)--V 0.99122 2.58510 77 (A)--V 1.00156 2.44751 78 (A)--V 1.05888 2.77421 79 (A)--V 1.13452 2.30674 80 (A)--V 1.15997 2.38547 81 (A)--V 1.16908 2.36122 82 (A)--V 1.21688 2.47955 83 (A)--V 1.25291 2.39235 84 (A)--V 1.28012 2.87830 85 (A)--V 1.36190 2.48805 86 (A)--V 1.36277 2.43952 87 (A)--V 1.38357 2.55107 88 (A)--V 1.39860 2.55041 89 (A)--V 1.46778 2.63873 90 (A)--V 1.48417 2.70117 91 (A)--V 1.48988 2.66135 92 (A)--V 1.50169 2.67410 93 (A)--V 1.71729 2.99797 94 (A)--V 1.73644 2.81974 95 (A)--V 1.78368 3.08987 96 (A)--V 1.79554 3.21306 97 (A)--V 1.84951 3.08101 98 (A)--V 1.89119 3.33995 99 (A)--V 1.89845 3.04407 100 (A)--V 1.90544 3.15491 101 (A)--V 1.92036 3.21233 102 (A)--V 1.94268 3.36114 103 (A)--V 1.97989 3.16362 104 (A)--V 1.98072 3.51014 105 (A)--V 2.06859 3.62252 106 (A)--V 2.11685 3.60957 107 (A)--V 2.15277 3.42962 108 (A)--V 2.16049 3.54878 109 (A)--V 2.19203 3.39674 110 (A)--V 2.21911 3.62583 111 (A)--V 2.31596 3.57368 112 (A)--V 2.32545 3.58495 113 (A)--V 2.33468 3.76559 114 (A)--V 2.36091 3.87449 115 (A)--V 2.38837 3.66557 116 (A)--V 2.42058 3.84811 117 (A)--V 2.51000 3.75854 118 (A)--V 2.54690 4.15480 119 (A)--V 2.61682 4.09305 120 (A)--V 2.66568 3.94468 121 (A)--V 2.67580 4.53834 122 (A)--V 2.74878 4.52341 123 (A)--V 2.76898 4.56167 124 (A)--V 2.83904 4.52501 125 (A)--V 2.88290 4.62756 126 (A)--V 2.96975 4.71411 127 (A)--V 3.12565 4.99924 128 (A)--V 3.42169 5.26707 129 (A)--V 3.93914 10.66631 130 (A)--V 4.09558 10.19448 131 (A)--V 4.12112 10.22217 132 (A)--V 4.18208 10.36709 133 (A)--V 4.24552 10.23914 134 (A)--V 4.36284 10.17104 135 (A)--V 4.44842 10.26332 136 (A)--V 4.75241 10.53092 Total kinetic energy from orbitals= 3.434851777492D+02 Exact polarizability: 98.810 -1.353 83.540 0.006 -0.003 32.609 Approx polarizability: 152.437 3.953 138.923 0.004 -0.002 48.002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198026 -0.000085215 0.000000929 2 6 0.000167001 0.000004999 -0.000000551 3 6 -0.000070485 -0.000121733 -0.000000397 4 6 -0.000145203 0.000159307 0.000001053 5 6 0.000301332 0.000038759 -0.000000774 6 6 -0.000166787 -0.000178109 -0.000000438 7 1 -0.000029995 0.000028619 -0.000000093 8 1 0.000014964 0.000011739 -0.000000122 9 1 -0.000010548 -0.000018819 -0.000000021 10 1 0.000064016 0.000028695 0.000000135 11 8 0.000134454 0.000170237 -0.000000487 12 1 0.000002388 -0.000093527 -0.000000016 13 6 -0.000029659 0.000017754 0.000000636 14 1 -0.000016799 0.000011153 -0.000002315 15 1 -0.000000002 0.000014336 0.000000761 16 1 -0.000016651 0.000011804 0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301332 RMS 0.000086362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000198( 1) -0.000085( 17) 0.000001( 33) 2 C 0.000167( 2) 0.000005( 18) -0.000001( 34) 3 C -0.000070( 3) -0.000122( 19) 0.000000( 35) 4 C -0.000145( 4) 0.000159( 20) 0.000001( 36) 5 C 0.000301( 5) 0.000039( 21) -0.000001( 37) 6 C -0.000167( 6) -0.000178( 22) 0.000000( 38) 7 H -0.000030( 7) 0.000029( 23) 0.000000( 39) 8 H 0.000015( 8) 0.000012( 24) 0.000000( 40) 9 H -0.000011( 9) -0.000019( 25) 0.000000( 41) 10 H 0.000064( 10) 0.000029( 26) 0.000000( 42) 11 O 0.000134( 11) 0.000170( 27) 0.000000( 43) 12 H 0.000002( 12) -0.000094( 28) 0.000000( 44) 13 C -0.000030( 13) 0.000018( 29) 0.000001( 45) 14 H -0.000017( 14) 0.000011( 30) -0.000002( 46) 15 H 0.000000( 15) 0.000014( 31) 0.000001( 47) 16 H -0.000017( 16) 0.000012( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000301332 RMS 0.000086362 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.783473523 A.U. after 10 cycles Convg = 0.5615D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17115 -10.24348 -10.19598 -10.18804 -10.18679 Alpha occ. eigenvalues -- -10.18239 -10.17736 -10.17703 -1.05080 -0.84654 Alpha occ. eigenvalues -- -0.76656 -0.73394 -0.68534 -0.60348 -0.59759 Alpha occ. eigenvalues -- -0.51997 -0.49223 -0.46539 -0.43364 -0.42221 Alpha occ. eigenvalues -- -0.40756 -0.39655 -0.39338 -0.36954 -0.35286 Alpha occ. eigenvalues -- -0.33240 -0.32058 -0.24059 -0.21428 Alpha virt. eigenvalues -- 0.00584 0.01640 0.07777 0.09784 0.11864 Alpha virt. eigenvalues -- 0.14015 0.15060 0.16097 0.18412 0.19573 Alpha virt. eigenvalues -- 0.20039 0.24122 0.25440 0.30844 0.32288 Alpha virt. eigenvalues -- 0.35687 0.38745 0.44418 0.51214 0.52077 Alpha virt. eigenvalues -- 0.53667 0.55468 0.55736 0.59323 0.60723 Alpha virt. eigenvalues -- 0.60841 0.61827 0.62727 0.64488 0.64939 Alpha virt. eigenvalues -- 0.67262 0.71155 0.73126 0.75378 0.76358 Alpha virt. eigenvalues -- 0.77417 0.83765 0.84511 0.86329 0.87609 Alpha virt. eigenvalues -- 0.89482 0.90221 0.91910 0.94946 0.96692 Alpha virt. eigenvalues -- 0.96735 0.98974 1.00227 1.06104 1.13427 Alpha virt. eigenvalues -- 1.15838 1.16846 1.21733 1.25289 1.28301 Alpha virt. eigenvalues -- 1.36000 1.36243 1.38368 1.39729 1.46771 Alpha virt. eigenvalues -- 1.48353 1.49038 1.50092 1.71832 1.74038 Alpha virt. eigenvalues -- 1.78331 1.79585 1.84862 1.89124 1.89516 Alpha virt. eigenvalues -- 1.90237 1.92040 1.94355 1.98061 1.98129 Alpha virt. eigenvalues -- 2.06768 2.11692 2.14934 2.16017 2.19149 Alpha virt. eigenvalues -- 2.21814 2.31595 2.32487 2.33114 2.35856 Alpha virt. eigenvalues -- 2.38583 2.42345 2.51133 2.54811 2.61705 Alpha virt. eigenvalues -- 2.66551 2.67624 2.74858 2.76889 2.83838 Alpha virt. eigenvalues -- 2.88246 2.97132 3.12606 3.42160 3.94294 Alpha virt. eigenvalues -- 4.09509 4.12020 4.18234 4.24166 4.36243 Alpha virt. eigenvalues -- 4.44765 4.75243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.498137 0.507655 0.001029 -0.045297 -0.007880 0.513218 2 C 0.507655 5.092822 0.499980 -0.046309 -0.033087 -0.079587 3 C 0.001029 0.499980 4.866230 0.535391 -0.010976 -0.042626 4 C -0.045297 -0.046309 0.535391 4.982201 0.538092 -0.038795 5 C -0.007880 -0.033087 -0.010976 0.538092 4.604639 0.555376 6 C 0.513218 -0.079587 -0.042626 -0.038795 0.555376 5.049555 7 H -0.045452 0.346628 -0.035096 0.004456 0.000623 0.005082 8 H 0.003116 -0.036906 0.352974 -0.038956 0.003471 0.000982 9 H 0.000578 0.005221 -0.045565 0.357811 -0.051193 0.005701 10 H -0.039478 0.007015 -0.000131 0.006374 -0.042844 0.341951 11 O 0.280209 -0.060408 0.004188 0.000461 0.002282 -0.045945 12 H -0.030561 -0.004447 0.000585 -0.000040 -0.000124 0.006023 13 C 0.007266 0.000626 0.006466 -0.071156 0.345561 -0.049794 14 H -0.000182 0.000026 -0.000022 -0.002487 -0.026735 0.000268 15 H 0.000094 -0.000007 -0.000165 0.003763 -0.027988 -0.002479 16 H -0.000182 0.000026 -0.000017 -0.002499 -0.026784 0.000364 7 8 9 10 11 12 1 C -0.045452 0.003116 0.000578 -0.039478 0.280209 -0.030561 2 C 0.346628 -0.036906 0.005221 0.007015 -0.060408 -0.004447 3 C -0.035096 0.352974 -0.045565 -0.000131 0.004188 0.000585 4 C 0.004456 -0.038956 0.357811 0.006374 0.000461 -0.000040 5 C 0.000623 0.003471 -0.051193 -0.042844 0.002282 -0.000124 6 C 0.005082 0.000982 0.005701 0.341951 -0.045945 0.006023 7 H 0.603853 -0.005736 -0.000178 -0.000177 -0.005455 0.006939 8 H -0.005736 0.597688 -0.005536 0.000017 -0.000058 -0.000013 9 H -0.000178 -0.005536 0.629193 -0.000159 0.000003 -0.000001 10 H -0.000177 0.000017 -0.000159 0.602150 -0.000923 -0.000336 11 O -0.005455 -0.000058 0.000003 -0.000923 8.224542 0.243041 12 H 0.006939 -0.000013 -0.000001 -0.000336 0.243041 0.367679 13 C 0.000008 -0.000205 -0.008411 -0.011275 -0.000069 0.000005 14 H 0.000000 0.000000 0.002056 0.000163 0.000001 0.000000 15 H 0.000000 0.000003 0.000038 0.006574 -0.000001 0.000000 16 H 0.000000 0.000000 0.002137 0.000158 0.000001 0.000000 13 14 15 16 1 C 0.007266 -0.000182 0.000094 -0.000182 2 C 0.000626 0.000026 -0.000007 0.000026 3 C 0.006466 -0.000022 -0.000165 -0.000017 4 C -0.071156 -0.002487 0.003763 -0.002499 5 C 0.345561 -0.026735 -0.027988 -0.026784 6 C -0.049794 0.000268 -0.002479 0.000364 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000205 0.000000 0.000003 0.000000 9 H -0.008411 0.002056 0.000038 0.002137 10 H -0.011275 0.000163 0.006574 0.000158 11 O -0.000069 0.000001 -0.000001 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.223789 0.362076 0.363297 0.362106 14 H 0.362076 0.571436 -0.028177 -0.034209 15 H 0.363297 -0.028177 0.557973 -0.028131 16 H 0.362106 -0.034209 -0.028131 0.571504 Mulliken atomic charges: 1 1 C 0.357729 2 C -0.199247 3 C -0.132246 4 C -0.183012 5 C 0.177566 6 C -0.219292 7 H 0.124505 8 H 0.129160 9 H 0.108306 10 H 0.130920 11 O -0.641868 12 H 0.411251 13 C -0.530290 14 H 0.155785 15 H 0.155205 16 H 0.155527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357729 2 C -0.074742 3 C -0.003085 4 C -0.074707 5 C 0.177566 6 C -0.088372 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.230618 12 H 0.000000 13 C -0.063772 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.594910 2 C -0.171364 3 C 0.089212 4 C -0.171863 5 C 0.172706 6 C -0.175213 7 H 0.016587 8 H 0.012382 9 H 0.007251 10 H 0.033802 11 O -0.699174 12 H 0.287046 13 C 0.095394 14 H -0.038184 15 H -0.015723 16 H -0.037769 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.594910 2 C -0.154776 3 C 0.101594 4 C -0.164612 5 C 0.172706 6 C -0.141411 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.412128 12 H 0.000000 13 C 0.003718 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9390 Y= 0.9975 Z= 0.0011 Tot= 1.3700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8129 YY= -46.2279 ZZ= -50.0117 XY= -3.1570 XZ= 0.0012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8712 YY= -1.5437 ZZ= -5.3275 XY= -3.1570 XZ= 0.0012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2488 YYY= 1.7828 ZZZ= 0.0160 XYY= 2.1272 XXY= 4.7222 XXZ= 0.0049 XZZ= -2.4037 YZZ= -3.3450 YYZ= -0.0106 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -662.5995 YYYY= -400.2437 ZZZZ= -56.4572 XXXY= 10.7805 XXXZ= -0.0232 YYYX= -1.9318 YYYZ= 0.0392 ZZZX= 0.0433 ZZZY= -0.0109 XXYY= -211.2345 XXZZ= -141.9340 YYZZ= -86.8611 XXYZ= -0.0294 YYXZ= -0.0218 ZZXY= 3.8392 N-N= 3.427636654529D+02 E-N=-1.491419133121D+03 KE= 3.434820912821D+02 Exact polarizability: 98.864 -1.149 83.616 0.005 -0.003 32.669 Approx polarizability: 152.619 4.429 139.150 0.004 -0.003 48.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002128693 -0.001448020 -0.000000655 2 6 0.000182113 0.000803952 0.000000673 3 6 -0.000485985 -0.000184561 0.000000838 4 6 0.000457634 -0.000486568 -0.000000924 5 6 -0.000640601 0.000550475 -0.000003197 6 6 0.000584314 -0.000316297 0.000000714 7 1 0.000274118 -0.000105192 0.000000016 8 1 -0.000092610 -0.000015156 -0.000000027 9 1 0.000137194 0.000135142 -0.000000306 10 1 -0.000103429 0.000050041 -0.000000278 11 8 0.002277993 0.001425859 0.000000478 12 1 -0.000686592 -0.000297337 -0.000000037 13 6 -0.000024854 0.000018671 0.000004343 14 1 0.000141786 -0.000027477 0.000205954 15 1 -0.000035219 -0.000081804 -0.000001651 16 1 0.000142828 -0.000021728 -0.000205941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277993 RMS 0.000599337 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.782783068 A.U. after 10 cycles Convg = 0.4533D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17896 -10.24566 -10.19296 -10.18813 -10.18516 Alpha occ. eigenvalues -- -10.17679 -10.17443 -10.17422 -1.05850 -0.84572 Alpha occ. eigenvalues -- -0.76323 -0.73417 -0.67990 -0.60537 -0.59727 Alpha occ. eigenvalues -- -0.52130 -0.49223 -0.46532 -0.43250 -0.41377 Alpha occ. eigenvalues -- -0.40586 -0.39488 -0.39370 -0.36684 -0.34988 Alpha occ. eigenvalues -- -0.33228 -0.32127 -0.23964 -0.21573 Alpha virt. eigenvalues -- 0.00648 0.01695 0.06328 0.09896 0.12894 Alpha virt. eigenvalues -- 0.14853 0.15665 0.16263 0.19092 0.19583 Alpha virt. eigenvalues -- 0.20987 0.24976 0.25028 0.30620 0.32645 Alpha virt. eigenvalues -- 0.35787 0.38877 0.44695 0.51309 0.52313 Alpha virt. eigenvalues -- 0.54019 0.55822 0.55856 0.59380 0.60819 Alpha virt. eigenvalues -- 0.60863 0.61859 0.62613 0.64390 0.65032 Alpha virt. eigenvalues -- 0.67337 0.72010 0.73392 0.75357 0.76290 Alpha virt. eigenvalues -- 0.77600 0.83788 0.84252 0.86554 0.89021 Alpha virt. eigenvalues -- 0.89175 0.90088 0.92771 0.95828 0.95953 Alpha virt. eigenvalues -- 0.96518 0.99310 1.00085 1.05675 1.13474 Alpha virt. eigenvalues -- 1.16137 1.16989 1.21647 1.25291 1.27722 Alpha virt. eigenvalues -- 1.36107 1.36551 1.38350 1.40016 1.46784 Alpha virt. eigenvalues -- 1.48485 1.48939 1.50246 1.71620 1.73248 Alpha virt. eigenvalues -- 1.78400 1.79520 1.85016 1.89124 1.90173 Alpha virt. eigenvalues -- 1.90822 1.92060 1.94193 1.97845 1.98081 Alpha virt. eigenvalues -- 2.06947 2.11677 2.15602 2.16082 2.19266 Alpha virt. eigenvalues -- 2.21999 2.31594 2.32601 2.33814 2.36331 Alpha virt. eigenvalues -- 2.39087 2.41779 2.50873 2.54564 2.61659 Alpha virt. eigenvalues -- 2.66584 2.67535 2.74896 2.76906 2.83969 Alpha virt. eigenvalues -- 2.88331 2.96822 3.12524 3.42177 3.93529 Alpha virt. eigenvalues -- 4.09593 4.12207 4.18180 4.24940 4.36327 Alpha virt. eigenvalues -- 4.44921 4.75240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516308 0.509682 0.000789 -0.045642 -0.007859 0.512013 2 C 0.509682 5.098575 0.500111 -0.046406 -0.032852 -0.078655 3 C 0.000789 0.500111 4.867155 0.536163 -0.011838 -0.042579 4 C -0.045642 -0.046406 0.536163 4.975195 0.537716 -0.040202 5 C -0.007859 -0.032852 -0.011838 0.537716 4.599313 0.556734 6 C 0.512013 -0.078655 -0.042579 -0.040202 0.556734 5.046815 7 H -0.048790 0.342805 -0.036320 0.004642 0.000587 0.005226 8 H 0.003220 -0.039209 0.352666 -0.037158 0.003436 0.000978 9 H 0.000606 0.005006 -0.044602 0.360089 -0.047318 0.005556 10 H -0.042518 0.006915 -0.000119 0.006446 -0.040610 0.342591 11 O 0.273833 -0.061207 0.004203 0.000445 0.002204 -0.044863 12 H -0.032290 -0.004567 0.000574 -0.000039 -0.000123 0.006074 13 C 0.007173 0.000682 0.006241 -0.068573 0.348524 -0.048882 14 H -0.000189 0.000024 -0.000018 -0.002800 -0.026329 0.000365 15 H 0.000164 -0.000009 -0.000170 0.003843 -0.029414 -0.002900 16 H -0.000188 0.000023 -0.000012 -0.002812 -0.026390 0.000460 7 8 9 10 11 12 1 C -0.048790 0.003220 0.000606 -0.042518 0.273833 -0.032290 2 C 0.342805 -0.039209 0.005006 0.006915 -0.061207 -0.004567 3 C -0.036320 0.352666 -0.044602 -0.000119 0.004203 0.000574 4 C 0.004642 -0.037158 0.360089 0.006446 0.000445 -0.000039 5 C 0.000587 0.003436 -0.047318 -0.040610 0.002204 -0.000123 6 C 0.005226 0.000978 0.005556 0.342591 -0.044863 0.006074 7 H 0.632476 -0.006035 -0.000179 -0.000183 -0.005767 0.007610 8 H -0.006035 0.600443 -0.005321 0.000018 -0.000058 -0.000014 9 H -0.000179 -0.005321 0.603536 -0.000155 0.000002 -0.000001 10 H -0.000183 0.000018 -0.000155 0.601868 -0.000924 -0.000357 11 O -0.005767 -0.000058 0.000002 -0.000924 8.239127 0.240685 12 H 0.007610 -0.000014 -0.000001 -0.000357 0.240685 0.382215 13 C 0.000008 -0.000201 -0.007699 -0.010790 -0.000067 0.000005 14 H 0.000000 0.000000 0.001909 0.000152 0.000001 0.000000 15 H 0.000000 0.000003 0.000036 0.006420 -0.000002 0.000000 16 H 0.000000 0.000000 0.001983 0.000146 0.000001 0.000000 13 14 15 16 1 C 0.007173 -0.000189 0.000164 -0.000188 2 C 0.000682 0.000024 -0.000009 0.000023 3 C 0.006241 -0.000018 -0.000170 -0.000012 4 C -0.068573 -0.002800 0.003843 -0.002812 5 C 0.348524 -0.026329 -0.029414 -0.026390 6 C -0.048882 0.000365 -0.002900 0.000460 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000201 0.000000 0.000003 0.000000 9 H -0.007699 0.001909 0.000036 0.001983 10 H -0.010790 0.000152 0.006420 0.000146 11 O -0.000067 0.000001 -0.000002 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.210820 0.364829 0.364495 0.364893 14 H 0.364829 0.551924 -0.027354 -0.031246 15 H 0.364495 -0.027354 0.554553 -0.027315 16 H 0.364893 -0.031246 -0.027315 0.551895 Mulliken atomic charges: 1 1 C 0.353687 2 C -0.200919 3 C -0.132245 4 C -0.180909 5 C 0.174218 6 C -0.218732 7 H 0.103919 8 H 0.127232 9 H 0.126551 10 H 0.131099 11 O -0.647614 12 H 0.400227 13 C -0.531458 14 H 0.168734 15 H 0.157650 16 H 0.168562 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.353687 2 C -0.097000 3 C -0.005013 4 C -0.054359 5 C 0.174218 6 C -0.087633 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.247387 12 H 0.000000 13 C -0.036512 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.585883 2 C -0.172776 3 C 0.086844 4 C -0.168369 5 C 0.186940 6 C -0.176044 7 H 0.000225 8 H 0.010744 9 H 0.021014 10 H 0.034507 11 O -0.698212 12 H 0.270509 13 C 0.074943 14 H -0.022142 15 H -0.012321 16 H -0.021747 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.585883 2 C -0.172551 3 C 0.097588 4 C -0.147355 5 C 0.186940 6 C -0.141537 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.427703 12 H 0.000000 13 C 0.018734 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.4663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0102 Y= 0.9845 Z= 0.0012 Tot= 0.9845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5525 YY= -46.2369 ZZ= -49.9404 XY= -3.1138 XZ= 0.0015 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0241 YY= -1.6603 ZZ= -5.3638 XY= -3.1138 XZ= 0.0015 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8100 YYY= 1.6467 ZZZ= 0.0173 XYY= 3.8900 XXY= 4.3669 XXZ= 0.0049 XZZ= -1.6660 YZZ= -3.3876 YYZ= -0.0105 XYZ= -0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -656.6935 YYYY= -400.2813 ZZZZ= -56.2230 XXXY= 8.6283 XXXZ= -0.0249 YYYX= -1.1552 YYYZ= 0.0392 ZZZX= 0.0474 ZZZY= -0.0129 XXYY= -210.8778 XXZZ= -140.9284 YYZZ= -86.8348 XXYZ= -0.0359 YYXZ= -0.0209 ZZXY= 3.7866 N-N= 3.427636654529D+02 E-N=-1.491466928579D+03 KE= 3.434882786233D+02 Exact polarizability: 98.785 -1.561 83.467 0.006 -0.003 32.549 Approx polarizability: 152.319 3.477 138.715 0.005 -0.002 47.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001976184 0.001021296 -0.000001183 2 6 -0.000200173 -0.000458616 0.000000440 3 6 0.000252804 0.000027415 -0.000000021 4 6 -0.000112568 0.000237055 -0.000001169 5 6 0.000699172 0.000037657 0.000004637 6 6 -0.000914398 -0.000059727 0.000000141 7 1 -0.000243403 0.000060195 0.000000164 8 1 0.000112207 0.000048355 0.000000267 9 1 -0.000149610 -0.000149058 0.000000340 10 1 0.000150919 0.000079808 0.000000001 11 8 -0.001947173 -0.001146100 0.000000492 12 1 0.000462514 0.000301823 0.000000070 13 6 0.000032435 -0.000078963 -0.000005714 14 1 -0.000091159 0.000001720 -0.000188715 15 1 0.000063091 0.000080523 0.000000130 16 1 -0.000090840 -0.000003382 0.000190121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976184 RMS 0.000506827 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.782363893 A.U. after 10 cycles Convg = 0.3927D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17398 -10.24501 -10.19478 -10.19076 -10.18550 Alpha occ. eigenvalues -- -10.17856 -10.17760 -10.17659 -1.05366 -0.84701 Alpha occ. eigenvalues -- -0.76519 -0.73484 -0.68244 -0.60425 -0.59862 Alpha occ. eigenvalues -- -0.52108 -0.49331 -0.46556 -0.43459 -0.41641 Alpha occ. eigenvalues -- -0.40722 -0.39375 -0.39368 -0.36732 -0.35237 Alpha occ. eigenvalues -- -0.33297 -0.32167 -0.24085 -0.21572 Alpha virt. eigenvalues -- 0.00515 0.01563 0.07085 0.09678 0.12472 Alpha virt. eigenvalues -- 0.14519 0.15385 0.15890 0.19052 0.19090 Alpha virt. eigenvalues -- 0.20518 0.24634 0.25179 0.30615 0.32425 Alpha virt. eigenvalues -- 0.35611 0.38805 0.44509 0.51250 0.52183 Alpha virt. eigenvalues -- 0.53846 0.55669 0.55703 0.59186 0.60622 Alpha virt. eigenvalues -- 0.60705 0.61672 0.62630 0.64358 0.64896 Alpha virt. eigenvalues -- 0.67144 0.71629 0.73304 0.75727 0.76178 Alpha virt. eigenvalues -- 0.77415 0.83504 0.84117 0.86579 0.88460 Alpha virt. eigenvalues -- 0.89369 0.89887 0.92412 0.95678 0.96436 Alpha virt. eigenvalues -- 0.96677 0.99005 1.00074 1.05879 1.13260 Alpha virt. eigenvalues -- 1.15891 1.16810 1.21772 1.25197 1.28182 Alpha virt. eigenvalues -- 1.36206 1.36287 1.38243 1.39901 1.46652 Alpha virt. eigenvalues -- 1.48394 1.48829 1.50037 1.71708 1.73788 Alpha virt. eigenvalues -- 1.78287 1.79497 1.84995 1.89108 1.89922 Alpha virt. eigenvalues -- 1.90576 1.91945 1.94238 1.97949 1.97970 Alpha virt. eigenvalues -- 2.06806 2.11569 2.15309 2.15986 2.19064 Alpha virt. eigenvalues -- 2.21922 2.31488 2.32459 2.33582 2.36101 Alpha virt. eigenvalues -- 2.38892 2.42144 2.51017 2.54664 2.61540 Alpha virt. eigenvalues -- 2.66467 2.67508 2.74780 2.76791 2.83888 Alpha virt. eigenvalues -- 2.88222 2.96974 3.12515 3.42073 3.94045 Alpha virt. eigenvalues -- 4.09392 4.12061 4.18108 4.24680 4.36139 Alpha virt. eigenvalues -- 4.44812 4.75171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503084 0.508236 0.000999 -0.045016 -0.008188 0.511649 2 C 0.508236 5.099623 0.499836 -0.046473 -0.032551 -0.080078 3 C 0.000999 0.499836 4.871006 0.536103 -0.011443 -0.042463 4 C -0.045016 -0.046473 0.536103 4.980791 0.537690 -0.040088 5 C -0.008188 -0.032551 -0.011443 0.537690 4.601756 0.556033 6 C 0.511649 -0.080078 -0.042463 -0.040088 0.556033 5.046890 7 H -0.046477 0.343426 -0.037142 0.004600 0.000591 0.005263 8 H 0.003255 -0.039249 0.350858 -0.039379 0.003560 0.000959 9 H 0.000574 0.005196 -0.046889 0.357649 -0.048886 0.005748 10 H -0.039599 0.006798 -0.000070 0.006247 -0.040575 0.343896 11 O 0.279313 -0.060830 0.004177 0.000463 0.002235 -0.045495 12 H -0.031076 -0.004831 0.000582 -0.000038 -0.000132 0.006129 13 C 0.007095 0.000679 0.006312 -0.069489 0.347055 -0.048431 14 H -0.000188 0.000025 -0.000019 -0.002614 -0.026912 0.000276 15 H 0.000144 -0.000009 -0.000163 0.003730 -0.028636 -0.002469 16 H -0.000187 0.000024 -0.000014 -0.002629 -0.026978 0.000375 7 8 9 10 11 12 1 C -0.046477 0.003255 0.000574 -0.039599 0.279313 -0.031076 2 C 0.343426 -0.039249 0.005196 0.006798 -0.060830 -0.004831 3 C -0.037142 0.350858 -0.046889 -0.000070 0.004177 0.000582 4 C 0.004600 -0.039379 0.357649 0.006247 0.000463 -0.000038 5 C 0.000591 0.003560 -0.048886 -0.040575 0.002235 -0.000132 6 C 0.005263 0.000959 0.005748 0.343896 -0.045495 0.006129 7 H 0.625886 -0.006090 -0.000182 -0.000179 -0.005598 0.007287 8 H -0.006090 0.615515 -0.005626 0.000018 -0.000059 -0.000014 9 H -0.000182 -0.005626 0.625952 -0.000156 0.000003 -0.000001 10 H -0.000179 0.000018 -0.000156 0.587164 -0.000947 -0.000331 11 O -0.005598 -0.000059 0.000003 -0.000947 8.224421 0.241466 12 H 0.007287 -0.000014 -0.000001 -0.000331 0.241466 0.375666 13 C 0.000008 -0.000207 -0.008115 -0.010573 -0.000067 0.000005 14 H 0.000000 0.000000 0.002015 0.000156 0.000001 0.000000 15 H 0.000000 0.000003 0.000032 0.006243 -0.000001 0.000000 16 H 0.000000 0.000000 0.002094 0.000150 0.000001 0.000000 13 14 15 16 1 C 0.007095 -0.000188 0.000144 -0.000187 2 C 0.000679 0.000025 -0.000009 0.000024 3 C 0.006312 -0.000019 -0.000163 -0.000014 4 C -0.069489 -0.002614 0.003730 -0.002629 5 C 0.347055 -0.026912 -0.028636 -0.026978 6 C -0.048431 0.000276 -0.002469 0.000375 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000207 0.000000 0.000003 0.000000 9 H -0.008115 0.002015 0.000032 0.002094 10 H -0.010573 0.000156 0.006243 0.000150 11 O -0.000067 0.000001 -0.000001 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.214462 0.363304 0.366224 0.363325 14 H 0.363304 0.562811 -0.027084 -0.032947 15 H 0.366224 -0.027084 0.543637 -0.027058 16 H 0.363325 -0.032947 -0.027058 0.562986 Mulliken atomic charges: 1 1 C 0.356380 2 C -0.199822 3 C -0.131672 4 C -0.181547 5 C 0.175380 6 C -0.218193 7 H 0.108607 8 H 0.116457 9 H 0.110591 10 H 0.141759 11 O -0.639081 12 H 0.405287 13 C -0.531588 14 H 0.161177 15 H 0.165407 16 H 0.160858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356380 2 C -0.091214 3 C -0.015215 4 C -0.070956 5 C 0.175380 6 C -0.076435 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.233794 12 H 0.000000 13 C -0.044146 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.595429 2 C -0.174807 3 C 0.087384 4 C -0.171968 5 C 0.184029 6 C -0.176948 7 H 0.004274 8 H 0.001961 9 H 0.009057 10 H 0.041960 11 O -0.694018 12 H 0.278359 13 C 0.081690 14 H -0.029925 15 H -0.006853 16 H -0.029624 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.595429 2 C -0.170533 3 C 0.089345 4 C -0.162911 5 C 0.184029 6 C -0.134989 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415659 12 H 0.000000 13 C 0.015288 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.6655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4580 Y= 0.5902 Z= 0.0012 Tot= 0.7470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6173 YY= -46.3953 ZZ= -49.9852 XY= -3.1927 XZ= 0.0017 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0486 YY= -1.7293 ZZ= -5.3193 XY= -3.1927 XZ= 0.0017 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9553 YYY= -0.7491 ZZZ= 0.0169 XYY= 3.2509 XXY= 3.4150 XXZ= 0.0063 XZZ= -2.0370 YZZ= -3.5851 YYZ= -0.0115 XYZ= -0.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.8971 YYYY= -402.6698 ZZZZ= -56.3679 XXXY= 9.0891 XXXZ= -0.0180 YYYX= -2.0365 YYYZ= 0.0420 ZZZX= 0.0465 ZZZY= -0.0117 XXYY= -210.5659 XXZZ= -141.4445 YYZZ= -86.9728 XXYZ= -0.0313 YYXZ= -0.0234 ZZXY= 3.7908 N-N= 3.427636654529D+02 E-N=-1.491423950798D+03 KE= 3.434844500005D+02 Exact polarizability: 99.018 -1.279 83.557 0.005 -0.004 32.618 Approx polarizability: 152.864 4.129 138.893 0.004 -0.003 48.017 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137503 -0.001175886 -0.000001113 2 6 0.000014239 0.000580235 0.000000540 3 6 0.000040442 -0.000379659 0.000000337 4 6 -0.000140657 0.000239694 -0.000001089 5 6 0.000102699 -0.000060512 0.000002392 6 6 0.000128105 -0.000263740 0.000000315 7 1 -0.000085017 -0.000094716 0.000000139 8 1 -0.000028125 0.000277978 0.000000068 9 1 0.000150991 -0.000021655 -0.000000030 10 1 -0.000011773 0.000206095 0.000000054 11 8 0.001250183 0.001214371 0.000000533 12 1 -0.000253108 -0.000364965 0.000000066 13 6 -0.000068111 -0.000263990 -0.000002640 14 1 -0.000035593 -0.000071412 0.000060182 15 1 0.000105067 0.000246638 0.000002302 16 1 -0.000031838 -0.000068478 -0.000062057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250183 RMS 0.000379075 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.783838161 A.U. after 10 cycles Convg = 0.3992D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 71.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17611 -10.24413 -10.19416 -10.18543 -10.18244 Alpha occ. eigenvalues -- -10.18205 -10.17756 -10.17387 -1.05563 -0.84522 Alpha occ. eigenvalues -- -0.76450 -0.73326 -0.68282 -0.60452 -0.59628 Alpha occ. eigenvalues -- -0.52024 -0.49116 -0.46503 -0.43156 -0.41858 Alpha occ. eigenvalues -- -0.40619 -0.39585 -0.39537 -0.36961 -0.35057 Alpha occ. eigenvalues -- -0.33188 -0.32025 -0.23938 -0.21434 Alpha virt. eigenvalues -- 0.00716 0.01775 0.07022 0.09996 0.12329 Alpha virt. eigenvalues -- 0.14333 0.15387 0.16507 0.18401 0.20061 Alpha virt. eigenvalues -- 0.20456 0.24464 0.25293 0.30852 0.32507 Alpha virt. eigenvalues -- 0.35863 0.38816 0.44607 0.51306 0.52221 Alpha virt. eigenvalues -- 0.53817 0.55646 0.55849 0.59529 0.60887 Alpha virt. eigenvalues -- 0.60998 0.62022 0.62730 0.64513 0.65075 Alpha virt. eigenvalues -- 0.67450 0.71530 0.73218 0.75526 0.75945 Alpha virt. eigenvalues -- 0.77598 0.84175 0.84490 0.86360 0.88167 Alpha virt. eigenvalues -- 0.89444 0.90230 0.92289 0.95350 0.96084 Alpha virt. eigenvalues -- 0.96468 0.99238 1.00261 1.05897 1.13636 Alpha virt. eigenvalues -- 1.16100 1.17015 1.21606 1.25383 1.27842 Alpha virt. eigenvalues -- 1.36171 1.36264 1.38472 1.39817 1.46898 Alpha virt. eigenvalues -- 1.48441 1.49148 1.50303 1.71748 1.73499 Alpha virt. eigenvalues -- 1.78446 1.79608 1.84904 1.89127 1.89767 Alpha virt. eigenvalues -- 1.90495 1.92141 1.94296 1.98006 1.98196 Alpha virt. eigenvalues -- 2.06911 2.11800 2.15239 2.16110 2.19342 Alpha virt. eigenvalues -- 2.21898 2.31701 2.32629 2.33353 2.36080 Alpha virt. eigenvalues -- 2.38781 2.41971 2.50983 2.54713 2.61822 Alpha virt. eigenvalues -- 2.66667 2.67650 2.74973 2.77003 2.83920 Alpha virt. eigenvalues -- 2.88357 2.96976 3.12614 3.42264 3.93780 Alpha virt. eigenvalues -- 4.09712 4.12169 4.18306 4.24423 4.36426 Alpha virt. eigenvalues -- 4.44872 4.75310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.511161 0.508998 0.000829 -0.045940 -0.007527 0.513741 2 C 0.508998 5.091778 0.500267 -0.046222 -0.033387 -0.078143 3 C 0.000829 0.500267 4.862543 0.535521 -0.011385 -0.042787 4 C -0.045940 -0.046222 0.535521 4.976506 0.538054 -0.038865 5 C -0.007527 -0.033387 -0.011385 0.538054 4.601952 0.556168 6 C 0.513741 -0.078143 -0.042787 -0.038865 0.556168 5.049355 7 H -0.047677 0.346141 -0.034295 0.004497 0.000620 0.005047 8 H 0.003083 -0.036893 0.354515 -0.036778 0.003349 0.000999 9 H 0.000610 0.005031 -0.043326 0.360297 -0.049536 0.005510 10 H -0.042442 0.007138 -0.000182 0.006579 -0.042913 0.340433 11 O 0.274747 -0.060782 0.004215 0.000444 0.002251 -0.045337 12 H -0.031759 -0.004176 0.000579 -0.000041 -0.000116 0.005972 13 C 0.007345 0.000629 0.006396 -0.070169 0.347233 -0.050257 14 H -0.000183 0.000025 -0.000020 -0.002679 -0.026158 0.000359 15 H 0.000111 -0.000006 -0.000172 0.003876 -0.028757 -0.002928 16 H -0.000183 0.000025 -0.000015 -0.002686 -0.026202 0.000451 7 8 9 10 11 12 1 C -0.047677 0.003083 0.000610 -0.042442 0.274747 -0.031759 2 C 0.346141 -0.036893 0.005031 0.007138 -0.060782 -0.004176 3 C -0.034295 0.354515 -0.043326 -0.000182 0.004215 0.000579 4 C 0.004497 -0.036778 0.360297 0.006579 0.000444 -0.000041 5 C 0.000620 0.003349 -0.049536 -0.042913 0.002251 -0.000116 6 C 0.005047 0.000999 0.005510 0.340433 -0.045337 0.005972 7 H 0.610154 -0.005684 -0.000176 -0.000180 -0.005616 0.007245 8 H -0.005684 0.583131 -0.005235 0.000017 -0.000056 -0.000013 9 H -0.000176 -0.005235 0.606628 -0.000158 0.000002 -0.000001 10 H -0.000180 0.000017 -0.000158 0.617314 -0.000906 -0.000362 11 O -0.005616 -0.000056 0.000002 -0.000906 8.239235 0.242362 12 H 0.007245 -0.000013 -0.000001 -0.000362 0.242362 0.374043 13 C 0.000008 -0.000199 -0.007981 -0.011510 -0.000068 0.000005 14 H 0.000000 0.000000 0.001948 0.000159 0.000001 0.000000 15 H 0.000000 0.000003 0.000042 0.006757 -0.000002 0.000000 16 H 0.000000 0.000000 0.002023 0.000153 0.000001 0.000000 13 14 15 16 1 C 0.007345 -0.000183 0.000111 -0.000183 2 C 0.000629 0.000025 -0.000006 0.000025 3 C 0.006396 -0.000020 -0.000172 -0.000015 4 C -0.070169 -0.002679 0.003876 -0.002686 5 C 0.347233 -0.026158 -0.028757 -0.026202 6 C -0.050257 0.000359 -0.002928 0.000451 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000199 0.000000 0.000003 0.000000 9 H -0.007981 0.001948 0.000042 0.002023 10 H -0.011510 0.000159 0.006757 0.000153 11 O -0.000068 0.000001 -0.000002 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.219737 0.363745 0.361368 0.363818 14 H 0.363745 0.560338 -0.028448 -0.032465 15 H 0.361368 -0.028448 0.569187 -0.028389 16 H 0.363818 -0.032465 -0.028389 0.560202 Mulliken atomic charges: 1 1 C 0.355085 2 C -0.200424 3 C -0.132682 4 C -0.182394 5 C 0.176353 6 C -0.219718 7 H 0.119917 8 H 0.139762 9 H 0.124321 10 H 0.120103 11 O -0.650489 12 H 0.406263 13 C -0.530100 14 H 0.163378 15 H 0.147358 16 H 0.163267 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355085 2 C -0.080507 3 C 0.007080 4 C -0.058073 5 C 0.176353 6 C -0.099615 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.244227 12 H 0.000000 13 C -0.056097 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.585365 2 C -0.169294 3 C 0.088663 4 C -0.168121 5 C 0.175441 6 C -0.174204 7 H 0.012622 8 H 0.021029 9 H 0.019250 10 H 0.026257 11 O -0.703554 12 H 0.279336 13 C 0.088665 14 H -0.030345 15 H -0.021276 16 H -0.029835 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.585365 2 C -0.156672 3 C 0.109692 4 C -0.148871 5 C 0.175441 6 C -0.147947 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.424217 12 H 0.000000 13 C 0.007209 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.5068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4710 Y= 1.3927 Z= 0.0011 Tot= 1.4702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7429 YY= -46.0751 ZZ= -49.9663 XY= -3.0775 XZ= 0.0011 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8519 YY= -1.4803 ZZ= -5.3716 XY= -3.0775 XZ= 0.0011 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.1062 YYY= 4.1774 ZZZ= 0.0164 XYY= 2.7646 XXY= 5.6806 XXZ= 0.0036 XZZ= -2.0314 YZZ= -3.1471 YYZ= -0.0096 XYZ= -0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.2941 YYYY= -397.9377 ZZZZ= -56.3101 XXXY= 10.3196 XXXZ= -0.0302 YYYX= -1.0396 YYYZ= 0.0363 ZZZX= 0.0442 ZZZY= -0.0121 XXYY= -211.5486 XXZZ= -141.4092 YYZZ= -86.7254 XXYZ= -0.0341 YYXZ= -0.0193 ZZXY= 3.8347 N-N= 3.427636654529D+02 E-N=-1.491462054623D+03 KE= 3.434858979116D+02 Exact polarizability: 98.606 -1.428 83.529 0.006 -0.002 32.599 Approx polarizability: 152.027 3.776 138.971 0.004 -0.001 47.988 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990843 0.000759026 -0.000000730 2 6 -0.000036394 -0.000241033 0.000000565 3 6 -0.000272906 0.000219446 0.000000474 4 6 0.000487914 -0.000500391 -0.000001027 5 6 -0.000068666 0.000662345 -0.000000928 6 6 -0.000454649 -0.000099463 0.000000588 7 1 0.000140493 0.000048844 0.000000046 8 1 0.000046898 -0.000204728 0.000000170 9 1 -0.000178077 0.000010209 0.000000066 10 1 0.000058302 -0.000107582 -0.000000326 11 8 -0.000933231 -0.000932387 0.000000436 12 1 0.000064251 0.000356139 -0.000000033 13 6 0.000110533 0.000225486 0.000001557 14 1 0.000061132 0.000039418 -0.000053560 15 1 -0.000075068 -0.000272465 -0.000003950 16 1 0.000058624 0.000037136 0.000056651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990843 RMS 0.000323774 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.783009236 A.U. after 8 cycles Convg = 0.4274D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17503 -10.24456 -10.19446 -10.18808 -10.18377 Alpha occ. eigenvalues -- -10.18050 -10.17707 -10.17572 -1.05463 -0.84609 Alpha occ. eigenvalues -- -0.76482 -0.73404 -0.68263 -0.60438 -0.59743 Alpha occ. eigenvalues -- -0.52064 -0.49221 -0.46527 -0.43304 -0.41748 Alpha occ. eigenvalues -- -0.40667 -0.39489 -0.39443 -0.36847 -0.35152 Alpha occ. eigenvalues -- -0.33247 -0.32095 -0.24012 -0.21503 Alpha virt. eigenvalues -- 0.00617 0.01669 0.07059 0.09891 0.12372 Alpha virt. eigenvalues -- 0.14426 0.15396 0.16188 0.18739 0.19543 Alpha virt. eigenvalues -- 0.20488 0.24557 0.25232 0.30734 0.32463 Alpha virt. eigenvalues -- 0.35735 0.38810 0.44558 0.51276 0.52211 Alpha virt. eigenvalues -- 0.53835 0.55633 0.55800 0.59353 0.60770 Alpha virt. eigenvalues -- 0.60841 0.61859 0.62666 0.64426 0.64994 Alpha virt. eigenvalues -- 0.67299 0.71579 0.73257 0.75635 0.76057 Alpha virt. eigenvalues -- 0.77504 0.83860 0.84319 0.86440 0.88306 Alpha virt. eigenvalues -- 0.89429 0.90073 0.92317 0.95522 0.96249 Alpha virt. eigenvalues -- 0.96585 0.99124 1.00156 1.05888 1.13452 Alpha virt. eigenvalues -- 1.15998 1.16908 1.21688 1.25291 1.28012 Alpha virt. eigenvalues -- 1.36190 1.36277 1.38357 1.39860 1.46777 Alpha virt. eigenvalues -- 1.48417 1.48988 1.50169 1.71729 1.73644 Alpha virt. eigenvalues -- 1.78368 1.79554 1.84950 1.89119 1.89845 Alpha virt. eigenvalues -- 1.90543 1.92035 1.94268 1.97988 1.98072 Alpha virt. eigenvalues -- 2.06859 2.11685 2.15275 2.16049 2.19203 Alpha virt. eigenvalues -- 2.21911 2.31596 2.32545 2.33467 2.36091 Alpha virt. eigenvalues -- 2.38836 2.42058 2.51000 2.54689 2.61682 Alpha virt. eigenvalues -- 2.66567 2.67580 2.74877 2.76898 2.83904 Alpha virt. eigenvalues -- 2.88289 2.96975 3.12564 3.42169 3.93913 Alpha virt. eigenvalues -- 4.09558 4.12112 4.18208 4.24552 4.36284 Alpha virt. eigenvalues -- 4.44842 4.75241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.507065 0.508663 0.000924 -0.045478 -0.007861 0.512707 2 C 0.508663 5.095643 0.500044 -0.046347 -0.032978 -0.079100 3 C 0.000924 0.500044 4.866652 0.535826 -0.011411 -0.042624 4 C -0.045478 -0.046347 0.535826 4.978552 0.537925 -0.039476 5 C -0.007861 -0.032978 -0.011411 0.537925 4.601815 0.556079 6 C 0.512707 -0.079100 -0.042624 -0.039476 0.556079 5.048052 7 H -0.047091 0.344822 -0.035706 0.004548 0.000605 0.005154 8 H 0.003168 -0.038056 0.352823 -0.038060 0.003453 0.000980 9 H 0.000592 0.005112 -0.045085 0.359026 -0.049226 0.005628 10 H -0.040993 0.006966 -0.000125 0.006410 -0.041737 0.342279 11 O 0.277012 -0.060813 0.004197 0.000453 0.002244 -0.045410 12 H -0.031418 -0.004506 0.000580 -0.000040 -0.000124 0.006050 13 C 0.007218 0.000654 0.006353 -0.069826 0.347165 -0.049333 14 H -0.000189 0.000026 -0.000017 -0.002800 -0.026992 0.000374 15 H 0.000129 -0.000008 -0.000167 0.003801 -0.028709 -0.002686 16 H -0.000181 0.000024 -0.000017 -0.002505 -0.026143 0.000356 7 8 9 10 11 12 1 C -0.047091 0.003168 0.000592 -0.040993 0.277012 -0.031418 2 C 0.344822 -0.038056 0.005112 0.006966 -0.060813 -0.004506 3 C -0.035706 0.352823 -0.045085 -0.000125 0.004197 0.000580 4 C 0.004548 -0.038060 0.359026 0.006410 0.000453 -0.000040 5 C 0.000605 0.003453 -0.049226 -0.041737 0.002244 -0.000124 6 C 0.005154 0.000980 0.005628 0.342279 -0.045410 0.006050 7 H 0.617965 -0.005883 -0.000179 -0.000180 -0.005607 0.007266 8 H -0.005883 0.599060 -0.005427 0.000018 -0.000058 -0.000013 9 H -0.000179 -0.005427 0.616199 -0.000157 0.000002 -0.000001 10 H -0.000180 0.000018 -0.000157 0.602009 -0.000926 -0.000346 11 O -0.005607 -0.000058 0.000002 -0.000926 8.231852 0.241918 12 H 0.007266 -0.000013 -0.000001 -0.000346 0.241918 0.374857 13 C 0.000008 -0.000203 -0.008045 -0.011028 -0.000068 0.000005 14 H 0.000000 0.000000 0.002003 0.000158 0.000001 0.000000 15 H 0.000000 0.000003 0.000037 0.006494 -0.000001 0.000000 16 H 0.000000 0.000000 0.002035 0.000151 0.000001 0.000000 13 14 15 16 1 C 0.007218 -0.000189 0.000129 -0.000181 2 C 0.000654 0.000026 -0.000008 0.000024 3 C 0.006353 -0.000017 -0.000167 -0.000017 4 C -0.069826 -0.002800 0.003801 -0.002505 5 C 0.347165 -0.026992 -0.028709 -0.026143 6 C -0.049333 0.000374 -0.002686 0.000356 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000203 0.000000 0.000003 0.000000 9 H -0.008045 0.002003 0.000037 0.002035 10 H -0.011028 0.000158 0.006494 0.000151 11 O -0.000068 0.000001 -0.000001 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.217068 0.361713 0.363942 0.365236 14 H 0.361713 0.572376 -0.028560 -0.032707 15 H 0.363942 -0.028560 0.556143 -0.026925 16 H 0.365236 -0.032707 -0.026925 0.551076 Mulliken atomic charges: 1 1 C 0.355734 2 C -0.200147 3 C -0.132247 4 C -0.182010 5 C 0.175895 6 C -0.219030 7 H 0.114278 8 H 0.128196 9 H 0.117485 10 H 0.131008 11 O -0.644797 12 H 0.405772 13 C -0.530860 14 H 0.154614 15 H 0.156508 16 H 0.169601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355734 2 C -0.085869 3 C -0.004051 4 C -0.064525 5 C 0.175895 6 C -0.088022 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239025 12 H 0.000000 13 C -0.050137 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.590408 2 C -0.172066 3 C 0.087987 4 C -0.170099 5 C 0.179769 6 C -0.175611 7 H 0.008455 8 H 0.011559 9 H 0.014169 10 H 0.034157 11 O -0.698810 12 H 0.278839 13 C 0.085218 14 H -0.036426 15 H -0.013975 16 H -0.023573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590408 2 C -0.163611 3 C 0.099546 4 C -0.155931 5 C 0.179769 6 C -0.141454 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.419971 12 H 0.000000 13 C 0.011244 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.5845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4645 Y= 0.9915 Z= -0.1555 Tot= 1.1059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6809 YY= -46.2314 ZZ= -49.9765 XY= -3.1356 XZ= -0.1240 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9487 YY= -1.6018 ZZ= -5.3469 XY= -3.1356 XZ= -0.1240 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.0324 YYY= 1.7155 ZZZ= -0.2225 XYY= 3.0102 XXY= 4.5495 XXZ= -0.7169 XZZ= -2.0367 YZZ= -3.3653 YYZ= -0.2503 XYZ= 0.0737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6048 YYYY= -400.2531 ZZZZ= -56.3427 XXXY= 9.7060 XXXZ= -1.5613 YYYX= -1.5479 YYYZ= -0.0622 ZZZX= -0.2658 ZZZY= 0.0221 XXYY= -211.0485 XXZZ= -141.4358 YYZZ= -86.8480 XXYZ= 0.2944 YYXZ= -0.1081 ZZXY= 3.8150 N-N= 3.427636654529D+02 E-N=-1.491443172146D+03 KE= 3.434851551154D+02 Exact polarizability: 98.809 -1.354 83.538 0.066 0.006 32.610 Approx polarizability: 152.438 3.952 138.923 0.057 0.024 48.004 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068985 -0.000205253 -0.000328295 2 6 -0.000009869 0.000167088 0.000374334 3 6 -0.000115038 -0.000080431 0.000170383 4 6 0.000171584 -0.000130625 0.000307991 5 6 0.000011684 0.000304935 0.000013033 6 6 -0.000162635 -0.000182610 0.000328766 7 1 0.000030525 -0.000027160 -0.000234733 8 1 0.000010345 0.000016610 -0.000204257 9 1 -0.000017452 -0.000011801 -0.000207695 10 1 0.000022841 0.000065774 -0.000223346 11 8 0.000158341 0.000148831 0.000775976 12 1 -0.000093330 -0.000005748 -0.000645579 13 6 0.000014402 -0.000031764 -0.000210202 14 1 0.000155329 0.000093957 0.000121016 15 1 0.000015748 0.000003754 -0.000131627 16 1 -0.000123491 -0.000125556 0.000094233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775976 RMS 0.000213923 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. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636654529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 342.7636654529 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) = -346.783010941 A.U. after 8 cycles Convg = 0.4892D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 71.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17503 -10.24456 -10.19446 -10.18808 -10.18377 Alpha occ. eigenvalues -- -10.18050 -10.17707 -10.17572 -1.05463 -0.84609 Alpha occ. eigenvalues -- -0.76482 -0.73404 -0.68263 -0.60438 -0.59743 Alpha occ. eigenvalues -- -0.52064 -0.49221 -0.46527 -0.43304 -0.41746 Alpha occ. eigenvalues -- -0.40667 -0.39489 -0.39443 -0.36848 -0.35152 Alpha occ. eigenvalues -- -0.33247 -0.32094 -0.24012 -0.21503 Alpha virt. eigenvalues -- 0.00617 0.01669 0.07059 0.09890 0.12372 Alpha virt. eigenvalues -- 0.14426 0.15400 0.16186 0.18736 0.19542 Alpha virt. eigenvalues -- 0.20492 0.24557 0.25232 0.30734 0.32462 Alpha virt. eigenvalues -- 0.35735 0.38810 0.44559 0.51277 0.52209 Alpha virt. eigenvalues -- 0.53835 0.55642 0.55791 0.59356 0.60763 Alpha virt. eigenvalues -- 0.60851 0.61854 0.62666 0.64425 0.64995 Alpha virt. eigenvalues -- 0.67294 0.71581 0.73261 0.75636 0.76055 Alpha virt. eigenvalues -- 0.77506 0.83860 0.84319 0.86440 0.88310 Alpha virt. eigenvalues -- 0.89428 0.90071 0.92317 0.95522 0.96251 Alpha virt. eigenvalues -- 0.96583 0.99122 1.00156 1.05888 1.13453 Alpha virt. eigenvalues -- 1.15997 1.16909 1.21688 1.25291 1.28012 Alpha virt. eigenvalues -- 1.36187 1.36279 1.38357 1.39860 1.46778 Alpha virt. eigenvalues -- 1.48417 1.48988 1.50169 1.71729 1.73644 Alpha virt. eigenvalues -- 1.78368 1.79554 1.84950 1.89118 1.89845 Alpha virt. eigenvalues -- 1.90543 1.92036 1.94268 1.97989 1.98072 Alpha virt. eigenvalues -- 2.06859 2.11685 2.15278 2.16047 2.19203 Alpha virt. eigenvalues -- 2.21911 2.31595 2.32544 2.33468 2.36091 Alpha virt. eigenvalues -- 2.38837 2.42058 2.51000 2.54689 2.61682 Alpha virt. eigenvalues -- 2.66567 2.67580 2.74877 2.76898 2.83904 Alpha virt. eigenvalues -- 2.88290 2.96975 3.12564 3.42169 3.93914 Alpha virt. eigenvalues -- 4.09558 4.12112 4.18208 4.24552 4.36284 Alpha virt. eigenvalues -- 4.44842 4.75241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.507067 0.508662 0.000924 -0.045477 -0.007858 0.512701 2 C 0.508662 5.095641 0.500043 -0.046346 -0.032979 -0.079099 3 C 0.000924 0.500043 4.866653 0.535820 -0.011407 -0.042623 4 C -0.045477 -0.046346 0.535820 4.978568 0.537931 -0.039485 5 C -0.007858 -0.032979 -0.011407 0.537931 4.601767 0.556089 6 C 0.512701 -0.079099 -0.042623 -0.039485 0.556089 5.048064 7 H -0.047092 0.344824 -0.035706 0.004548 0.000605 0.005154 8 H 0.003168 -0.038057 0.352824 -0.038061 0.003453 0.000980 9 H 0.000592 0.005113 -0.045087 0.359023 -0.049222 0.005628 10 H -0.040996 0.006966 -0.000125 0.006410 -0.041731 0.342277 11 O 0.277013 -0.060812 0.004197 0.000453 0.002244 -0.045410 12 H -0.031418 -0.004505 0.000580 -0.000040 -0.000124 0.006050 13 C 0.007218 0.000654 0.006353 -0.069839 0.347222 -0.049347 14 H -0.000182 0.000024 -0.000022 -0.002498 -0.026076 0.000264 15 H 0.000129 -0.000008 -0.000167 0.003804 -0.028708 -0.002698 16 H -0.000188 0.000025 -0.000012 -0.002816 -0.027035 0.000472 7 8 9 10 11 12 1 C -0.047092 0.003168 0.000592 -0.040996 0.277013 -0.031418 2 C 0.344824 -0.038057 0.005113 0.006966 -0.060812 -0.004505 3 C -0.035706 0.352824 -0.045087 -0.000125 0.004197 0.000580 4 C 0.004548 -0.038061 0.359023 0.006410 0.000453 -0.000040 5 C 0.000605 0.003453 -0.049222 -0.041731 0.002244 -0.000124 6 C 0.005154 0.000980 0.005628 0.342277 -0.045410 0.006050 7 H 0.617964 -0.005883 -0.000179 -0.000180 -0.005608 0.007266 8 H -0.005883 0.599062 -0.005427 0.000018 -0.000058 -0.000013 9 H -0.000179 -0.005427 0.616204 -0.000157 0.000002 -0.000001 10 H -0.000180 0.000018 -0.000157 0.602010 -0.000925 -0.000346 11 O -0.005608 -0.000058 0.000002 -0.000925 8.231852 0.241918 12 H 0.007266 -0.000013 -0.000001 -0.000346 0.241918 0.374856 13 C 0.000008 -0.000203 -0.008048 -0.011032 -0.000068 0.000005 14 H 0.000000 0.000000 0.001958 0.000157 0.000001 0.000000 15 H 0.000000 0.000003 0.000037 0.006494 -0.000001 0.000000 16 H 0.000000 0.000000 0.002082 0.000153 0.000001 0.000000 13 14 15 16 1 C 0.007218 -0.000182 0.000129 -0.000188 2 C 0.000654 0.000024 -0.000008 0.000025 3 C 0.006353 -0.000022 -0.000167 -0.000012 4 C -0.069839 -0.002498 0.003804 -0.002816 5 C 0.347222 -0.026076 -0.028708 -0.027035 6 C -0.049347 0.000264 -0.002698 0.000472 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000203 0.000000 0.000003 0.000000 9 H -0.008048 0.001958 0.000037 0.002082 10 H -0.011032 0.000157 0.006494 0.000153 11 O -0.000068 0.000001 -0.000001 0.000001 12 H 0.000005 0.000000 0.000000 0.000000 13 C 5.217006 0.365197 0.363904 0.361772 14 H 0.365197 0.550960 -0.026976 -0.032691 15 H 0.363904 -0.026976 0.556371 -0.028527 16 H 0.361772 -0.032691 -0.028527 0.572295 Mulliken atomic charges: 1 1 C 0.355736 2 C -0.200145 3 C -0.132244 4 C -0.181996 5 C 0.175828 6 C -0.219017 7 H 0.114278 8 H 0.128195 9 H 0.117481 10 H 0.131008 11 O -0.644798 12 H 0.405773 13 C -0.530802 14 H 0.169886 15 H 0.156345 16 H 0.154472 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355736 2 C -0.085867 3 C -0.004050 4 C -0.064515 5 C 0.175828 6 C -0.088009 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239025 12 H 0.000000 13 C -0.050099 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.590417 2 C -0.172073 3 C 0.087997 4 C -0.170106 5 C 0.179778 6 C -0.175617 7 H 0.008457 8 H 0.011558 9 H 0.014167 10 H 0.034156 11 O -0.698812 12 H 0.278840 13 C 0.085167 14 H -0.023901 15 H -0.014085 16 H -0.035942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590417 2 C -0.163617 3 C 0.099555 4 C -0.155939 5 C 0.179778 6 C -0.141461 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.419972 12 H 0.000000 13 C 0.011239 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 971.5843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4644 Y= 0.9914 Z= 0.1578 Tot= 1.1061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6808 YY= -46.2322 ZZ= -49.9755 XY= -3.1361 XZ= 0.1267 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9487 YY= -1.6027 ZZ= -5.3460 XY= -3.1361 XZ= 0.1267 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.0335 YYY= 1.7182 ZZZ= 0.2558 XYY= 3.0087 XXY= 4.5470 XXZ= 0.7267 XZZ= -2.0333 YZZ= -3.3666 YYZ= 0.2292 XYZ= -0.0879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6143 YYYY= -400.2623 ZZZZ= -56.3377 XXXY= 9.6952 XXXZ= 1.5129 YYYX= -1.5420 YYYZ= 0.1406 ZZZX= 0.3564 ZZZY= -0.0459 XXYY= -211.0511 XXZZ= -141.4248 YYZZ= -86.8470 XXYZ= -0.3596 YYXZ= 0.0654 ZZXY= 3.8107 N-N= 3.427636654529D+02 E-N=-1.491443211804D+03 KE= 3.434851507831D+02 Exact polarizability: 98.810 -1.353 83.539 -0.054 -0.012 32.608 Approx polarizability: 152.439 3.953 138.924 -0.049 -0.029 48.002 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068816 -0.000205008 0.000326439 2 6 -0.000010163 0.000167374 -0.000373233 3 6 -0.000115349 -0.000080912 -0.000169584 4 6 0.000171663 -0.000130356 -0.000310105 5 6 0.000013112 0.000304318 -0.000011476 6 6 -0.000162807 -0.000182741 -0.000327893 7 1 0.000030623 -0.000027201 0.000234921 8 1 0.000010428 0.000016592 0.000204500 9 1 -0.000017165 -0.000011850 0.000207737 10 1 0.000023070 0.000065534 0.000223078 11 8 0.000158463 0.000148962 -0.000775004 12 1 -0.000093266 -0.000005806 0.000645613 13 6 0.000014322 -0.000031958 0.000208634 14 1 -0.000124118 -0.000122582 -0.000098697 15 1 0.000014056 -0.000001760 0.000130014 16 1 0.000155946 0.000097393 -0.000114944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775004 RMS 0.000213702 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= 7.0894964094D-04 Isotropic polarizability= 71.65 Bohr**3. 1 2 3 1 0.988139D+02 2 -0.135372D+01 0.835400D+02 3 0.561193D-02 -0.307793D-02 0.326084D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2492360618D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.0416943993D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2464100256D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.208769D+02 K= 2 block: 1 2 1 0.108876D+03 2 0.394416D+02 0.742820D+01 K= 3 block: 1 2 3 1 -0.165696D+00 2 -0.132609D+00 -0.339893D+00 3 0.317102D+02 0.487939D+01 0.530491D+00 Full mass-weighted force constant matrix: Low frequencies --- -28.2914 -9.3085 -6.3650 -0.0010 -0.0009 -0.0005 Low frequencies --- 8.0701 208.7924 234.2543 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.4005034 3.1158742 37.6164204 Diagonal vibrational hyperpolarizability: -5.5758514 -4.3206462 0.7540680 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 -- -27.3930 208.7923 234.2543 Red. masses -- 1.0365 2.9045 4.3570 Frc consts -- 0.0005 0.0746 0.1409 IR Inten -- 0.1790 6.5824 0.0611 Raman Activ -- 0.2573 3.4507 2.2821 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.12 2 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.28 3 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.28 5 6 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.20 7 1 0.00 0.00 -0.01 0.00 0.00 -0.32 0.00 0.00 0.42 8 1 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.04 9 1 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.58 10 1 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.26 11 8 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.25 12 1 0.00 0.00 -0.02 0.00 0.00 -0.30 0.00 0.00 -0.34 13 6 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 0.04 14 1 0.24 0.44 -0.32 0.19 -0.21 -0.27 -0.02 0.06 0.04 15 1 0.00 0.00 0.53 0.00 0.00 -0.46 0.00 0.00 0.11 16 1 -0.24 -0.43 -0.33 -0.19 0.21 -0.27 0.02 -0.05 0.04 4 5 6 A A A Frequencies -- 295.1185 359.7246 447.0359 Red. masses -- 3.1186 1.1140 3.2333 Frc consts -- 0.1600 0.0849 0.3807 IR Inten -- 4.1253 116.2451 5.6097 Raman Activ -- 0.2470 3.2258 0.6203 Depolar (P) -- 0.6924 0.7500 0.7500 Depolar (U) -- 0.8182 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 0.00 -0.01 -0.08 0.14 0.00 2 6 -0.04 0.05 0.00 0.00 0.00 0.02 -0.03 0.17 0.00 3 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.11 0.02 0.00 4 6 0.01 0.11 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 5 6 0.02 0.10 0.00 0.00 0.00 0.00 -0.08 -0.12 0.00 6 6 0.02 0.13 0.00 0.00 0.00 -0.03 -0.14 0.03 0.00 7 1 -0.05 0.04 0.00 0.00 0.00 0.09 0.03 0.29 0.00 8 1 -0.06 0.06 0.00 0.00 0.00 0.01 0.27 0.03 0.00 9 1 -0.02 0.15 0.00 0.00 0.00 0.01 0.09 -0.24 0.00 10 1 0.03 0.13 0.00 0.00 0.00 -0.08 -0.34 0.02 0.00 11 8 0.17 -0.14 0.00 0.00 0.00 0.08 0.14 -0.17 0.00 12 1 0.05 -0.32 0.00 0.00 0.00 -0.99 -0.07 -0.47 0.00 13 6 -0.15 -0.23 0.00 0.00 0.00 0.00 0.01 0.10 0.00 14 1 -0.06 -0.43 0.00 -0.01 0.01 0.01 -0.07 0.27 0.00 15 1 -0.51 -0.20 0.00 0.00 0.00 0.01 0.30 0.07 0.00 16 1 -0.05 -0.43 0.00 0.01 -0.01 0.01 -0.07 0.27 0.00 7 8 9 A A A Frequencies -- 455.1629 522.7452 546.2479 Red. masses -- 3.0274 5.4223 6.3292 Frc consts -- 0.3695 0.8730 1.1127 IR Inten -- 0.8793 0.4155 1.2859 Raman Activ -- 0.0842 4.6888 7.1178 Depolar (P) -- 0.7500 0.6228 0.3321 Depolar (U) -- 0.8571 0.7676 0.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.03 -0.15 0.00 0.26 0.03 0.00 2 6 0.00 0.00 -0.18 0.27 -0.10 0.00 0.06 0.00 0.00 3 6 0.00 0.00 0.26 0.21 0.05 0.00 -0.09 0.13 0.00 4 6 0.00 0.00 -0.11 0.19 0.12 0.00 -0.21 -0.09 0.00 5 6 0.00 0.00 -0.19 -0.17 0.12 0.00 -0.18 -0.10 0.00 6 6 0.00 0.00 0.16 -0.04 -0.06 0.00 0.04 -0.26 0.00 7 1 0.00 0.00 -0.20 0.31 -0.01 0.00 -0.07 -0.27 0.00 8 1 0.00 0.00 0.65 0.03 0.04 0.00 -0.03 0.13 0.00 9 1 0.00 0.00 -0.05 0.31 -0.07 0.00 -0.12 -0.23 0.00 10 1 0.00 0.00 0.51 0.21 -0.05 0.00 -0.05 -0.26 0.00 11 8 0.00 0.00 0.04 -0.09 -0.13 0.00 0.29 0.19 0.00 12 1 0.00 0.00 -0.09 -0.07 -0.09 0.00 0.33 0.22 0.00 13 6 0.00 0.00 0.01 -0.30 0.16 0.00 -0.23 0.05 0.00 14 1 -0.15 0.08 0.08 -0.30 0.16 0.00 -0.25 0.10 0.00 15 1 0.00 0.00 0.10 -0.29 0.16 0.00 -0.15 0.05 0.00 16 1 0.14 -0.08 0.08 -0.30 0.16 0.00 -0.25 0.10 0.00 10 11 12 A A A Frequencies -- 576.0908 698.7433 745.1586 Red. masses -- 3.5497 2.4133 6.0484 Frc consts -- 0.6941 0.6942 1.9787 IR Inten -- 0.0252 6.3086 2.3215 Raman Activ -- 0.0353 0.2416 15.1166 Depolar (P) -- 0.7490 0.7499 0.1472 Depolar (U) -- 0.8565 0.8571 0.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.00 0.00 0.18 -0.01 -0.06 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.10 0.15 0.10 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.17 -0.02 0.48 0.00 4 6 0.00 0.00 0.14 0.00 0.00 -0.14 -0.14 0.09 0.00 5 6 0.00 0.00 -0.29 0.00 0.00 0.14 -0.03 -0.05 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.12 -0.02 -0.21 0.00 7 1 0.00 0.00 -0.48 0.00 0.00 -0.60 0.06 -0.06 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 -0.05 -0.03 0.48 0.00 9 1 0.00 0.00 0.38 0.00 0.00 -0.46 -0.01 -0.09 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.51 -0.02 -0.22 0.00 11 8 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.14 -0.15 0.00 12 1 0.00 0.00 -0.14 0.00 0.00 -0.03 -0.15 -0.16 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.21 -0.11 0.00 14 1 -0.30 0.16 0.14 0.12 -0.05 -0.04 0.23 -0.17 0.00 15 1 0.00 0.00 0.20 0.00 0.00 -0.02 0.17 -0.12 0.00 16 1 0.30 -0.16 0.14 -0.11 0.05 -0.04 0.23 -0.17 0.00 13 14 15 A A A Frequencies -- 777.4085 857.9383 885.4775 Red. masses -- 1.4617 1.3037 1.4056 Frc consts -- 0.5205 0.5654 0.6493 IR Inten -- 41.9968 0.6500 9.7808 Raman Activ -- 2.2694 3.1730 3.2088 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.08 2 6 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.04 3 6 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.04 5 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.16 7 1 0.00 0.00 -0.60 0.00 0.00 0.62 0.00 0.00 0.19 8 1 0.00 0.00 -0.56 0.00 0.00 -0.17 0.00 0.00 -0.15 9 1 0.00 0.00 -0.50 0.00 0.00 -0.65 0.00 0.00 -0.21 10 1 0.00 0.00 0.12 0.00 0.00 -0.31 0.00 0.00 0.92 11 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 12 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.04 13 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 14 1 -0.08 0.04 0.03 -0.11 0.05 0.04 0.08 -0.03 -0.03 15 1 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.06 16 1 0.08 -0.04 0.03 0.11 -0.05 0.04 -0.08 0.03 -0.03 16 17 18 A A A Frequencies -- 955.4441 956.7646 1013.4108 Red. masses -- 2.8449 1.2531 5.5097 Frc consts -- 1.5301 0.6758 3.3339 IR Inten -- 24.1017 0.0255 0.3822 Raman Activ -- 0.2885 0.4408 23.5849 Depolar (P) -- 0.7319 0.7500 0.0956 Depolar (U) -- 0.8452 0.8571 0.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 2 6 -0.07 0.14 0.00 0.00 0.00 0.04 0.33 -0.18 0.00 3 6 0.04 0.01 0.00 0.00 0.00 -0.12 -0.01 0.03 0.00 4 6 -0.10 -0.17 0.00 0.00 0.00 0.08 -0.28 -0.21 0.00 5 6 0.11 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 6 6 0.19 -0.01 0.00 0.00 0.00 -0.02 -0.09 0.36 0.00 7 1 -0.05 0.19 0.00 0.00 0.00 -0.29 0.32 -0.24 0.00 8 1 0.52 0.05 0.01 0.00 0.00 0.80 -0.04 0.02 0.00 9 1 -0.10 -0.18 0.00 0.00 0.00 -0.51 -0.26 -0.27 0.00 10 1 0.41 0.00 0.00 0.00 0.00 0.04 -0.20 0.36 0.00 11 8 -0.12 -0.07 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 1 -0.03 0.06 0.00 0.00 0.00 -0.01 0.04 0.03 0.00 13 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.05 0.04 0.00 14 1 -0.02 -0.13 0.03 -0.01 0.00 0.00 0.10 -0.14 0.02 15 1 -0.51 0.15 0.00 0.00 0.00 0.01 -0.23 0.06 0.00 16 1 -0.01 -0.14 -0.03 0.01 0.00 0.00 0.10 -0.14 -0.02 19 20 21 A A A Frequencies -- 1032.2025 1073.1804 1123.5250 Red. masses -- 1.5663 1.5086 1.5630 Frc consts -- 0.9833 1.0237 1.1625 IR Inten -- 22.3951 4.9032 2.5027 Raman Activ -- 1.3928 0.6012 4.7533 Depolar (P) -- 0.4672 0.7486 0.4606 Depolar (U) -- 0.6368 0.8562 0.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.11 0.06 0.00 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.11 0.00 4 6 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.11 0.05 0.00 5 6 0.03 -0.05 0.00 0.00 0.00 0.14 -0.01 0.02 0.00 6 6 0.08 0.10 0.00 0.00 0.00 -0.03 0.03 -0.06 0.00 7 1 -0.08 -0.13 0.00 0.00 0.00 -0.02 0.36 0.55 0.00 8 1 0.06 0.07 0.00 0.00 0.00 0.03 0.00 -0.12 0.00 9 1 -0.01 -0.01 0.00 0.00 0.00 0.09 -0.42 0.49 0.00 10 1 0.24 0.12 0.00 0.00 0.00 0.15 0.12 -0.06 0.00 11 8 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.04 0.09 0.00 0.00 0.00 0.01 -0.07 -0.10 0.00 13 6 -0.09 -0.12 0.00 0.00 0.00 -0.15 -0.01 -0.05 0.00 14 1 -0.24 0.39 -0.06 -0.59 0.20 0.18 -0.04 0.09 -0.02 15 1 0.61 -0.17 0.00 0.00 0.00 0.31 0.17 -0.06 0.00 16 1 -0.25 0.39 0.06 0.58 -0.19 0.18 -0.04 0.09 0.02 22 23 24 A A A Frequencies -- 1190.1363 1198.0033 1221.5943 Red. masses -- 1.6315 1.1394 1.4299 Frc consts -- 1.3616 0.9634 1.2572 IR Inten -- 51.0395 5.4157 93.8629 Raman Activ -- 1.8731 5.5433 4.0575 Depolar (P) -- 0.5108 0.7409 0.5111 Depolar (U) -- 0.6762 0.8512 0.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 -0.02 0.02 0.00 -0.06 0.09 0.00 2 6 -0.03 0.00 0.00 -0.01 -0.05 0.00 0.04 -0.04 0.00 3 6 0.03 -0.01 0.00 0.07 0.00 0.00 -0.01 0.01 0.00 4 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 5 6 -0.15 0.08 0.00 0.00 0.00 0.00 0.07 -0.07 0.00 6 6 0.00 0.01 0.00 -0.02 -0.01 0.00 0.08 -0.03 0.00 7 1 0.01 0.08 0.00 -0.22 -0.48 0.00 -0.01 -0.15 0.00 8 1 0.20 0.00 0.00 0.65 0.04 0.00 -0.44 -0.02 0.00 9 1 0.14 -0.29 0.00 -0.26 0.39 0.00 0.05 -0.07 0.00 10 1 0.85 0.05 0.00 -0.07 -0.02 0.00 0.19 -0.03 0.00 11 8 0.06 0.06 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 12 1 -0.07 -0.14 0.00 -0.15 -0.20 0.00 -0.49 -0.67 0.00 13 6 0.07 -0.04 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 14 1 0.10 -0.07 0.00 0.01 -0.01 0.00 -0.05 0.01 0.01 15 1 0.14 -0.05 0.00 -0.02 0.00 0.00 -0.10 0.03 0.00 16 1 0.10 -0.07 0.00 0.01 -0.01 0.00 -0.05 0.01 -0.01 25 26 27 A A A Frequencies -- 1321.2023 1351.8729 1371.8066 Red. masses -- 3.4712 1.3955 5.3985 Frc consts -- 3.5700 1.5026 5.9856 IR Inten -- 43.5626 45.5680 30.8235 Raman Activ -- 8.7258 0.9024 2.2538 Depolar (P) -- 0.1704 0.5711 0.1878 Depolar (U) -- 0.2912 0.7270 0.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.18 0.00 0.03 0.07 0.00 -0.05 0.23 0.00 2 6 0.06 0.07 0.00 0.04 0.07 0.00 -0.11 -0.21 0.00 3 6 -0.02 -0.15 0.00 0.01 -0.01 0.00 0.24 -0.01 0.00 4 6 -0.04 0.01 0.00 0.05 -0.04 0.00 -0.15 0.23 0.00 5 6 -0.16 0.18 0.00 -0.04 -0.08 0.00 -0.18 -0.24 0.00 6 6 0.04 -0.01 0.00 -0.07 0.01 0.00 0.23 0.05 0.00 7 1 -0.17 -0.46 0.00 -0.18 -0.37 0.00 0.10 0.21 0.00 8 1 -0.03 -0.17 0.00 -0.40 -0.04 0.00 -0.16 -0.04 0.00 9 1 0.23 -0.42 0.00 -0.25 0.41 0.00 0.14 -0.20 0.00 10 1 -0.24 -0.01 0.00 0.53 0.05 0.00 -0.08 0.04 0.00 11 8 -0.13 -0.07 0.00 -0.02 -0.05 0.00 -0.04 -0.07 0.00 12 1 -0.26 -0.26 0.00 0.18 0.25 0.00 0.32 0.48 0.00 13 6 0.04 -0.06 0.00 0.01 0.03 0.00 0.04 0.04 0.00 14 1 0.09 0.00 -0.05 0.01 -0.09 0.04 0.02 -0.20 0.09 15 1 0.26 -0.08 0.00 -0.06 0.03 0.00 -0.12 0.05 0.00 16 1 0.09 -0.01 0.05 0.01 -0.09 -0.04 0.03 -0.20 -0.09 28 29 30 A A A Frequencies -- 1441.8441 1504.5743 1514.6905 Red. masses -- 1.2473 1.5177 1.0447 Frc consts -- 1.5277 2.0243 1.4121 IR Inten -- 0.0296 0.5037 5.4079 Raman Activ -- 24.3655 8.9701 20.5789 Depolar (P) -- 0.4494 0.7054 0.7500 Depolar (U) -- 0.6201 0.8272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.11 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.09 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.01 0.00 -0.06 -0.07 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.14 0.26 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.22 0.06 0.00 0.00 0.00 0.00 9 1 0.02 -0.02 0.00 -0.02 0.15 0.00 0.00 0.00 0.01 10 1 0.02 0.00 0.00 0.03 0.07 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.17 -0.21 0.00 0.00 0.00 0.00 13 6 0.13 -0.06 0.00 0.02 0.06 0.00 0.00 0.00 0.06 14 1 -0.45 0.28 0.25 -0.26 -0.38 0.31 -0.11 0.47 -0.04 15 1 -0.53 0.01 0.00 0.32 0.02 0.01 0.01 0.01 -0.72 16 1 -0.45 0.28 -0.25 -0.25 -0.37 -0.32 0.11 -0.48 -0.06 31 32 33 A A A Frequencies -- 1540.8274 1542.0141 1649.8020 Red. masses -- 1.7348 2.1604 5.7975 Frc consts -- 2.4267 3.0266 9.2973 IR Inten -- 5.5601 62.4258 73.1850 Raman Activ -- 4.3040 4.9083 10.9639 Depolar (P) -- 0.7483 0.7253 0.6800 Depolar (U) -- 0.8560 0.8408 0.8095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.00 -0.05 -0.12 0.00 0.01 0.32 0.00 2 6 0.08 0.05 0.00 -0.06 0.07 0.00 -0.12 -0.34 0.00 3 6 -0.03 -0.06 0.00 0.18 0.03 0.00 0.05 0.15 0.00 4 6 -0.06 0.06 0.00 -0.03 -0.11 0.00 0.07 -0.24 0.00 5 6 0.13 0.04 0.00 -0.07 0.12 0.00 0.09 0.28 0.00 6 6 -0.02 -0.07 0.00 0.11 0.01 0.00 -0.10 -0.14 0.00 7 1 -0.08 -0.28 0.00 -0.18 -0.12 0.00 0.26 0.39 0.00 8 1 0.09 -0.07 0.00 -0.53 -0.02 0.00 -0.05 0.16 0.00 9 1 0.18 -0.31 0.00 -0.26 0.20 0.00 -0.24 0.21 0.00 10 1 0.06 -0.08 0.00 -0.42 -0.01 0.00 0.21 -0.14 0.00 11 8 0.02 -0.02 0.00 0.02 0.03 0.00 -0.02 -0.05 0.00 12 1 0.19 0.23 0.00 -0.04 -0.07 0.00 0.13 0.19 0.00 13 6 -0.02 0.03 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 14 1 -0.30 -0.27 0.27 -0.16 -0.19 0.17 -0.12 -0.03 0.08 15 1 0.38 -0.01 0.00 0.30 -0.03 0.00 0.22 -0.04 0.00 16 1 -0.29 -0.26 -0.27 -0.16 -0.18 -0.18 -0.13 -0.03 -0.08 34 35 36 A A A Frequencies -- 1678.1059 3044.0042 3095.3684 Red. masses -- 5.8175 1.0376 1.1008 Frc consts -- 9.6522 5.6646 6.2143 IR Inten -- 47.9121 28.7839 21.1034 Raman Activ -- 15.7337 169.7432 94.4647 Depolar (P) -- 0.7458 0.0402 0.7500 Depolar (U) -- 0.8544 0.0772 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.34 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.30 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.42 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.20 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.09 14 1 -0.07 -0.01 0.04 -0.33 -0.17 -0.53 -0.37 -0.19 -0.56 15 1 0.06 0.00 0.00 0.05 0.43 0.00 0.00 -0.01 0.02 16 1 -0.07 -0.01 -0.04 -0.33 -0.18 0.51 0.38 0.20 -0.56 37 38 39 A A A Frequencies -- 3127.9280 3166.6853 3181.5357 Red. masses -- 1.1008 1.0879 1.0886 Frc consts -- 6.3457 6.4277 6.4924 IR Inten -- 18.1684 13.4290 16.7867 Raman Activ -- 55.6470 85.6973 58.7818 Depolar (P) -- 0.7494 0.4326 0.7449 Depolar (U) -- 0.8567 0.6039 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.04 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.83 -0.42 0.00 0.25 -0.12 0.00 8 1 0.00 0.00 0.00 -0.03 0.34 0.00 0.03 -0.44 0.00 9 1 0.01 0.01 0.00 -0.11 -0.07 0.00 0.70 0.48 0.00 10 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 -0.06 -0.24 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.08 -0.90 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.15 -0.07 0.25 0.00 0.00 0.00 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 3200.1379 3202.5849 3751.2956 Red. masses -- 1.0938 1.0927 1.0659 Frc consts -- 6.5999 6.6033 8.8375 IR Inten -- 30.8535 0.2417 38.0134 Raman Activ -- 38.0173 218.6810 120.3345 Depolar (P) -- 0.1085 0.2024 0.2894 Depolar (U) -- 0.1957 0.3367 0.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 7 1 -0.17 0.08 0.00 0.12 -0.06 0.00 -0.01 0.00 0.00 8 1 -0.05 0.68 0.00 0.03 -0.48 0.00 0.00 0.00 0.00 9 1 0.33 0.22 0.00 -0.25 -0.17 0.00 0.00 0.00 0.00 10 1 -0.03 0.58 0.00 -0.04 0.81 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.55 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 493.237411008.895251490.93862 X 0.99873 -0.05036 0.00000 Y 0.05036 0.99873 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17560 0.08585 0.05809 Rotational constants (GHZ): 3.65897 1.78883 1.21047 1 imaginary frequencies ignored. Zero-point vibrational energy 347278.5 (Joules/Mol) 83.00157 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.41 337.04 424.61 517.56 643.18 (Kelvin) 654.88 752.11 785.93 828.87 1005.33 1072.12 1118.52 1234.38 1274.00 1374.67 1376.57 1458.07 1485.11 1544.07 1616.50 1712.34 1723.66 1757.60 1900.91 1945.04 1973.72 2074.49 2164.74 2179.30 2216.90 2218.61 2373.69 2414.42 4379.64 4453.54 4500.39 4556.15 4577.51 4604.28 4607.80 5397.27 Zero-point correction= 0.132271 (Hartree/Particle) Thermal correction to Energy= 0.138762 Thermal correction to Enthalpy= 0.139706 Thermal correction to Gibbs Free Energy= 0.101871 Sum of electronic and zero-point Energies= -346.650680 Sum of electronic and thermal Energies= -346.644190 Sum of electronic and thermal Enthalpies= -346.643246 Sum of electronic and thermal Free Energies= -346.681081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.075 25.873 79.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 28.097 Vibrational 85.297 19.911 11.584 Vibration 1 0.642 1.827 2.054 Vibration 2 0.654 1.788 1.846 Vibration 3 0.689 1.683 1.444 Vibration 4 0.734 1.555 1.123 Vibration 5 0.806 1.367 0.805 Vibration 6 0.813 1.349 0.780 Vibration 7 0.878 1.200 0.604 Vibration 8 0.901 1.148 0.552 Vibration 9 0.933 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.138845D-46 -46.857469 -107.893310 Total V=0 0.961681D+14 13.983031 32.197118 Vib (Bot) 0.101992D-59 -59.991434 -138.135382 Vib (Bot) 1 0.951721D+00 -0.021490 -0.049483 Vib (Bot) 2 0.839212D+00 -0.076128 -0.175292 Vib (Bot) 3 0.646167D+00 -0.189655 -0.436697 Vib (Bot) 4 0.509624D+00 -0.292750 -0.674082 Vib (Bot) 5 0.384531D+00 -0.415069 -0.955731 Vib (Bot) 6 0.375177D+00 -0.425764 -0.980357 Vib (Bot) 7 0.308003D+00 -0.511445 -1.177645 Vib (Bot) 8 0.288326D+00 -0.540117 -1.243665 Vib (Bot) 9 0.265545D+00 -0.575861 -1.325969 Vib (V=0) 0.706425D+01 0.849066 1.955047 Vib (V=0) 1 0.157507D+01 0.197300 0.454299 Vib (V=0) 2 0.147687D+01 0.169342 0.389925 Vib (V=0) 3 0.131703D+01 0.119595 0.275377 Vib (V=0) 4 0.121394D+01 0.084199 0.193875 Vib (V=0) 5 0.113076D+01 0.053372 0.122894 Vib (V=0) 6 0.112511D+01 0.051194 0.117878 Vib (V=0) 7 0.108725D+01 0.036331 0.083654 Vib (V=0) 8 0.107718D+01 0.032286 0.074342 Vib (V=0) 9 0.106614D+01 0.027814 0.064045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603119 Rotational 0.308338D+06 5.489027 12.638952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198026 -0.000085215 0.000000929 2 6 0.000167001 0.000004999 -0.000000551 3 6 -0.000070485 -0.000121733 -0.000000397 4 6 -0.000145203 0.000159307 0.000001053 5 6 0.000301332 0.000038759 -0.000000774 6 6 -0.000166787 -0.000178109 -0.000000438 7 1 -0.000029995 0.000028619 -0.000000093 8 1 0.000014964 0.000011739 -0.000000122 9 1 -0.000010548 -0.000018819 -0.000000021 10 1 0.000064016 0.000028695 0.000000135 11 8 0.000134454 0.000170237 -0.000000487 12 1 0.000002388 -0.000093527 -0.000000016 13 6 -0.000029659 0.000017754 0.000000636 14 1 -0.000016799 0.000011153 -0.000002315 15 1 -0.000000002 0.000014336 0.000000761 16 1 -0.000016651 0.000011804 0.000001703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301332 RMS 0.000086362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000198( 1) -0.000085( 17) 0.000001( 33) 2 C 0.000167( 2) 0.000005( 18) -0.000001( 34) 3 C -0.000070( 3) -0.000122( 19) 0.000000( 35) 4 C -0.000145( 4) 0.000159( 20) 0.000001( 36) 5 C 0.000301( 5) 0.000039( 21) -0.000001( 37) 6 C -0.000167( 6) -0.000178( 22) 0.000000( 38) 7 H -0.000030( 7) 0.000029( 23) 0.000000( 39) 8 H 0.000015( 8) 0.000012( 24) 0.000000( 40) 9 H -0.000011( 9) -0.000019( 25) 0.000000( 41) 10 H 0.000064( 10) 0.000029( 26) 0.000000( 42) 11 O 0.000134( 11) 0.000170( 27) 0.000000( 43) 12 H 0.000002( 12) -0.000094( 28) 0.000000( 44) 13 C -0.000030( 13) 0.000018( 29) 0.000001( 45) 14 H -0.000017( 14) 0.000011( 30) -0.000002( 46) 15 H 0.000000( 15) 0.000014( 31) 0.000001( 47) 16 H -0.000017( 16) 0.000012( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000301332 RMS 0.000086362 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 --- -0.00003 0.00449 0.00558 0.01009 0.01404 Eigenvalues --- 0.02032 0.02299 0.02864 0.03788 0.04481 Eigenvalues --- 0.05249 0.05612 0.06355 0.06962 0.08287 Eigenvalues --- 0.08336 0.09097 0.10982 0.11487 0.11522 Eigenvalues --- 0.14699 0.18318 0.18724 0.20107 0.21896 Eigenvalues --- 0.26625 0.27810 0.33183 0.46514 0.54214 Eigenvalues --- 0.66876 0.69078 0.74835 0.79999 0.82857 Eigenvalues --- 0.87288 0.97843 1.03124 1.09891 1.13199 Eigenvalues --- 1.26782 1.29769 Eigenvalue 1 out of range, new value = 0.000029 Eigenvector: 1 X1 -0.00004 Y1 0.00008 Z1 -0.03146 X2 0.00003 Y2 0.00003 Z2 0.00523 X3 0.00005 Y3 -0.00006 Z3 0.05562 X4 0.00002 Y4 -0.00001 Z4 0.06900 X5 0.00009 Y5 0.00005 Z5 0.02630 X6 0.00000 Y6 0.00002 Z6 -0.01893 X7 -0.00003 Y7 -0.00001 Z7 0.00262 X8 0.00005 Y8 -0.00006 Z8 0.09292 X9 -0.00003 Y9 -0.00001 Z9 0.11617 X10 -0.00001 Y10 0.00002 Z10 -0.04205 X11 0.00001 Y11 0.00004 Z11 -0.07346 X12 0.00005 Y12 0.00007 Z12 -0.07139 X13 0.00003 Y13 -0.00001 Z13 -0.01560 X14 -0.40683 Y14 -0.27723 Z14 -0.31329 X15 0.00374 Y15 0.00284 Z15 0.52363 X16 0.40265 Y16 0.27403 Z16 -0.32170 Angle between quadratic step and forces= 88.32 degrees. Linear search not attempted -- first point. TrRot= 0.000048 -0.000016 -0.000120 0.586525 -0.000315 -0.586520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49445 -0.00020 0.00000 -0.00029 -0.00023 -0.49467 Y1 -2.35454 -0.00009 0.00000 -0.00017 -0.00018 -2.35472 Z1 -0.00006 0.00000 0.00000 -0.00100 -0.00166 -0.00172 X2 2.14401 0.00017 0.00000 0.00008 0.00014 2.14415 Y2 -2.31577 0.00000 0.00000 0.00002 0.00001 -2.31576 Z2 -0.00030 0.00000 0.00000 0.00016 0.00020 -0.00011 X3 3.39654 -0.00007 0.00000 -0.00017 -0.00012 3.39642 Y3 0.00778 -0.00012 0.00000 -0.00018 -0.00018 0.00760 Z3 -0.00005 0.00000 0.00000 0.00177 0.00254 0.00250 X4 2.04342 -0.00015 0.00000 0.00001 0.00004 2.04346 Y4 2.26377 0.00016 0.00000 0.00030 0.00030 2.26406 Z4 0.00043 0.00000 0.00000 0.00221 0.00302 0.00345 X5 -0.61126 0.00030 0.00000 0.00054 0.00058 -0.61069 Y5 2.23376 0.00004 0.00000 0.00006 0.00004 2.23380 Z5 0.00053 0.00000 0.00000 0.00084 0.00095 0.00148 X6 -1.85962 -0.00017 0.00000 -0.00010 -0.00005 -1.85967 Y6 -0.08885 -0.00018 0.00000 -0.00020 -0.00023 -0.08907 Z6 0.00042 0.00000 0.00000 -0.00061 -0.00123 -0.00082 X7 3.20744 -0.00003 0.00000 -0.00021 -0.00014 3.20730 Y7 -4.07702 0.00003 0.00000 -0.00003 -0.00002 -4.07705 Z7 -0.00046 0.00000 0.00000 0.00007 0.00008 -0.00038 X8 5.45029 0.00001 0.00000 -0.00012 -0.00007 5.45022 Y8 0.04323 0.00001 0.00000 -0.00007 -0.00006 0.04316 Z8 0.00001 0.00000 0.00000 0.00295 0.00427 0.00428 X9 3.04176 -0.00001 0.00000 0.00024 0.00026 3.04203 Y9 4.05954 -0.00002 0.00000 0.00008 0.00008 4.05962 Z9 0.00084 0.00000 0.00000 0.00372 0.00510 0.00595 X10 -3.91041 0.00006 0.00000 0.00006 0.00011 -3.91029 Y10 -0.18349 0.00003 0.00000 0.00075 0.00071 -0.18278 Z10 0.00077 0.00000 0.00000 -0.00135 -0.00252 -0.00176 X11 -1.86081 0.00013 0.00000 0.00035 0.00042 -1.86039 Y11 -4.55310 0.00017 0.00000 -0.00004 -0.00006 -4.55316 Z11 -0.00006 0.00000 0.00000 -0.00234 -0.00375 -0.00381 X12 -0.69753 0.00000 0.00000 -0.00027 -0.00019 -0.69773 Y12 -5.96895 -0.00009 0.00000 -0.00070 -0.00072 -5.96967 Z12 -0.00026 0.00000 0.00000 -0.00224 -0.00359 -0.00385 X13 -2.08610 -0.00003 0.00000 -0.00001 0.00001 -2.08609 Y13 4.68000 0.00002 0.00000 0.00005 0.00002 4.68003 Z13 -0.00050 0.00000 0.00000 -0.00050 -0.00035 -0.00084 X14 -1.64960 -0.00002 0.00000 -0.01338 -0.01292 -1.66252 Y14 5.82110 0.00001 0.00000 -0.00858 -0.00831 5.81279 Z14 -1.67565 0.00000 0.00000 -0.00997 -0.00952 -1.68516 X15 -4.12518 0.00000 0.00000 0.00015 0.00017 -4.12501 Y15 4.33632 0.00001 0.00000 -0.00004 -0.00008 4.33623 Z15 0.01550 0.00000 0.00000 0.01669 0.01624 0.03175 X16 -1.62556 -0.00002 0.00000 0.01241 0.01199 -1.61357 Y16 5.83714 0.00001 0.00000 0.00900 0.00869 5.84583 Z16 1.65696 0.00000 0.00000 -0.01027 -0.00979 1.64717 Item Value Threshold Converged? 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Job cpu time: 0 days 1 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 11:41:07 2010.