Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2676. 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 16-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; -------------------- Diethyl azodiformate -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.81249 -1.62181 -0.50373 C -0.49652 -1.56824 -0.69441 N -0.02191 -0.2033 -0.58845 N 0.02192 0.20329 0.58848 C 0.49653 1.56823 0.69445 O 1.81249 1.62182 0.50366 O -0.24796 2.46157 1.01271 O 0.24799 -2.46159 -1.01257 C -2.4368 -2.92511 -0.69041 H -3.46579 -2.68436 -0.96471 C -2.36645 -3.74914 0.58411 H -1.9425 -3.42803 -1.52509 H -2.82064 -3.21023 1.42139 H -1.32886 -3.98666 0.83538 H -2.90992 -4.69026 0.44277 C 2.43681 2.92511 0.69034 H 1.94255 3.428 1.52506 C 2.3664 3.74917 -0.58416 H 3.46581 2.68435 0.96458 H 2.82052 3.21027 -1.42148 H 2.9099 4.69027 -0.44283 H 1.32879 3.98673 -0.83536 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 8 0 -1.812489 -1.621810 -0.503734 2 6 0 -0.496518 -1.568240 -0.694409 3 7 0 -0.021906 -0.203303 -0.588446 4 7 0 0.021919 0.203294 0.588484 5 6 0 0.496531 1.568230 0.694451 6 8 0 1.812485 1.621815 0.503659 7 8 0 -0.247960 2.461565 1.012707 8 8 0 0.247995 -2.461590 -1.012573 9 6 0 -2.436798 -2.925107 -0.690408 10 1 0 -3.465790 -2.684362 -0.964711 11 6 0 -2.366453 -3.749138 0.584115 12 1 0 -1.942503 -3.428026 -1.525095 13 1 0 -2.820642 -3.210227 1.421393 14 1 0 -1.328859 -3.986663 0.835385 15 1 0 -2.909924 -4.690256 0.442773 16 6 0 2.436807 2.925106 0.690336 17 1 0 1.942553 3.428004 1.525061 18 6 0 2.366398 3.749171 -0.584161 19 1 0 3.465812 2.684353 0.964582 20 1 0 2.820516 3.210269 -1.421483 21 1 0 2.909903 4.690271 -0.442834 22 1 0 1.328793 3.986728 -0.835355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.330792 0.000000 3 N 2.285940 1.448978 0.000000 4 N 2.808736 2.247871 1.245956 0.000000 5 C 4.116258 3.571068 2.247873 1.448978 0.000000 6 O 4.967533 4.116226 2.808691 2.285941 1.330792 7 O 4.628315 4.383532 3.117101 2.313566 1.205654 8 O 2.282486 1.205654 2.313566 3.117066 4.383508 9 C 1.457118 2.367655 3.640098 4.179443 5.541871 10 H 2.018643 3.183609 4.261169 4.786970 6.044613 11 C 2.452716 3.144455 4.409619 4.618014 6.040137 12 H 2.079062 2.497942 3.868441 4.638173 5.986472 13 H 2.691757 3.546025 4.573179 4.519515 5.862229 14 H 2.760374 2.980240 4.248438 4.409229 5.848824 15 H 3.393464 4.106665 5.434777 5.706467 7.129932 16 C 6.336937 5.541848 4.179414 3.640099 2.367657 17 H 6.611881 5.986449 4.638147 3.868432 2.497929 18 C 6.805659 6.040141 4.618016 4.409640 3.144480 19 H 6.968461 6.044572 4.786923 4.261162 3.183603 20 H 6.756921 5.862209 4.519490 4.573184 3.546036 21 H 7.883341 7.129934 5.706469 5.434799 4.106692 22 H 6.436872 5.848872 4.409276 4.248484 2.980285 6 7 8 9 10 6 O 0.000000 7 O 2.282486 0.000000 8 O 4.628259 5.346511 0.000000 9 C 6.336932 6.058700 2.743493 0.000000 10 H 6.968462 6.383195 3.720768 1.091798 0.000000 11 C 6.805670 6.576058 3.323031 1.519336 2.177418 12 H 6.611858 6.633189 2.448460 1.092684 1.785348 13 H 6.756977 6.241389 3.987628 2.165256 2.527102 14 H 6.436856 6.540598 2.868321 2.163902 3.082662 15 H 7.883343 7.652413 4.130066 2.150279 2.512690 16 C 1.457118 2.743495 6.058654 7.738441 8.309390 17 H 2.079061 2.448440 6.633131 8.028016 8.532886 18 C 2.452715 3.323069 6.576071 8.223623 8.691926 19 H 2.018644 3.720759 6.383119 8.309382 8.977325 20 H 2.691743 3.987654 6.241398 8.112747 8.629771 21 H 3.393464 4.130113 7.652416 9.308195 9.762532 22 H 2.760385 2.868381 6.540667 7.872367 8.216337 11 12 13 14 15 11 C 0.000000 12 H 2.175227 0.000000 13 H 1.094416 3.082265 0.000000 14 H 1.093689 2.502099 1.780919 0.000000 15 H 1.095921 2.530145 1.776557 1.774529 0.000000 16 C 8.223632 8.027999 8.112800 7.872346 9.308199 17 H 8.424030 8.449985 8.170978 8.133577 9.519665 18 C 8.943678 8.424021 8.908471 8.689830 10.005903 19 H 8.691943 8.532850 8.629846 8.216326 9.762538 20 H 8.908446 8.170926 9.007073 8.608518 9.936382 21 H 10.005908 9.519658 9.936416 9.741157 11.074700 22 H 8.689843 8.133615 8.608536 8.569098 9.741170 16 17 18 19 20 16 C 0.000000 17 H 1.092684 0.000000 18 C 1.519336 2.175226 0.000000 19 H 1.091798 1.785349 2.177418 0.000000 20 H 2.165256 3.082263 1.094416 2.527113 0.000000 21 H 2.150280 2.530157 1.095920 2.512680 1.776556 22 H 2.163902 2.502086 1.093689 3.082661 1.780918 21 22 21 H 0.000000 22 H 1.774529 0.000000 Stoichiometry C6H10N2O4 Framework group C1[X(C6H10N2O4)] Deg. of freedom 60 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 8 0 2.371336 0.344416 0.653663 2 6 0 1.644803 -0.668791 0.188293 3 7 0 0.232542 -0.420422 0.396548 4 7 0 -0.232544 0.420433 -0.396587 5 6 0 -1.644805 0.668803 -0.188336 6 8 0 -2.371332 -0.344457 -0.653600 7 8 0 -2.030896 1.718507 0.261838 8 8 0 2.030886 -1.718459 -0.261970 9 6 0 3.817673 0.174349 0.604877 10 1 0 4.182771 0.814775 1.410223 11 6 0 4.368881 0.592445 -0.747804 12 1 0 4.050189 -0.868973 0.831533 13 1 0 4.084521 1.622965 -0.982144 14 1 0 3.998439 -0.066816 -1.537932 15 1 0 5.462935 0.530214 -0.733096 16 6 0 -3.817671 -0.174399 -0.604826 17 1 0 -4.050194 0.868909 -0.831538 18 6 0 -4.368876 -0.592423 0.747879 19 1 0 -4.182765 -0.814873 -1.410136 20 1 0 -4.084482 -1.622917 0.982291 21 1 0 -5.462931 -0.530230 0.733159 22 1 0 -3.998462 0.066905 1.537966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6876983 0.3516537 0.3341277 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 4.481175803897 0.650851418187 1.235243510113 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 O1 Shell 2 SP 3 bf 2 - 5 4.481175803897 0.650851418187 1.235243510113 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 O1 Shell 3 SP 1 bf 6 - 9 4.481175803897 0.650851418187 1.235243510113 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 4.481175803897 0.650851418187 1.235243510113 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.108226792439 -1.263830973934 0.355821576394 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 3.108226792439 -1.263830973934 0.355821576394 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 3.108226792439 -1.263830973934 0.355821576394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.108226792439 -1.263830973934 0.355821576394 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.439441455279 -0.794482799846 0.749367257819 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 0.439441455279 -0.794482799846 0.749367257819 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 0.439441455279 -0.794482799846 0.749367257819 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.439441455279 -0.794482799846 0.749367257819 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -0.439444663016 0.794503536198 -0.749441464109 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 14 SP 3 bf 47 - 50 -0.439444663016 0.794503536198 -0.749441464109 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 15 SP 1 bf 51 - 54 -0.439444663016 0.794503536198 -0.749441464109 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -0.439444663016 0.794503536198 -0.749441464109 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.108230703288 1.263854127255 -0.355903558099 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 -3.108230703288 1.263854127255 -0.355903558099 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 -3.108230703288 1.263854127255 -0.355903558099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.108230703288 1.263854127255 -0.355903558099 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -4.481168540182 -0.650929095292 -1.235124547518 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 O6 Shell 22 SP 3 bf 77 - 80 -4.481168540182 -0.650929095292 -1.235124547518 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 O6 Shell 23 SP 1 bf 81 - 84 -4.481168540182 -0.650929095292 -1.235124547518 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -4.481168540182 -0.650929095292 -1.235124547518 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 -3.837836360911 3.247507722523 0.494802775156 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 O7 Shell 26 SP 3 bf 92 - 95 -3.837836360911 3.247507722523 0.494802775156 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 O7 Shell 27 SP 1 bf 96 - 99 -3.837836360911 3.247507722523 0.494802775156 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 -3.837836360911 3.247507722523 0.494802775156 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 3.837819134274 -3.247416641748 -0.495052052032 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 O8 Shell 30 SP 3 bf 107 - 110 3.837819134274 -3.247416641748 -0.495052052032 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 O8 Shell 31 SP 1 bf 111 - 114 3.837819134274 -3.247416641748 -0.495052052032 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 3.837819134274 -3.247416641748 -0.495052052032 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 7.214356050928 0.329472219618 1.143052786993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 7.214356050928 0.329472219618 1.143052786993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 7.214356050928 0.329472219618 1.143052786993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 7.214356050928 0.329472219618 1.143052786993 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 7.904292100637 1.539702044410 2.664935368645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 7.904292100637 1.539702044410 2.664935368645 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 39 S 6 bf 138 - 138 8.255988967454 1.119559446973 -1.413145202356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 40 SP 3 bf 139 - 142 8.255988967454 1.119559446973 -1.413145202356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 41 SP 1 bf 143 - 146 8.255988967454 1.119559446973 -1.413145202356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 42 D 1 bf 147 - 152 8.255988967454 1.119559446973 -1.413145202356 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 43 S 3 bf 153 - 153 7.653747991061 -1.642121058734 1.571368816814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 44 S 1 bf 154 - 154 7.653747991061 -1.642121058734 1.571368816814 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 155 - 155 7.718626621988 3.066959595110 -1.855982357286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 156 - 156 7.718626621988 3.066959595110 -1.855982357286 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 157 - 157 7.555954284526 -0.126264112147 -2.906271151226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 158 - 158 7.555954284526 -0.126264112147 -2.906271151226 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 159 - 159 10.323450166844 1.001958556800 -1.385350183540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 160 - 160 10.323450166844 1.001958556800 -1.385350183540 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 -7.214351750939 -0.329566929478 -1.142955422890 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 C16 Shell 52 SP 3 bf 162 - 165 -7.214351750939 -0.329566929478 -1.142955422890 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 C16 Shell 53 SP 1 bf 166 - 169 -7.214351750939 -0.329566929478 -1.142955422890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 -7.214351750939 -0.329566929478 -1.142955422890 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -7.653758159075 1.641999606161 -1.571379699045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -7.653758159075 1.641999606161 -1.571379699045 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 57 S 6 bf 178 - 178 -8.255978930756 -1.119517004070 1.413287421611 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 C18 Shell 58 SP 3 bf 179 - 182 -8.255978930756 -1.119517004070 1.413287421611 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 C18 Shell 59 SP 1 bf 183 - 186 -8.255978930756 -1.119517004070 1.413287421611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 60 D 1 bf 187 - 192 -8.255978930756 -1.119517004070 1.413287421611 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -7.904279476090 -1.539886470210 -2.664769979664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 -7.904279476090 -1.539886470210 -2.664769979664 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 -7.718552792958 -3.066868205432 1.856260924659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 -7.718552792958 -3.066868205432 1.856260924659 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -10.323443778229 -1.001989205988 1.385470349482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -10.323443778229 -1.001989205988 1.385470349482 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 67 S 3 bf 199 - 199 -7.555997356203 0.126431548028 2.906334259515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 68 S 1 bf 200 - 200 -7.555997356203 0.126431548028 2.906334259515 0.1612777588D+00 0.1000000000D+01 There are 200 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -645.014860678 A.U. after 15 cycles Convg = 0.3005D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 69 IRICut= 69 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 65.47% of shell-pairs survive. There are 69 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 66 vectors were produced by pass 2. 66 vectors were produced by pass 3. 66 vectors were produced by pass 4. 46 vectors were produced by pass 5. 10 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 388 with in-core refinement. Isotropic polarizability for W= 0.000000 90.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21345 -19.21345 -19.15742 -19.15742 -14.42386 Alpha occ. eigenvalues -- -14.42336 -10.35309 -10.35309 -10.25861 -10.25860 Alpha occ. eigenvalues -- -10.19274 -10.19274 -1.13932 -1.12693 -1.05770 Alpha occ. eigenvalues -- -1.04081 -1.03692 -0.81453 -0.78451 -0.75572 Alpha occ. eigenvalues -- -0.67650 -0.65652 -0.59850 -0.56459 -0.55481 Alpha occ. eigenvalues -- -0.51330 -0.50218 -0.49421 -0.47719 -0.47147 Alpha occ. eigenvalues -- -0.46017 -0.44729 -0.42261 -0.41821 -0.40809 Alpha occ. eigenvalues -- -0.39725 -0.38835 -0.38569 -0.38516 -0.35942 Alpha occ. eigenvalues -- -0.35808 -0.32195 -0.31809 -0.31325 -0.30386 Alpha occ. eigenvalues -- -0.25326 Alpha virt. eigenvalues -- -0.08517 0.00747 0.00786 0.09914 0.10015 Alpha virt. eigenvalues -- 0.11015 0.11293 0.13430 0.13433 0.14753 Alpha virt. eigenvalues -- 0.14765 0.16367 0.16409 0.17929 0.17947 Alpha virt. eigenvalues -- 0.20656 0.21191 0.22841 0.23272 0.29087 Alpha virt. eigenvalues -- 0.32716 0.35009 0.36456 0.41409 0.47857 Alpha virt. eigenvalues -- 0.48140 0.49666 0.50413 0.53165 0.53190 Alpha virt. eigenvalues -- 0.54752 0.54803 0.55919 0.56110 0.56872 Alpha virt. eigenvalues -- 0.62181 0.63985 0.64145 0.64253 0.64324 Alpha virt. eigenvalues -- 0.66108 0.66330 0.73753 0.74447 0.74927 Alpha virt. eigenvalues -- 0.76709 0.77635 0.80479 0.82027 0.83636 Alpha virt. eigenvalues -- 0.83834 0.85543 0.86994 0.87792 0.88239 Alpha virt. eigenvalues -- 0.89606 0.89697 0.91134 0.91759 0.95150 Alpha virt. eigenvalues -- 0.95349 0.96029 0.98177 0.99286 1.03749 Alpha virt. eigenvalues -- 1.05249 1.05980 1.08774 1.09942 1.11210 Alpha virt. eigenvalues -- 1.12213 1.15561 1.17259 1.19911 1.30324 Alpha virt. eigenvalues -- 1.35506 1.36903 1.40042 1.43924 1.44199 Alpha virt. eigenvalues -- 1.44997 1.47158 1.49846 1.50770 1.53299 Alpha virt. eigenvalues -- 1.60667 1.63629 1.63933 1.66554 1.70629 Alpha virt. eigenvalues -- 1.71529 1.73401 1.76373 1.76507 1.80444 Alpha virt. eigenvalues -- 1.81541 1.83765 1.86148 1.87870 1.88272 Alpha virt. eigenvalues -- 1.90122 1.90436 1.94234 1.95087 1.95613 Alpha virt. eigenvalues -- 1.97535 2.01635 2.03187 2.03592 2.05835 Alpha virt. eigenvalues -- 2.09385 2.14867 2.15425 2.18990 2.19127 Alpha virt. eigenvalues -- 2.25660 2.26262 2.30259 2.31224 2.34702 Alpha virt. eigenvalues -- 2.37185 2.38533 2.41243 2.41571 2.44432 Alpha virt. eigenvalues -- 2.54163 2.54646 2.58002 2.61244 2.64084 Alpha virt. eigenvalues -- 2.71051 2.72037 2.74972 2.78527 2.87353 Alpha virt. eigenvalues -- 2.91933 2.93851 2.96251 3.01660 3.07861 Alpha virt. eigenvalues -- 3.10696 3.18480 3.71277 3.80858 4.00594 Alpha virt. eigenvalues -- 4.04117 4.12162 4.16745 4.23213 4.23742 Alpha virt. eigenvalues -- 4.30080 4.40560 4.43419 4.49731 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21345 -19.21345 -19.15742 -19.15742 -14.42386 1 1 O 1S 0.90751 -0.40224 0.00011 0.00008 0.00000 2 2S 0.02346 -0.01042 0.00016 0.00005 0.00002 3 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.212922 0.284935 -0.095541 0.005962 -0.000204 0.000000 2 C 0.284935 4.239443 0.240020 -0.052706 0.002922 -0.000204 3 N -0.095541 0.240020 6.916122 0.258841 -0.052708 0.005963 4 N 0.005962 -0.052706 0.258841 6.916123 0.240021 -0.095543 5 C -0.000204 0.002922 -0.052708 0.240021 4.239444 0.284933 6 O 0.000000 -0.000204 0.005963 -0.095543 0.284933 8.212923 7 O 0.000010 -0.000268 -0.000428 -0.067244 0.564632 -0.072664 8 O -0.072664 0.564631 -0.067244 -0.000428 -0.000268 0.000010 9 C 0.196532 -0.017816 0.004913 -0.000450 0.000011 0.000000 10 H -0.034464 0.004326 -0.000108 -0.000001 0.000000 0.000000 11 C -0.037916 -0.005072 -0.000379 0.000059 -0.000002 0.000000 12 H -0.032470 -0.006810 0.000204 -0.000010 0.000001 0.000000 13 H 0.000262 0.000082 -0.000017 0.000014 0.000000 0.000000 14 H -0.003630 0.003483 -0.000010 0.000009 0.000000 0.000000 15 H 0.002897 0.000082 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000011 -0.000450 0.004913 -0.017816 0.196532 17 H 0.000000 0.000001 -0.000010 0.000205 -0.006810 -0.032470 18 C 0.000000 -0.000002 0.000059 -0.000379 -0.005071 -0.037917 19 H 0.000000 0.000000 -0.000001 -0.000108 0.004326 -0.034464 20 H 0.000000 0.000000 0.000014 -0.000017 0.000082 0.000262 21 H 0.000000 0.000000 0.000000 0.000003 0.000082 0.002897 22 H 0.000000 0.000000 0.000009 -0.000010 0.003483 -0.003630 7 8 9 10 11 12 1 O 0.000010 -0.072664 0.196532 -0.034464 -0.037916 -0.032470 2 C -0.000268 0.564631 -0.017816 0.004326 -0.005072 -0.006810 3 N -0.000428 -0.067244 0.004913 -0.000108 -0.000379 0.000204 4 N -0.067244 -0.000428 -0.000450 -0.000001 0.000059 -0.000010 5 C 0.564632 -0.000268 0.000011 0.000000 -0.000002 0.000001 6 O -0.072664 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 8.003890 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.003890 -0.001618 0.000395 -0.003275 0.014290 9 C 0.000000 -0.001618 4.837944 0.383147 0.371527 0.368419 10 H 0.000000 0.000395 0.383147 0.557602 -0.041741 -0.034668 11 C 0.000000 -0.003275 0.371527 -0.041741 5.105279 -0.040264 12 H 0.000000 0.014290 0.368419 -0.034668 -0.040264 0.553093 13 H 0.000000 0.000072 -0.032957 -0.004735 0.376659 0.004736 14 H 0.000000 0.004236 -0.029903 0.004413 0.378232 -0.005241 15 H 0.000000 0.000001 -0.026259 -0.000649 0.360224 0.000356 16 C -0.001619 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014290 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003275 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000395 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000072 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004235 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000262 -0.003630 0.002897 0.000000 0.000000 0.000000 2 C 0.000082 0.003483 0.000082 0.000011 0.000001 -0.000002 3 N -0.000017 -0.000010 0.000003 -0.000450 -0.000010 0.000059 4 N 0.000014 0.000009 0.000000 0.004913 0.000205 -0.000379 5 C 0.000000 0.000000 0.000000 -0.017816 -0.006810 -0.005071 6 O 0.000000 0.000000 0.000000 0.196532 -0.032470 -0.037917 7 O 0.000000 0.000000 0.000000 -0.001619 0.014290 -0.003275 8 O 0.000072 0.004236 0.000001 0.000000 0.000000 0.000000 9 C -0.032957 -0.029903 -0.026259 0.000000 0.000000 0.000000 10 H -0.004735 0.004413 -0.000649 0.000000 0.000000 0.000000 11 C 0.376659 0.378232 0.360224 0.000000 0.000000 0.000000 12 H 0.004736 -0.005241 0.000356 0.000000 0.000000 0.000000 13 H 0.541631 -0.028704 -0.026222 0.000000 0.000000 0.000000 14 H -0.028704 0.522009 -0.025578 0.000000 0.000000 0.000000 15 H -0.026222 -0.025578 0.558058 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.837946 0.368418 0.371527 17 H 0.000000 0.000000 0.000000 0.368418 0.553092 -0.040263 18 C 0.000000 0.000000 0.000000 0.371527 -0.040263 5.105277 19 H 0.000000 0.000000 0.000000 0.383147 -0.034668 -0.041741 20 H 0.000000 0.000000 0.000000 -0.032957 0.004735 0.376660 21 H 0.000000 0.000000 0.000000 -0.026259 0.000356 0.360224 22 H 0.000000 0.000000 0.000000 -0.029903 -0.005241 0.378232 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N -0.000001 0.000014 0.000000 0.000009 4 N -0.000108 -0.000017 0.000003 -0.000010 5 C 0.004326 0.000082 0.000082 0.003483 6 O -0.034464 0.000262 0.002897 -0.003630 7 O 0.000395 0.000072 0.000001 0.004235 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.383147 -0.032957 -0.026259 -0.029903 17 H -0.034668 0.004735 0.000356 -0.005241 18 C -0.041741 0.376660 0.360224 0.378232 19 H 0.557603 -0.004735 -0.000650 0.004413 20 H -0.004735 0.541630 -0.026222 -0.028704 21 H -0.000650 -0.026222 0.558058 -0.025578 22 H 0.004413 -0.028704 -0.025578 0.522012 Mulliken atomic charges: 1 1 O -0.426630 2 C 0.742941 3 N -0.209254 4 N -0.209256 5 C 0.742941 6 O -0.426629 7 O -0.442030 8 O -0.442028 9 C -0.053489 10 H 0.166482 11 C -0.463333 12 H 0.178364 13 H 0.169177 14 H 0.180683 15 H 0.157088 16 C -0.053490 17 H 0.178365 18 C -0.463332 19 H 0.166482 20 H 0.169178 21 H 0.157088 22 H 0.180681 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.426630 2 C 0.742941 3 N -0.209254 4 N -0.209256 5 C 0.742941 6 O -0.426629 7 O -0.442030 8 O -0.442028 9 C 0.291358 10 H 0.000000 11 C 0.043615 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.291358 17 H 0.000000 18 C 0.043615 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.925341 2 C 1.363828 3 N -0.229512 4 N -0.229508 5 C 1.363821 6 O -0.925335 7 O -0.742039 8 O -0.742041 9 C 0.582862 10 H -0.038882 11 C -0.005528 12 H -0.017138 13 H 0.002681 14 H 0.015818 15 H -0.006748 16 C 0.582858 17 H -0.017135 18 C -0.005527 19 H -0.038883 20 H 0.002682 21 H -0.006749 22 H 0.015816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.925341 2 C 1.363828 3 N -0.229512 4 N -0.229508 5 C 1.363821 6 O -0.925335 7 O -0.742039 8 O -0.742041 9 C 0.526843 10 H 0.000000 11 C 0.006222 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.526840 17 H 0.000000 18 C 0.006222 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4708 YY= -77.9166 ZZ= -68.2438 XY= 7.6979 XZ= 4.3955 YZ= -2.1753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7396 YY= -14.7062 ZZ= -5.0334 XY= 7.6979 XZ= 4.3955 YZ= -2.1753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0010 ZZZ= -0.0002 XYY= 0.0007 XXY= -0.0010 XXZ= 0.0013 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.9842 YYYY= -385.5605 ZZZZ= -216.1344 XXXY= 50.2018 XXXZ= 72.0124 YYYX= 22.6994 YYYZ= -3.6365 ZZZX= 16.7278 ZZZY= 8.3200 XXYY= -701.7082 XXZZ= -628.8705 YYZZ= -94.0537 XXYZ= -7.0138 YYXZ= 14.7104 ZZXY= -5.9739 N-N= 7.001356534385D+02 E-N=-2.907720358989D+03 KE= 6.392678150732D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21345 29.02453 2 (A)--O -19.21345 29.02473 3 (A)--O -19.15742 29.02593 4 (A)--O -19.15742 29.02763 5 (A)--O -14.42386 21.95947 6 (A)--O -14.42336 21.96569 7 (A)--O -10.35309 15.88608 8 (A)--O -10.35309 15.88597 9 (A)--O -10.25861 15.88750 10 (A)--O -10.25860 15.88740 11 (A)--O -10.19274 15.88148 12 (A)--O -10.19274 15.88148 13 (A)--O -1.13932 2.35000 14 (A)--O -1.12693 2.48177 15 (A)--O -1.05770 2.38995 16 (A)--O -1.04081 2.79977 17 (A)--O -1.03692 2.76036 18 (A)--O -0.81453 1.79425 19 (A)--O -0.78451 1.56395 20 (A)--O -0.75572 1.74243 21 (A)--O -0.67650 1.72366 22 (A)--O -0.65652 1.65014 23 (A)--O -0.59850 1.79400 24 (A)--O -0.56459 1.74572 25 (A)--O -0.55481 1.71804 26 (A)--O -0.51330 1.62648 27 (A)--O -0.50218 1.80374 28 (A)--O -0.49421 2.00393 29 (A)--O -0.47719 1.53794 30 (A)--O -0.47147 1.81519 31 (A)--O -0.46017 1.76494 32 (A)--O -0.44729 1.52210 33 (A)--O -0.42261 1.49491 34 (A)--O -0.41821 1.57847 35 (A)--O -0.40809 1.74178 36 (A)--O -0.39725 1.27065 37 (A)--O -0.38835 1.65252 38 (A)--O -0.38569 1.61402 39 (A)--O -0.38516 1.71424 40 (A)--O -0.35942 1.52358 41 (A)--O -0.35808 1.51694 42 (A)--O -0.32195 2.27491 43 (A)--O -0.31809 2.28840 44 (A)--O -0.31325 2.34543 45 (A)--O -0.30386 2.46468 46 (A)--O -0.25326 2.22714 47 (A)--V -0.08517 2.20662 48 (A)--V 0.00747 2.24250 49 (A)--V 0.00786 2.40015 50 (A)--V 0.09914 1.05067 51 (A)--V 0.10015 1.08525 52 (A)--V 0.11015 2.06824 53 (A)--V 0.11293 1.96334 54 (A)--V 0.13430 1.07305 55 (A)--V 0.13433 1.02879 56 (A)--V 0.14753 1.35348 57 (A)--V 0.14765 1.35096 58 (A)--V 0.16367 1.16205 59 (A)--V 0.16409 1.12678 60 (A)--V 0.17929 1.00928 61 (A)--V 0.17947 1.01173 62 (A)--V 0.20656 2.07062 63 (A)--V 0.21191 1.79070 64 (A)--V 0.22841 2.07880 65 (A)--V 0.23272 2.00334 66 (A)--V 0.29087 2.59308 67 (A)--V 0.32716 2.68036 68 (A)--V 0.35009 2.76426 69 (A)--V 0.36456 2.02486 70 (A)--V 0.41409 2.22391 71 (A)--V 0.47857 1.83222 72 (A)--V 0.48140 1.86908 73 (A)--V 0.49666 2.06144 74 (A)--V 0.50413 1.91285 75 (A)--V 0.53165 1.82515 76 (A)--V 0.53190 1.83969 77 (A)--V 0.54752 2.09460 78 (A)--V 0.54803 2.13720 79 (A)--V 0.55919 2.28952 80 (A)--V 0.56110 2.20019 81 (A)--V 0.56872 2.69237 82 (A)--V 0.62181 2.61312 83 (A)--V 0.63985 2.25368 84 (A)--V 0.64145 2.64953 85 (A)--V 0.64253 2.45234 86 (A)--V 0.64324 2.62312 87 (A)--V 0.66108 2.90087 88 (A)--V 0.66330 2.87640 89 (A)--V 0.73753 2.45390 90 (A)--V 0.74447 2.61731 91 (A)--V 0.74927 2.47491 92 (A)--V 0.76709 2.47648 93 (A)--V 0.77635 2.51147 94 (A)--V 0.80479 2.45088 95 (A)--V 0.82027 2.68358 96 (A)--V 0.83636 2.61059 97 (A)--V 0.83834 2.47839 98 (A)--V 0.85543 2.57156 99 (A)--V 0.86994 2.61902 100 (A)--V 0.87792 2.59539 101 (A)--V 0.88239 2.59522 102 (A)--V 0.89606 2.71305 103 (A)--V 0.89697 2.73436 104 (A)--V 0.91134 2.61817 105 (A)--V 0.91759 2.62682 106 (A)--V 0.95150 2.74743 107 (A)--V 0.95349 2.71385 108 (A)--V 0.96029 2.99237 109 (A)--V 0.98177 2.51800 110 (A)--V 0.99286 2.52251 111 (A)--V 1.03749 3.14479 112 (A)--V 1.05249 2.94315 113 (A)--V 1.05980 2.49079 114 (A)--V 1.08774 3.01015 115 (A)--V 1.09942 3.27256 116 (A)--V 1.11210 2.58494 117 (A)--V 1.12213 2.85139 118 (A)--V 1.15561 2.41034 119 (A)--V 1.17259 2.65157 120 (A)--V 1.19911 2.93998 121 (A)--V 1.30324 2.73505 122 (A)--V 1.35506 2.62295 123 (A)--V 1.36903 2.64680 124 (A)--V 1.40042 2.83884 125 (A)--V 1.43924 2.86696 126 (A)--V 1.44199 2.74674 127 (A)--V 1.44997 2.72442 128 (A)--V 1.47158 2.72531 129 (A)--V 1.49846 2.89932 130 (A)--V 1.50770 2.76908 131 (A)--V 1.53299 2.83741 132 (A)--V 1.60667 2.78833 133 (A)--V 1.63629 2.90860 134 (A)--V 1.63933 2.83002 135 (A)--V 1.66554 2.89692 136 (A)--V 1.70629 3.01052 137 (A)--V 1.71529 3.15461 138 (A)--V 1.73401 2.99908 139 (A)--V 1.76373 3.06702 140 (A)--V 1.76507 3.08428 141 (A)--V 1.80444 3.55232 142 (A)--V 1.81541 3.03078 143 (A)--V 1.83765 3.01174 144 (A)--V 1.86148 3.24184 145 (A)--V 1.87870 3.63915 146 (A)--V 1.88272 3.27307 147 (A)--V 1.90122 3.25621 148 (A)--V 1.90436 3.22862 149 (A)--V 1.94234 3.35913 150 (A)--V 1.95087 3.40142 151 (A)--V 1.95613 3.33611 152 (A)--V 1.97535 3.45832 153 (A)--V 2.01635 3.65713 154 (A)--V 2.03187 3.57065 155 (A)--V 2.03592 3.42999 156 (A)--V 2.05835 3.45514 157 (A)--V 2.09385 3.59359 158 (A)--V 2.14867 3.51267 159 (A)--V 2.15425 3.64528 160 (A)--V 2.18990 3.63055 161 (A)--V 2.19127 3.64115 162 (A)--V 2.25660 3.77590 163 (A)--V 2.26262 3.73547 164 (A)--V 2.30259 3.76480 165 (A)--V 2.31224 3.75189 166 (A)--V 2.34702 3.78515 167 (A)--V 2.37185 3.72321 168 (A)--V 2.38533 3.75339 169 (A)--V 2.41243 3.82642 170 (A)--V 2.41571 3.86935 171 (A)--V 2.44432 4.01844 172 (A)--V 2.54163 4.15483 173 (A)--V 2.54646 4.22717 174 (A)--V 2.58002 4.45781 175 (A)--V 2.61244 4.30384 176 (A)--V 2.64084 4.41230 177 (A)--V 2.71051 4.14027 178 (A)--V 2.72037 4.27165 179 (A)--V 2.74972 4.73035 180 (A)--V 2.78527 4.74405 181 (A)--V 2.87353 4.87899 182 (A)--V 2.91933 4.75294 183 (A)--V 2.93851 4.89029 184 (A)--V 2.96251 4.78919 185 (A)--V 3.01660 4.92133 186 (A)--V 3.07861 5.20353 187 (A)--V 3.10696 5.02673 188 (A)--V 3.18480 5.00324 189 (A)--V 3.71277 9.95554 190 (A)--V 3.80858 10.11339 191 (A)--V 4.00594 10.61072 192 (A)--V 4.04117 10.71750 193 (A)--V 4.12162 10.45960 194 (A)--V 4.16745 10.29520 195 (A)--V 4.23213 10.88842 196 (A)--V 4.23742 10.22076 197 (A)--V 4.30080 10.39693 198 (A)--V 4.40560 10.61813 199 (A)--V 4.43419 10.37087 200 (A)--V 4.49731 11.33633 Total kinetic energy from orbitals= 6.392678150732D+02 Exact polarizability: 126.713 -3.463 79.958 3.426 2.315 65.442 Approx polarizability: 137.823 -14.140 138.445 5.172 9.727 97.684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002263 -0.000004122 0.000012406 2 6 0.000000417 -0.000004141 -0.000019092 3 7 -0.000021882 0.000012643 0.000002288 4 7 0.000020861 -0.000012629 -0.000002008 5 6 -0.000000200 0.000004638 0.000018439 6 8 -0.000001728 0.000004824 -0.000011760 7 8 0.000004339 -0.000002998 -0.000001962 8 8 -0.000003913 0.000002125 0.000001766 9 6 0.000000031 0.000007760 -0.000002597 10 1 -0.000000115 0.000004526 -0.000000368 11 6 -0.000002519 -0.000002762 -0.000003733 12 1 -0.000002229 -0.000000847 -0.000001612 13 1 0.000000502 -0.000003775 0.000000754 14 1 0.000001000 0.000001126 -0.000003006 15 1 0.000002313 -0.000001444 -0.000002316 16 6 -0.000000234 -0.000007664 0.000002493 17 1 0.000002409 0.000000779 0.000001719 18 6 0.000002161 0.000002607 0.000003806 19 1 0.000000282 -0.000004667 0.000000276 20 1 -0.000000353 0.000003746 -0.000000804 21 1 -0.000002342 0.000001504 0.000002452 22 1 -0.000001064 -0.000001229 0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021882 RMS 0.000006403 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000002( 1) -0.000004( 23) 0.000012( 45) 2 C 0.000000( 2) -0.000004( 24) -0.000019( 46) 3 N -0.000022( 3) 0.000013( 25) 0.000002( 47) 4 N 0.000021( 4) -0.000013( 26) -0.000002( 48) 5 C 0.000000( 5) 0.000005( 27) 0.000018( 49) 6 O -0.000002( 6) 0.000005( 28) -0.000012( 50) 7 O 0.000004( 7) -0.000003( 29) -0.000002( 51) 8 O -0.000004( 8) 0.000002( 30) 0.000002( 52) 9 C 0.000000( 9) 0.000008( 31) -0.000003( 53) 10 H 0.000000( 10) 0.000005( 32) 0.000000( 54) 11 C -0.000003( 11) -0.000003( 33) -0.000004( 55) 12 H -0.000002( 12) -0.000001( 34) -0.000002( 56) 13 H 0.000001( 13) -0.000004( 35) 0.000001( 57) 14 H 0.000001( 14) 0.000001( 36) -0.000003( 58) 15 H 0.000002( 15) -0.000001( 37) -0.000002( 59) 16 C 0.000000( 16) -0.000008( 38) 0.000002( 60) 17 H 0.000002( 17) 0.000001( 39) 0.000002( 61) 18 C 0.000002( 18) 0.000003( 40) 0.000004( 62) 19 H 0.000000( 19) -0.000005( 41) 0.000000( 63) 20 H 0.000000( 20) 0.000004( 42) -0.000001( 64) 21 H -0.000002( 21) 0.000002( 43) 0.000002( 65) 22 H -0.000001( 22) -0.000001( 44) 0.000003( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000021882 RMS 0.000006403 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.015086959 A.U. after 10 cycles Convg = 0.6413D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 90.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22048 -19.20648 -19.16246 -19.15241 -14.42401 Alpha occ. eigenvalues -- -14.42322 -10.35777 -10.34840 -10.26981 -10.24741 Alpha occ. eigenvalues -- -10.20600 -10.17951 -1.14158 -1.12485 -1.05803 Alpha occ. eigenvalues -- -1.04401 -1.03328 -0.81631 -0.78514 -0.75363 Alpha occ. eigenvalues -- -0.67989 -0.65332 -0.59889 -0.56841 -0.55034 Alpha occ. eigenvalues -- -0.51413 -0.50660 -0.49034 -0.47854 -0.47481 Alpha occ. eigenvalues -- -0.45591 -0.44774 -0.42672 -0.41681 -0.40809 Alpha occ. eigenvalues -- -0.40059 -0.39234 -0.38345 -0.37591 -0.36869 Alpha occ. eigenvalues -- -0.34817 -0.32699 -0.31740 -0.31053 -0.30213 Alpha occ. eigenvalues -- -0.25314 Alpha virt. eigenvalues -- -0.08518 0.00306 0.01222 0.08627 0.10111 Alpha virt. eigenvalues -- 0.11265 0.12126 0.12309 0.13410 0.14613 Alpha virt. eigenvalues -- 0.15030 0.16079 0.16690 0.17783 0.19185 Alpha virt. eigenvalues -- 0.19963 0.21714 0.22272 0.24027 0.29036 Alpha virt. eigenvalues -- 0.32769 0.34969 0.36467 0.41441 0.46948 Alpha virt. eigenvalues -- 0.49015 0.49057 0.50982 0.51974 0.54068 Alpha virt. eigenvalues -- 0.54386 0.54824 0.55625 0.56870 0.57074 Alpha virt. eigenvalues -- 0.61956 0.63331 0.64111 0.64140 0.65199 Alpha virt. eigenvalues -- 0.65593 0.67018 0.73607 0.74271 0.75086 Alpha virt. eigenvalues -- 0.76729 0.77622 0.80435 0.81773 0.83598 Alpha virt. eigenvalues -- 0.83958 0.85698 0.86306 0.87452 0.88730 Alpha virt. eigenvalues -- 0.89329 0.90283 0.91116 0.92091 0.94082 Alpha virt. eigenvalues -- 0.95885 0.96647 0.97943 0.99513 1.03675 Alpha virt. eigenvalues -- 1.05054 1.06145 1.08731 1.10042 1.10945 Alpha virt. eigenvalues -- 1.12494 1.15454 1.17445 1.19923 1.30314 Alpha virt. eigenvalues -- 1.35303 1.37032 1.40049 1.43419 1.44630 Alpha virt. eigenvalues -- 1.45004 1.47085 1.49995 1.50756 1.53347 Alpha virt. eigenvalues -- 1.60630 1.63559 1.63897 1.66649 1.70624 Alpha virt. eigenvalues -- 1.71531 1.73412 1.75692 1.77160 1.80457 Alpha virt. eigenvalues -- 1.81544 1.83757 1.86011 1.87692 1.88511 Alpha virt. eigenvalues -- 1.89596 1.90978 1.93821 1.95509 1.95658 Alpha virt. eigenvalues -- 1.97586 2.01237 2.03421 2.03601 2.05955 Alpha virt. eigenvalues -- 2.09384 2.14651 2.15658 2.17958 2.20175 Alpha virt. eigenvalues -- 2.25440 2.26448 2.29561 2.31908 2.34680 Alpha virt. eigenvalues -- 2.36808 2.38799 2.41228 2.41790 2.44441 Alpha virt. eigenvalues -- 2.53577 2.55137 2.58053 2.61093 2.64263 Alpha virt. eigenvalues -- 2.70800 2.72306 2.74897 2.78600 2.87351 Alpha virt. eigenvalues -- 2.91827 2.93917 2.96289 3.01638 3.07869 Alpha virt. eigenvalues -- 3.10699 3.18506 3.71270 3.80858 4.00545 Alpha virt. eigenvalues -- 4.04140 4.12004 4.16838 4.23157 4.23857 Alpha virt. eigenvalues -- 4.30076 4.40324 4.43630 4.49792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.212278 0.281776 -0.095054 0.005907 -0.000201 0.000000 2 C 0.281776 4.241040 0.242453 -0.052999 0.002920 -0.000207 3 N -0.095054 0.242453 6.911123 0.258766 -0.052429 0.006020 4 N 0.005907 -0.052999 0.258766 6.921366 0.237453 -0.096010 5 C -0.000201 0.002920 -0.052429 0.237453 4.238356 0.287986 6 O 0.000000 -0.000207 0.006020 -0.096010 0.287986 8.213717 7 O 0.000010 -0.000270 -0.000454 -0.066716 0.564845 -0.072733 8 O -0.072600 0.564255 -0.067755 -0.000403 -0.000266 0.000011 9 C 0.199205 -0.017455 0.005070 -0.000473 0.000011 0.000000 10 H -0.034726 0.004371 -0.000104 0.000000 0.000000 0.000000 11 C -0.037936 -0.005241 -0.000382 0.000062 -0.000002 0.000000 12 H -0.032588 -0.006860 0.000206 -0.000012 0.000001 0.000000 13 H 0.000332 0.000078 -0.000017 0.000014 0.000000 0.000000 14 H -0.003661 0.003434 -0.000007 0.000010 0.000000 0.000000 15 H 0.002969 0.000088 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000010 -0.000428 0.004756 -0.018160 0.193642 17 H 0.000000 0.000001 -0.000008 0.000203 -0.006755 -0.032358 18 C 0.000000 -0.000002 0.000057 -0.000376 -0.004897 -0.037890 19 H 0.000000 0.000000 -0.000001 -0.000112 0.004281 -0.034198 20 H 0.000000 0.000000 0.000014 -0.000016 0.000087 0.000194 21 H 0.000000 0.000000 0.000000 0.000002 0.000075 0.002825 22 H 0.000000 0.000000 0.000009 -0.000014 0.003538 -0.003602 7 8 9 10 11 12 1 O 0.000010 -0.072600 0.199205 -0.034726 -0.037936 -0.032588 2 C -0.000270 0.564255 -0.017455 0.004371 -0.005241 -0.006860 3 N -0.000454 -0.067755 0.005070 -0.000104 -0.000382 0.000206 4 N -0.066716 -0.000403 -0.000473 0.000000 0.000062 -0.000012 5 C 0.564845 -0.000266 0.000011 0.000000 -0.000002 0.000001 6 O -0.072733 0.000011 0.000000 0.000000 0.000000 0.000000 7 O 8.000754 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.007103 -0.001507 0.000405 -0.003360 0.014835 9 C 0.000000 -0.001507 4.832428 0.382786 0.371039 0.367379 10 H 0.000000 0.000405 0.382786 0.563862 -0.042541 -0.035167 11 C 0.000000 -0.003360 0.371039 -0.042541 5.109320 -0.040830 12 H 0.000000 0.014835 0.367379 -0.035167 -0.040830 0.558167 13 H 0.000000 0.000075 -0.032648 -0.004731 0.376880 0.004758 14 H 0.000000 0.004442 -0.029396 0.004434 0.378373 -0.005224 15 H 0.000000 0.000002 -0.026634 -0.000590 0.357060 0.000434 16 C -0.001730 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.013764 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003192 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000386 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000070 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004032 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000332 -0.003661 0.002969 0.000000 0.000000 0.000000 2 C 0.000078 0.003434 0.000088 0.000010 0.000001 -0.000002 3 N -0.000017 -0.000007 0.000003 -0.000428 -0.000008 0.000057 4 N 0.000014 0.000010 0.000000 0.004756 0.000203 -0.000376 5 C 0.000000 0.000000 0.000000 -0.018160 -0.006755 -0.004897 6 O 0.000000 0.000000 0.000000 0.193642 -0.032358 -0.037890 7 O 0.000000 0.000000 0.000000 -0.001730 0.013764 -0.003192 8 O 0.000075 0.004442 0.000002 0.000000 0.000000 0.000000 9 C -0.032648 -0.029396 -0.026634 0.000000 0.000000 0.000000 10 H -0.004731 0.004434 -0.000590 0.000000 0.000000 0.000000 11 C 0.376880 0.378373 0.357060 0.000000 0.000000 0.000000 12 H 0.004758 -0.005224 0.000434 0.000000 0.000000 0.000000 13 H 0.540069 -0.028216 -0.026994 0.000000 0.000000 0.000000 14 H -0.028216 0.519288 -0.026236 0.000000 0.000000 0.000000 15 H -0.026994 -0.026236 0.573663 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.844030 0.369373 0.371871 17 H 0.000000 0.000000 0.000000 0.369373 0.548120 -0.039711 18 C 0.000000 0.000000 0.000000 0.371871 -0.039711 5.101722 19 H 0.000000 0.000000 0.000000 0.383441 -0.034175 -0.040958 20 H 0.000000 0.000000 0.000000 -0.033270 0.004715 0.376438 21 H 0.000000 0.000000 0.000000 -0.025874 0.000284 0.363045 22 H 0.000000 0.000000 0.000000 -0.030411 -0.005259 0.378063 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N -0.000001 0.000014 0.000000 0.000009 4 N -0.000112 -0.000016 0.000002 -0.000014 5 C 0.004281 0.000087 0.000075 0.003538 6 O -0.034198 0.000194 0.002825 -0.003602 7 O 0.000386 0.000070 0.000000 0.004032 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.383441 -0.033270 -0.025874 -0.030411 17 H -0.034175 0.004715 0.000284 -0.005259 18 C -0.040958 0.376438 0.363045 0.378063 19 H 0.551437 -0.004742 -0.000704 0.004393 20 H -0.004742 0.543184 -0.025457 -0.029195 21 H -0.000704 -0.025457 0.542878 -0.024922 22 H 0.004393 -0.029195 -0.024922 0.524750 Mulliken atomic charges: 1 1 O -0.425710 2 C 0.742608 3 N -0.207081 4 N -0.211407 5 C 0.743154 6 O -0.427396 7 O -0.438764 8 O -0.445235 9 C -0.049804 10 H 0.162001 11 C -0.462441 12 H 0.174903 13 H 0.170399 14 H 0.182759 15 H 0.146235 16 C -0.057249 17 H 0.181807 18 C -0.464170 19 H 0.170951 20 H 0.167977 21 H 0.167848 22 H 0.178617 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.425710 2 C 0.742608 3 N -0.207081 4 N -0.211407 5 C 0.743154 6 O -0.427396 7 O -0.438764 8 O -0.445235 9 C 0.287100 10 H 0.000000 11 C 0.036951 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.295509 17 H 0.000000 18 C 0.050272 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.923237 2 C 1.372854 3 N -0.244735 4 N -0.213911 5 C 1.354137 6 O -0.926851 7 O -0.735539 8 O -0.748471 9 C 0.579309 10 H -0.043279 11 C -0.002668 12 H -0.019361 13 H 0.002897 14 H 0.017335 15 H -0.017319 16 C 0.585975 17 H -0.014808 18 C -0.008452 19 H -0.034494 20 H 0.002524 21 H 0.003749 22 H 0.014345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.923237 2 C 1.372854 3 N -0.244735 4 N -0.213911 5 C 1.354137 6 O -0.926851 7 O -0.735539 8 O -0.748471 9 C 0.516669 10 H 0.000000 11 C 0.000245 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.536674 17 H 0.000000 18 C 0.012166 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6087 Y= 0.0166 Z= -0.0163 Tot= 0.6092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4770 YY= -77.9165 ZZ= -68.2440 XY= 7.6979 XZ= 4.3951 YZ= -2.1751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7355 YY= -14.7040 ZZ= -5.0315 XY= 7.6979 XZ= 4.3951 YZ= -2.1751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0203 YYY= 0.1648 ZZZ= -0.0925 XYY= -0.7494 XXY= -0.7838 XXZ= 0.2791 XZZ= -0.7152 YZZ= -0.0663 YYZ= -0.0266 XYZ= 0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3107.3410 YYYY= -385.5600 ZZZZ= -216.1363 XXXY= 50.1868 XXXZ= 72.0208 YYYX= 22.6983 YYYZ= -3.6358 ZZZX= 16.7267 ZZZY= 8.3198 XXYY= -701.7155 XXZZ= -628.8828 YYZZ= -94.0544 XXYZ= -7.0129 YYXZ= 14.7083 ZZXY= -5.9741 N-N= 7.001356534385D+02 E-N=-2.907720115623D+03 KE= 6.392679331959D+02 Exact polarizability: 126.804 -3.468 79.962 3.426 2.316 65.443 Approx polarizability: 137.938 -14.157 138.473 5.171 9.732 97.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003146289 0.001089961 0.000503652 2 6 -0.003938532 -0.001014391 -0.000580278 3 7 0.000872486 -0.000052342 -0.000007736 4 7 0.000816698 -0.000037484 -0.000062658 5 6 -0.003914382 -0.001014108 -0.000615040 6 8 0.003157458 0.001069062 0.000529349 7 8 0.001719135 -0.000013962 0.000060569 8 8 0.001740208 -0.000035326 0.000056472 9 6 -0.002040519 0.000014499 0.000141029 10 1 0.000113981 0.000104258 0.000058334 11 6 0.000079707 0.000006060 -0.000061176 12 1 0.000039056 -0.000123619 -0.000068466 13 1 -0.000129751 -0.000057465 -0.000033321 14 1 -0.000146355 0.000059516 0.000079714 15 1 0.000311467 -0.000006237 -0.000042949 16 6 -0.002062153 0.000014660 0.000121678 17 1 0.000031571 -0.000114514 -0.000069920 18 6 0.000101510 0.000003853 -0.000061065 19 1 0.000112462 0.000094633 0.000049392 20 1 -0.000136876 -0.000056686 -0.000029605 21 1 0.000267987 0.000001743 -0.000042587 22 1 -0.000141447 0.000067888 0.000074611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938532 RMS 0.001048911 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.015086979 A.U. after 10 cycles Convg = 0.6414D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 90.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22048 -19.20648 -19.16246 -19.15241 -14.42401 Alpha occ. eigenvalues -- -14.42322 -10.35777 -10.34840 -10.26981 -10.24741 Alpha occ. eigenvalues -- -10.20600 -10.17951 -1.14158 -1.12485 -1.05803 Alpha occ. eigenvalues -- -1.04401 -1.03328 -0.81631 -0.78515 -0.75363 Alpha occ. eigenvalues -- -0.67989 -0.65332 -0.59889 -0.56842 -0.55034 Alpha occ. eigenvalues -- -0.51413 -0.50660 -0.49034 -0.47854 -0.47481 Alpha occ. eigenvalues -- -0.45591 -0.44774 -0.42672 -0.41681 -0.40809 Alpha occ. eigenvalues -- -0.40058 -0.39234 -0.38345 -0.37591 -0.36869 Alpha occ. eigenvalues -- -0.34817 -0.32699 -0.31740 -0.31053 -0.30213 Alpha occ. eigenvalues -- -0.25314 Alpha virt. eigenvalues -- -0.08518 0.00306 0.01222 0.08627 0.10111 Alpha virt. eigenvalues -- 0.11265 0.12126 0.12309 0.13410 0.14613 Alpha virt. eigenvalues -- 0.15030 0.16079 0.16690 0.17783 0.19185 Alpha virt. eigenvalues -- 0.19963 0.21714 0.22272 0.24027 0.29036 Alpha virt. eigenvalues -- 0.32769 0.34969 0.36468 0.41441 0.46948 Alpha virt. eigenvalues -- 0.49015 0.49057 0.50982 0.51975 0.54068 Alpha virt. eigenvalues -- 0.54386 0.54824 0.55625 0.56870 0.57074 Alpha virt. eigenvalues -- 0.61956 0.63331 0.64111 0.64140 0.65199 Alpha virt. eigenvalues -- 0.65593 0.67018 0.73607 0.74271 0.75086 Alpha virt. eigenvalues -- 0.76729 0.77622 0.80435 0.81773 0.83598 Alpha virt. eigenvalues -- 0.83958 0.85697 0.86306 0.87452 0.88730 Alpha virt. eigenvalues -- 0.89329 0.90283 0.91116 0.92091 0.94082 Alpha virt. eigenvalues -- 0.95885 0.96647 0.97943 0.99513 1.03675 Alpha virt. eigenvalues -- 1.05054 1.06145 1.08731 1.10043 1.10945 Alpha virt. eigenvalues -- 1.12494 1.15454 1.17446 1.19923 1.30314 Alpha virt. eigenvalues -- 1.35303 1.37032 1.40049 1.43419 1.44631 Alpha virt. eigenvalues -- 1.45004 1.47085 1.49995 1.50756 1.53347 Alpha virt. eigenvalues -- 1.60630 1.63559 1.63897 1.66649 1.70624 Alpha virt. eigenvalues -- 1.71531 1.73412 1.75692 1.77160 1.80457 Alpha virt. eigenvalues -- 1.81544 1.83757 1.86011 1.87692 1.88510 Alpha virt. eigenvalues -- 1.89596 1.90978 1.93821 1.95509 1.95658 Alpha virt. eigenvalues -- 1.97586 2.01237 2.03421 2.03601 2.05955 Alpha virt. eigenvalues -- 2.09384 2.14651 2.15658 2.17958 2.20175 Alpha virt. eigenvalues -- 2.25440 2.26448 2.29561 2.31908 2.34680 Alpha virt. eigenvalues -- 2.36808 2.38799 2.41228 2.41789 2.44441 Alpha virt. eigenvalues -- 2.53577 2.55137 2.58053 2.61093 2.64264 Alpha virt. eigenvalues -- 2.70799 2.72307 2.74897 2.78600 2.87351 Alpha virt. eigenvalues -- 2.91826 2.93917 2.96289 3.01638 3.07869 Alpha virt. eigenvalues -- 3.10699 3.18506 3.71270 3.80858 4.00545 Alpha virt. eigenvalues -- 4.04140 4.12004 4.16838 4.23157 4.23857 Alpha virt. eigenvalues -- 4.30076 4.40323 4.43630 4.49791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.213716 0.287988 -0.096009 0.006019 -0.000207 0.000000 2 C 0.287988 4.238356 0.237452 -0.052427 0.002920 -0.000201 3 N -0.096009 0.237452 6.921364 0.258766 -0.053001 0.005908 4 N 0.006019 -0.052427 0.258766 6.911124 0.242454 -0.095055 5 C -0.000207 0.002920 -0.053001 0.242454 4.241041 0.281774 6 O 0.000000 -0.000201 0.005908 -0.095055 0.281774 8.212279 7 O 0.000010 -0.000266 -0.000403 -0.067755 0.564256 -0.072600 8 O -0.072733 0.564844 -0.066716 -0.000454 -0.000270 0.000010 9 C 0.193641 -0.018160 0.004756 -0.000428 0.000010 0.000000 10 H -0.034198 0.004282 -0.000112 -0.000001 0.000000 0.000000 11 C -0.037890 -0.004897 -0.000376 0.000057 -0.000002 0.000000 12 H -0.032358 -0.006754 0.000203 -0.000008 0.000001 0.000000 13 H 0.000194 0.000087 -0.000016 0.000014 0.000000 0.000000 14 H -0.003602 0.003539 -0.000014 0.000009 0.000000 0.000000 15 H 0.002825 0.000075 0.000002 0.000000 0.000000 0.000000 16 C 0.000000 0.000011 -0.000473 0.005070 -0.017455 0.199205 17 H 0.000000 0.000001 -0.000012 0.000206 -0.006860 -0.032588 18 C 0.000000 -0.000002 0.000062 -0.000382 -0.005241 -0.037937 19 H 0.000000 0.000000 0.000000 -0.000104 0.004371 -0.034727 20 H 0.000000 0.000000 0.000014 -0.000017 0.000078 0.000332 21 H 0.000000 0.000000 0.000000 0.000003 0.000088 0.002969 22 H 0.000000 0.000000 0.000010 -0.000007 0.003434 -0.003660 7 8 9 10 11 12 1 O 0.000010 -0.072733 0.193641 -0.034198 -0.037890 -0.032358 2 C -0.000266 0.564844 -0.018160 0.004282 -0.004897 -0.006754 3 N -0.000403 -0.066716 0.004756 -0.000112 -0.000376 0.000203 4 N -0.067755 -0.000454 -0.000428 -0.000001 0.000057 -0.000008 5 C 0.564256 -0.000270 0.000010 0.000000 -0.000002 0.000001 6 O -0.072600 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 8.007103 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.000754 -0.001730 0.000386 -0.003193 0.013763 9 C 0.000000 -0.001730 4.844028 0.383441 0.371871 0.369373 10 H 0.000000 0.000386 0.383441 0.551436 -0.040958 -0.034175 11 C 0.000000 -0.003193 0.371871 -0.040958 5.101724 -0.039712 12 H 0.000000 0.013763 0.369373 -0.034175 -0.039712 0.548121 13 H 0.000000 0.000070 -0.033270 -0.004742 0.376438 0.004715 14 H 0.000000 0.004033 -0.030411 0.004393 0.378063 -0.005259 15 H 0.000000 0.000000 -0.025874 -0.000704 0.363045 0.000283 16 C -0.001508 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014835 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003360 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000405 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000075 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004441 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000194 -0.003602 0.002825 0.000000 0.000000 0.000000 2 C 0.000087 0.003539 0.000075 0.000011 0.000001 -0.000002 3 N -0.000016 -0.000014 0.000002 -0.000473 -0.000012 0.000062 4 N 0.000014 0.000009 0.000000 0.005070 0.000206 -0.000382 5 C 0.000000 0.000000 0.000000 -0.017455 -0.006860 -0.005241 6 O 0.000000 0.000000 0.000000 0.199205 -0.032588 -0.037937 7 O 0.000000 0.000000 0.000000 -0.001508 0.014835 -0.003360 8 O 0.000070 0.004033 0.000000 0.000000 0.000000 0.000000 9 C -0.033270 -0.030411 -0.025874 0.000000 0.000000 0.000000 10 H -0.004742 0.004393 -0.000704 0.000000 0.000000 0.000000 11 C 0.376438 0.378063 0.363045 0.000000 0.000000 0.000000 12 H 0.004715 -0.005259 0.000283 0.000000 0.000000 0.000000 13 H 0.543185 -0.029195 -0.025457 0.000000 0.000000 0.000000 14 H -0.029195 0.524747 -0.024922 0.000000 0.000000 0.000000 15 H -0.025457 -0.024922 0.542878 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.832430 0.367378 0.371039 17 H 0.000000 0.000000 0.000000 0.367378 0.558166 -0.040829 18 C 0.000000 0.000000 0.000000 0.371039 -0.040829 5.109318 19 H 0.000000 0.000000 0.000000 0.382786 -0.035167 -0.042541 20 H 0.000000 0.000000 0.000000 -0.032648 0.004758 0.376880 21 H 0.000000 0.000000 0.000000 -0.026634 0.000434 0.357060 22 H 0.000000 0.000000 0.000000 -0.029396 -0.005224 0.378373 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000014 0.000000 0.000010 4 N -0.000104 -0.000017 0.000003 -0.000007 5 C 0.004371 0.000078 0.000088 0.003434 6 O -0.034727 0.000332 0.002969 -0.003660 7 O 0.000405 0.000075 0.000002 0.004441 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.382786 -0.032648 -0.026634 -0.029396 17 H -0.035167 0.004758 0.000434 -0.005224 18 C -0.042541 0.376880 0.357060 0.378373 19 H 0.563862 -0.004730 -0.000590 0.004434 20 H -0.004730 0.540068 -0.026993 -0.028216 21 H -0.000590 -0.026993 0.573663 -0.026236 22 H 0.004434 -0.028216 -0.026236 0.519291 Mulliken atomic charges: 1 1 O -0.427397 2 C 0.743153 3 N -0.211405 4 N -0.207084 5 C 0.742609 6 O -0.425709 7 O -0.445237 8 O -0.438763 9 C -0.057248 10 H 0.170951 11 C -0.464171 12 H 0.181807 13 H 0.167977 14 H 0.178619 15 H 0.167848 16 C -0.049805 17 H 0.174904 18 C -0.462441 19 H 0.162001 20 H 0.170400 21 H 0.146235 22 H 0.182757 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.427397 2 C 0.743153 3 N -0.211405 4 N -0.207084 5 C 0.742609 6 O -0.425709 7 O -0.445237 8 O -0.438763 9 C 0.295510 10 H 0.000000 11 C 0.050272 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.287100 17 H 0.000000 18 C 0.036951 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.926857 2 C 1.354144 3 N -0.213915 4 N -0.244732 5 C 1.372847 6 O -0.923232 7 O -0.748470 8 O -0.735541 9 C 0.585981 10 H -0.034493 11 C -0.008453 12 H -0.014811 13 H 0.002524 14 H 0.014347 15 H 0.003749 16 C 0.579304 17 H -0.019358 18 C -0.002667 19 H -0.043280 20 H 0.002899 21 H -0.017319 22 H 0.017332 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.926857 2 C 1.354144 3 N -0.213915 4 N -0.244732 5 C 1.372847 6 O -0.923232 7 O -0.748470 8 O -0.735541 9 C 0.536677 10 H 0.000000 11 C 0.012167 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.516667 17 H 0.000000 18 C 0.000245 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6088 Y= -0.0167 Z= 0.0166 Tot= 0.6092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4770 YY= -77.9165 ZZ= -68.2440 XY= 7.6978 XZ= 4.3951 YZ= -2.1751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7355 YY= -14.7040 ZZ= -5.0315 XY= 7.6978 XZ= 4.3951 YZ= -2.1751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0209 YYY= -0.1668 ZZZ= 0.0920 XYY= 0.7508 XXY= 0.7818 XXZ= -0.2766 XZZ= 0.7144 YZZ= 0.0667 YYZ= 0.0281 XYZ= -0.0242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3107.3409 YYYY= -385.5600 ZZZZ= -216.1363 XXXY= 50.1865 XXXZ= 72.0217 YYYX= 22.6983 YYYZ= -3.6358 ZZZX= 16.7269 ZZZY= 8.3198 XXYY= -701.7155 XXZZ= -628.8828 YYZZ= -94.0544 XXYZ= -7.0128 YYXZ= 14.7083 ZZXY= -5.9742 N-N= 7.001356534385D+02 E-N=-2.907720115567D+03 KE= 6.392679332349D+02 Exact polarizability: 126.804 -3.468 79.962 3.426 2.316 65.443 Approx polarizability: 137.938 -14.157 138.473 5.171 9.732 97.691 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003158425 -0.001068734 -0.000529990 2 6 0.003913934 0.001013697 0.000615791 3 7 -0.000816194 0.000038339 0.000062934 4 7 -0.000871936 0.000053235 0.000008020 5 6 0.003937985 0.001014137 0.000580732 6 8 -0.003147191 -0.001089749 -0.000504021 7 8 -0.001739662 0.000034559 -0.000056854 8 8 -0.001718627 0.000013238 -0.000060956 9 6 0.002062207 -0.000014547 -0.000121463 10 1 -0.000112419 -0.000094856 -0.000049462 11 6 -0.000101196 -0.000003612 0.000061133 12 1 -0.000031626 0.000114422 0.000069732 13 1 0.000136829 0.000056527 0.000029565 14 1 0.000141578 -0.000067968 -0.000074519 15 1 -0.000268032 -0.000001608 0.000042518 16 6 0.002040531 -0.000014385 -0.000140805 17 1 -0.000039093 0.000123540 0.000068258 18 6 -0.000079389 -0.000005827 0.000061224 19 1 -0.000113946 -0.000104489 -0.000058389 20 1 0.000129697 0.000057332 0.000033272 21 1 -0.000311514 0.000006352 0.000042877 22 1 0.000146489 -0.000059602 -0.000079595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937985 RMS 0.001048902 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.015003525 A.U. after 10 cycles Convg = 0.5715D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 90.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21360 -19.21332 -19.15908 -19.15578 -14.42387 Alpha occ. eigenvalues -- -14.42335 -10.35432 -10.35185 -10.25916 -10.25806 Alpha occ. eigenvalues -- -10.19446 -10.19104 -1.13936 -1.12692 -1.05770 Alpha occ. eigenvalues -- -1.04122 -1.03651 -0.81454 -0.78454 -0.75570 Alpha occ. eigenvalues -- -0.67654 -0.65649 -0.59851 -0.56460 -0.55482 Alpha occ. eigenvalues -- -0.51333 -0.50226 -0.49428 -0.47719 -0.47142 Alpha occ. eigenvalues -- -0.46014 -0.44730 -0.42271 -0.41817 -0.40808 Alpha occ. eigenvalues -- -0.39723 -0.38841 -0.38608 -0.38468 -0.35970 Alpha occ. eigenvalues -- -0.35778 -0.32204 -0.31808 -0.31335 -0.30367 Alpha occ. eigenvalues -- -0.25325 Alpha virt. eigenvalues -- -0.08517 0.00649 0.00884 0.09820 0.10082 Alpha virt. eigenvalues -- 0.10986 0.11317 0.13354 0.13510 0.14668 Alpha virt. eigenvalues -- 0.14841 0.16162 0.16612 0.17869 0.18037 Alpha virt. eigenvalues -- 0.20654 0.21189 0.22838 0.23282 0.29085 Alpha virt. eigenvalues -- 0.32717 0.35005 0.36458 0.41411 0.47852 Alpha virt. eigenvalues -- 0.48141 0.49657 0.50418 0.53049 0.53303 Alpha virt. eigenvalues -- 0.54736 0.54822 0.55911 0.56117 0.56871 Alpha virt. eigenvalues -- 0.62180 0.63974 0.64148 0.64232 0.64344 Alpha virt. eigenvalues -- 0.66100 0.66348 0.73753 0.74444 0.74929 Alpha virt. eigenvalues -- 0.76703 0.77634 0.80476 0.82024 0.83634 Alpha virt. eigenvalues -- 0.83825 0.85549 0.86952 0.87784 0.88284 Alpha virt. eigenvalues -- 0.89586 0.89714 0.91146 0.91759 0.95083 Alpha virt. eigenvalues -- 0.95424 0.96027 0.98176 0.99288 1.03745 Alpha virt. eigenvalues -- 1.05242 1.05983 1.08763 1.09959 1.11210 Alpha virt. eigenvalues -- 1.12214 1.15563 1.17258 1.19915 1.30324 Alpha virt. eigenvalues -- 1.35505 1.36902 1.40041 1.43923 1.44199 Alpha virt. eigenvalues -- 1.44997 1.47158 1.49846 1.50769 1.53299 Alpha virt. eigenvalues -- 1.60666 1.63624 1.63936 1.66555 1.70627 Alpha virt. eigenvalues -- 1.71527 1.73402 1.76353 1.76525 1.80442 Alpha virt. eigenvalues -- 1.81536 1.83767 1.86149 1.87869 1.88271 Alpha virt. eigenvalues -- 1.90123 1.90437 1.94234 1.95089 1.95613 Alpha virt. eigenvalues -- 1.97535 2.01634 2.03187 2.03591 2.05836 Alpha virt. eigenvalues -- 2.09385 2.14867 2.15424 2.18934 2.19182 Alpha virt. eigenvalues -- 2.25660 2.26261 2.30247 2.31236 2.34701 Alpha virt. eigenvalues -- 2.37184 2.38533 2.41243 2.41573 2.44432 Alpha virt. eigenvalues -- 2.54160 2.54647 2.58001 2.61243 2.64084 Alpha virt. eigenvalues -- 2.71046 2.72043 2.74970 2.78528 2.87352 Alpha virt. eigenvalues -- 2.91919 2.93855 2.96261 3.01660 3.07862 Alpha virt. eigenvalues -- 3.10696 3.18481 3.71276 3.80858 4.00592 Alpha virt. eigenvalues -- 4.04117 4.12161 4.16743 4.23206 4.23750 Alpha virt. eigenvalues -- 4.30080 4.40558 4.43421 4.49732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219295 0.282475 -0.095671 0.005967 -0.000206 0.000000 2 C 0.282475 4.242376 0.238670 -0.052239 0.002921 -0.000201 3 N -0.095671 0.238670 6.914395 0.258800 -0.053179 0.005959 4 N 0.005967 -0.052239 0.258800 6.917940 0.241368 -0.095416 5 C -0.000206 0.002921 -0.053179 0.241368 4.236673 0.287353 6 O 0.000000 -0.000201 0.005959 -0.095416 0.287353 8.206570 7 O 0.000010 -0.000267 -0.000424 -0.067566 0.564020 -0.072729 8 O -0.072593 0.565154 -0.066919 -0.000431 -0.000268 0.000010 9 C 0.196615 -0.017907 0.004947 -0.000450 0.000011 0.000000 10 H -0.034870 0.004365 -0.000108 -0.000001 0.000000 0.000000 11 C -0.037958 -0.005109 -0.000379 0.000060 -0.000002 0.000000 12 H -0.032231 -0.006485 0.000210 -0.000010 0.000001 0.000000 13 H 0.000292 0.000090 -0.000017 0.000014 0.000000 0.000000 14 H -0.003618 0.003496 -0.000008 0.000009 0.000000 0.000000 15 H 0.002899 0.000082 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000010 -0.000449 0.004879 -0.017713 0.196442 17 H 0.000000 0.000001 -0.000011 0.000199 -0.007141 -0.032706 18 C 0.000000 -0.000002 0.000059 -0.000378 -0.005034 -0.037876 19 H 0.000000 0.000000 0.000000 -0.000107 0.004288 -0.034063 20 H 0.000000 0.000000 0.000014 -0.000016 0.000075 0.000235 21 H 0.000000 0.000000 0.000000 0.000003 0.000081 0.002894 22 H 0.000000 0.000000 0.000009 -0.000012 0.003469 -0.003643 7 8 9 10 11 12 1 O 0.000010 -0.072593 0.196615 -0.034870 -0.037958 -0.032231 2 C -0.000267 0.565154 -0.017907 0.004365 -0.005109 -0.006485 3 N -0.000424 -0.066919 0.004947 -0.000108 -0.000379 0.000210 4 N -0.067566 -0.000431 -0.000450 -0.000001 0.000060 -0.000010 5 C 0.564020 -0.000268 0.000011 0.000000 -0.000002 0.000001 6 O -0.072729 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 8.012915 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 7.994926 -0.001328 0.000399 -0.003314 0.014191 9 C 0.000000 -0.001328 4.836723 0.382376 0.371387 0.369951 10 H 0.000000 0.000399 0.382376 0.564109 -0.042619 -0.034251 11 C 0.000000 -0.003314 0.371387 -0.042619 5.106814 -0.039766 12 H 0.000000 0.014191 0.369951 -0.034251 -0.039766 0.542935 13 H 0.000000 0.000074 -0.033408 -0.004797 0.374781 0.004750 14 H 0.000000 0.004266 -0.029426 0.004410 0.378916 -0.005139 15 H 0.000000 0.000001 -0.026119 -0.000576 0.360222 0.000294 16 C -0.001909 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014389 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003236 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000392 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000071 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004204 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000292 -0.003618 0.002899 0.000000 0.000000 0.000000 2 C 0.000090 0.003496 0.000082 0.000010 0.000001 -0.000002 3 N -0.000017 -0.000008 0.000003 -0.000449 -0.000011 0.000059 4 N 0.000014 0.000009 0.000000 0.004879 0.000199 -0.000378 5 C 0.000000 0.000000 0.000000 -0.017713 -0.007141 -0.005034 6 O 0.000000 0.000000 0.000000 0.196442 -0.032706 -0.037876 7 O 0.000000 0.000000 0.000000 -0.001909 0.014389 -0.003236 8 O 0.000074 0.004266 0.000001 0.000000 0.000000 0.000000 9 C -0.033408 -0.029426 -0.026119 0.000000 0.000000 0.000000 10 H -0.004797 0.004410 -0.000576 0.000000 0.000000 0.000000 11 C 0.374781 0.378916 0.360222 0.000000 0.000000 0.000000 12 H 0.004750 -0.005139 0.000294 0.000000 0.000000 0.000000 13 H 0.553621 -0.028991 -0.027025 0.000000 0.000000 0.000000 14 H -0.028991 0.515806 -0.025008 0.000000 0.000000 0.000000 15 H -0.027025 -0.025008 0.557946 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.839324 0.366745 0.371651 17 H 0.000000 0.000000 0.000000 0.366745 0.563439 -0.040762 18 C 0.000000 0.000000 0.000000 0.371651 -0.040762 5.103953 19 H 0.000000 0.000000 0.000000 0.383876 -0.035084 -0.040874 20 H 0.000000 0.000000 0.000000 -0.032510 0.004720 0.378353 21 H 0.000000 0.000000 0.000000 -0.026400 0.000419 0.360237 22 H 0.000000 0.000000 0.000000 -0.030381 -0.005344 0.377497 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000014 0.000000 0.000009 4 N -0.000107 -0.000016 0.000003 -0.000012 5 C 0.004288 0.000075 0.000081 0.003469 6 O -0.034063 0.000235 0.002894 -0.003643 7 O 0.000392 0.000071 0.000001 0.004204 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.383876 -0.032510 -0.026400 -0.030381 17 H -0.035084 0.004720 0.000419 -0.005344 18 C -0.040874 0.378353 0.360237 0.377497 19 H 0.551165 -0.004674 -0.000723 0.004416 20 H -0.004674 0.529890 -0.025426 -0.028414 21 H -0.000723 -0.025426 0.558154 -0.026152 22 H 0.004416 -0.028414 -0.026152 0.528276 Mulliken atomic charges: 1 1 O -0.430406 2 C 0.742571 3 N -0.205902 4 N -0.212612 5 C 0.743282 6 O -0.422828 7 O -0.449869 8 O -0.434168 9 C -0.053370 10 H 0.161564 11 C -0.463032 12 H 0.185550 13 H 0.160615 14 H 0.185287 15 H 0.157280 16 C -0.053566 17 H 0.171136 18 C -0.463588 19 H 0.171390 20 H 0.177682 21 H 0.156912 22 H 0.176073 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.430406 2 C 0.742571 3 N -0.205902 4 N -0.212612 5 C 0.743282 6 O -0.422828 7 O -0.449869 8 O -0.434168 9 C 0.293744 10 H 0.000000 11 C 0.040150 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.288960 17 H 0.000000 18 C 0.047079 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.928075 2 C 1.360008 3 N -0.220318 4 N -0.238663 5 C 1.367540 6 O -0.922558 7 O -0.751844 8 O -0.732220 9 C 0.581955 10 H -0.042785 11 C -0.004474 12 H -0.011318 13 H -0.004166 14 H 0.019145 15 H -0.007070 16 C 0.583740 17 H -0.022946 18 C -0.006606 19 H -0.034971 20 H 0.009509 21 H -0.006383 22 H 0.012500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.928075 2 C 1.360008 3 N -0.220318 4 N -0.238663 5 C 1.367540 6 O -0.922558 7 O -0.751844 8 O -0.732220 9 C 0.527852 10 H 0.000000 11 C 0.003435 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.525824 17 H 0.000000 18 C 0.009020 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0167 Y= -0.3841 Z= -0.0110 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4703 YY= -77.9177 ZZ= -68.2443 XY= 7.6975 XZ= 4.3953 YZ= -2.1748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7405 YY= -14.7070 ZZ= -5.0335 XY= 7.6975 XZ= 4.3953 YZ= -2.1748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8316 YYY= -1.3828 ZZZ= -0.0971 XYY= -0.1119 XXY= -4.0456 XXZ= -0.0646 XZZ= -0.0965 YZZ= -0.3847 YYZ= 0.0971 XYZ= 0.1440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.9712 YYYY= -385.5689 ZZZZ= -216.1372 XXXY= 50.1991 XXXZ= 72.0017 YYYX= 22.6926 YYYZ= -3.6339 ZZZX= 16.7278 ZZZY= 8.3208 XXYY= -701.7267 XXZZ= -628.8772 YYZZ= -94.0561 XXYZ= -7.0085 YYXZ= 14.7122 ZZXY= -5.9753 N-N= 7.001356534385D+02 E-N=-2.907720143154D+03 KE= 6.392677776277D+02 Exact polarizability: 126.716 -3.464 79.958 3.427 2.316 65.442 Approx polarizability: 137.831 -14.144 138.451 5.172 9.727 97.685 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000570029 0.001374109 0.000375965 2 6 0.000077739 -0.002778174 -0.000861866 3 7 -0.000065264 0.000295887 0.000089478 4 7 -0.000072650 0.000275495 0.000056111 5 6 0.000077453 -0.002764535 -0.000892209 6 8 0.000561450 0.001356266 0.000397913 7 8 -0.000427865 0.001715316 0.000406262 8 8 -0.000425266 0.001688743 0.000403310 9 6 -0.000326620 -0.000524910 -0.000002910 10 1 0.000057627 -0.000022459 0.000123874 11 6 0.000088088 -0.000152968 -0.000007730 12 1 0.000078195 0.000094878 -0.000067392 13 1 -0.000120627 0.000177676 -0.000054783 14 1 0.000073172 -0.000012492 0.000079191 15 1 0.000001246 -0.000142985 -0.000045287 16 6 -0.000307021 -0.000537796 -0.000007189 17 1 0.000070491 0.000112692 -0.000075206 18 6 0.000072523 -0.000137179 -0.000018719 19 1 0.000062530 -0.000033892 0.000115839 20 1 -0.000123371 0.000155359 -0.000046713 21 1 0.000000056 -0.000137494 -0.000045418 22 1 0.000078087 -0.000001537 0.000077482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778174 RMS 0.000666393 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.015003405 A.U. after 10 cycles Convg = 0.5716D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 90.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21360 -19.21332 -19.15908 -19.15578 -14.42387 Alpha occ. eigenvalues -- -14.42335 -10.35432 -10.35185 -10.25916 -10.25806 Alpha occ. eigenvalues -- -10.19446 -10.19104 -1.13936 -1.12692 -1.05770 Alpha occ. eigenvalues -- -1.04122 -1.03651 -0.81454 -0.78454 -0.75570 Alpha occ. eigenvalues -- -0.67654 -0.65649 -0.59851 -0.56460 -0.55482 Alpha occ. eigenvalues -- -0.51333 -0.50226 -0.49428 -0.47719 -0.47142 Alpha occ. eigenvalues -- -0.46014 -0.44730 -0.42271 -0.41817 -0.40808 Alpha occ. eigenvalues -- -0.39723 -0.38841 -0.38608 -0.38468 -0.35970 Alpha occ. eigenvalues -- -0.35778 -0.32204 -0.31808 -0.31335 -0.30367 Alpha occ. eigenvalues -- -0.25325 Alpha virt. eigenvalues -- -0.08517 0.00648 0.00884 0.09820 0.10082 Alpha virt. eigenvalues -- 0.10986 0.11317 0.13354 0.13510 0.14668 Alpha virt. eigenvalues -- 0.14841 0.16162 0.16612 0.17869 0.18037 Alpha virt. eigenvalues -- 0.20654 0.21189 0.22838 0.23282 0.29085 Alpha virt. eigenvalues -- 0.32717 0.35005 0.36458 0.41411 0.47852 Alpha virt. eigenvalues -- 0.48141 0.49657 0.50418 0.53049 0.53303 Alpha virt. eigenvalues -- 0.54735 0.54822 0.55911 0.56117 0.56871 Alpha virt. eigenvalues -- 0.62180 0.63974 0.64148 0.64232 0.64344 Alpha virt. eigenvalues -- 0.66100 0.66348 0.73753 0.74444 0.74929 Alpha virt. eigenvalues -- 0.76703 0.77634 0.80476 0.82024 0.83634 Alpha virt. eigenvalues -- 0.83825 0.85549 0.86952 0.87784 0.88284 Alpha virt. eigenvalues -- 0.89586 0.89714 0.91146 0.91759 0.95083 Alpha virt. eigenvalues -- 0.95424 0.96027 0.98176 0.99288 1.03745 Alpha virt. eigenvalues -- 1.05242 1.05983 1.08763 1.09959 1.11210 Alpha virt. eigenvalues -- 1.12214 1.15563 1.17258 1.19915 1.30324 Alpha virt. eigenvalues -- 1.35505 1.36902 1.40041 1.43923 1.44199 Alpha virt. eigenvalues -- 1.44997 1.47158 1.49846 1.50769 1.53299 Alpha virt. eigenvalues -- 1.60666 1.63624 1.63936 1.66555 1.70627 Alpha virt. eigenvalues -- 1.71527 1.73402 1.76353 1.76526 1.80442 Alpha virt. eigenvalues -- 1.81536 1.83767 1.86149 1.87869 1.88271 Alpha virt. eigenvalues -- 1.90123 1.90437 1.94234 1.95089 1.95613 Alpha virt. eigenvalues -- 1.97535 2.01634 2.03187 2.03591 2.05836 Alpha virt. eigenvalues -- 2.09385 2.14867 2.15424 2.18934 2.19182 Alpha virt. eigenvalues -- 2.25660 2.26261 2.30247 2.31236 2.34701 Alpha virt. eigenvalues -- 2.37184 2.38533 2.41243 2.41573 2.44432 Alpha virt. eigenvalues -- 2.54160 2.54647 2.58001 2.61243 2.64084 Alpha virt. eigenvalues -- 2.71046 2.72043 2.74970 2.78528 2.87352 Alpha virt. eigenvalues -- 2.91919 2.93855 2.96261 3.01660 3.07862 Alpha virt. eigenvalues -- 3.10696 3.18481 3.71276 3.80858 4.00592 Alpha virt. eigenvalues -- 4.04117 4.12161 4.16743 4.23206 4.23750 Alpha virt. eigenvalues -- 4.30080 4.40558 4.43421 4.49732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.206569 0.287355 -0.095414 0.005958 -0.000202 0.000000 2 C 0.287355 4.236672 0.241367 -0.053177 0.002921 -0.000206 3 N -0.095414 0.241367 6.917939 0.258800 -0.052241 0.005968 4 N 0.005958 -0.053177 0.258800 6.914397 0.238671 -0.095672 5 C -0.000202 0.002921 -0.052241 0.238671 4.242377 0.282473 6 O 0.000000 -0.000206 0.005968 -0.095672 0.282473 8.219297 7 O 0.000010 -0.000268 -0.000431 -0.066918 0.565156 -0.072593 8 O -0.072729 0.564018 -0.067567 -0.000424 -0.000267 0.000010 9 C 0.196441 -0.017713 0.004879 -0.000449 0.000010 0.000000 10 H -0.034063 0.004288 -0.000107 0.000000 0.000000 0.000000 11 C -0.037876 -0.005035 -0.000378 0.000059 -0.000002 0.000000 12 H -0.032706 -0.007141 0.000199 -0.000011 0.000001 0.000000 13 H 0.000235 0.000075 -0.000016 0.000014 0.000000 0.000000 14 H -0.003643 0.003470 -0.000012 0.000009 0.000000 0.000000 15 H 0.002894 0.000081 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000011 -0.000450 0.004947 -0.017907 0.196615 17 H 0.000000 0.000001 -0.000010 0.000210 -0.006485 -0.032231 18 C 0.000000 -0.000002 0.000060 -0.000379 -0.005109 -0.037958 19 H 0.000000 0.000000 -0.000001 -0.000108 0.004365 -0.034870 20 H 0.000000 0.000000 0.000014 -0.000017 0.000090 0.000292 21 H 0.000000 0.000000 0.000000 0.000003 0.000082 0.002899 22 H 0.000000 0.000000 0.000009 -0.000008 0.003496 -0.003618 7 8 9 10 11 12 1 O 0.000010 -0.072729 0.196441 -0.034063 -0.037876 -0.032706 2 C -0.000268 0.564018 -0.017713 0.004288 -0.005035 -0.007141 3 N -0.000431 -0.067567 0.004879 -0.000107 -0.000378 0.000199 4 N -0.066918 -0.000424 -0.000449 0.000000 0.000059 -0.000011 5 C 0.565156 -0.000267 0.000010 0.000000 -0.000002 0.000001 6 O -0.072593 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 7.994925 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.012915 -0.001908 0.000392 -0.003237 0.014388 9 C 0.000000 -0.001908 4.839323 0.383876 0.371651 0.366746 10 H 0.000000 0.000392 0.383876 0.551165 -0.040873 -0.035084 11 C 0.000000 -0.003237 0.371651 -0.040873 5.103955 -0.040763 12 H 0.000000 0.014388 0.366746 -0.035084 -0.040763 0.563441 13 H 0.000000 0.000071 -0.032510 -0.004675 0.378353 0.004720 14 H 0.000000 0.004205 -0.030381 0.004416 0.377498 -0.005344 15 H 0.000000 0.000001 -0.026400 -0.000723 0.360236 0.000419 16 C -0.001329 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014192 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003313 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000399 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000074 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004266 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000235 -0.003643 0.002894 0.000000 0.000000 0.000000 2 C 0.000075 0.003470 0.000081 0.000011 0.000001 -0.000002 3 N -0.000016 -0.000012 0.000003 -0.000450 -0.000010 0.000060 4 N 0.000014 0.000009 0.000000 0.004947 0.000210 -0.000379 5 C 0.000000 0.000000 0.000000 -0.017907 -0.006485 -0.005109 6 O 0.000000 0.000000 0.000000 0.196615 -0.032231 -0.037958 7 O 0.000000 0.000000 0.000000 -0.001329 0.014192 -0.003313 8 O 0.000071 0.004205 0.000001 0.000000 0.000000 0.000000 9 C -0.032510 -0.030381 -0.026400 0.000000 0.000000 0.000000 10 H -0.004675 0.004416 -0.000723 0.000000 0.000000 0.000000 11 C 0.378353 0.377498 0.360236 0.000000 0.000000 0.000000 12 H 0.004720 -0.005344 0.000419 0.000000 0.000000 0.000000 13 H 0.529890 -0.028414 -0.025426 0.000000 0.000000 0.000000 14 H -0.028414 0.528272 -0.026152 0.000000 0.000000 0.000000 15 H -0.025426 -0.026152 0.558155 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.836725 0.369950 0.371387 17 H 0.000000 0.000000 0.000000 0.369950 0.542934 -0.039766 18 C 0.000000 0.000000 0.000000 0.371387 -0.039766 5.106812 19 H 0.000000 0.000000 0.000000 0.382376 -0.034251 -0.042620 20 H 0.000000 0.000000 0.000000 -0.033408 0.004750 0.374782 21 H 0.000000 0.000000 0.000000 -0.026119 0.000295 0.360222 22 H 0.000000 0.000000 0.000000 -0.029426 -0.005140 0.378916 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N -0.000001 0.000014 0.000000 0.000009 4 N -0.000108 -0.000017 0.000003 -0.000008 5 C 0.004365 0.000090 0.000082 0.003496 6 O -0.034870 0.000292 0.002899 -0.003618 7 O 0.000399 0.000074 0.000001 0.004266 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.382376 -0.033408 -0.026119 -0.029426 17 H -0.034251 0.004750 0.000295 -0.005140 18 C -0.042620 0.374782 0.360222 0.378916 19 H 0.564110 -0.004796 -0.000576 0.004410 20 H -0.004796 0.553619 -0.027025 -0.028991 21 H -0.000576 -0.027025 0.557947 -0.025008 22 H 0.004410 -0.028991 -0.025008 0.515808 Mulliken atomic charges: 1 1 O -0.422829 2 C 0.743281 3 N -0.212609 4 N -0.205904 5 C 0.742571 6 O -0.430405 7 O -0.434169 8 O -0.449867 9 C -0.053565 10 H 0.171389 11 C -0.463589 12 H 0.171135 13 H 0.177682 14 H 0.176075 15 H 0.156912 16 C -0.053371 17 H 0.185551 18 C -0.463031 19 H 0.161563 20 H 0.160616 21 H 0.157280 22 H 0.185286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.422829 2 C 0.743281 3 N -0.212609 4 N -0.205904 5 C 0.742571 6 O -0.430405 7 O -0.434169 8 O -0.449867 9 C 0.288959 10 H 0.000000 11 C 0.047080 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.293743 17 H 0.000000 18 C 0.040150 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.922564 2 C 1.367547 3 N -0.238666 4 N -0.220314 5 C 1.360001 6 O -0.928070 7 O -0.732218 8 O -0.751845 9 C 0.583745 10 H -0.034970 11 C -0.006607 12 H -0.022949 13 H 0.009508 14 H 0.012503 15 H -0.006383 16 C 0.581950 17 H -0.011316 18 C -0.004473 19 H -0.042786 20 H -0.004165 21 H -0.007070 22 H 0.019143 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.922564 2 C 1.367547 3 N -0.238666 4 N -0.220314 5 C 1.360001 6 O -0.928070 7 O -0.732218 8 O -0.751845 9 C 0.525826 10 H 0.000000 11 C 0.009021 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.527849 17 H 0.000000 18 C 0.003435 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0166 Y= 0.3840 Z= 0.0113 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4703 YY= -77.9177 ZZ= -68.2443 XY= 7.6975 XZ= 4.3953 YZ= -2.1748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7404 YY= -14.7069 ZZ= -5.0335 XY= 7.6975 XZ= 4.3953 YZ= -2.1748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8321 YYY= 1.3808 ZZZ= 0.0966 XYY= 0.1133 XXY= 4.0435 XXZ= 0.0671 XZZ= 0.0956 YZZ= 0.3851 YYZ= -0.0957 XYZ= -0.1457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.9720 YYYY= -385.5687 ZZZZ= -216.1372 XXXY= 50.1991 XXXZ= 72.0017 YYYX= 22.6927 YYYZ= -3.6340 ZZZX= 16.7279 ZZZY= 8.3209 XXYY= -701.7266 XXZZ= -628.8772 YYZZ= -94.0561 XXYZ= -7.0084 YYXZ= 14.7122 ZZXY= -5.9754 N-N= 7.001356534385D+02 E-N=-2.907720143549D+03 KE= 6.392677777200D+02 Exact polarizability: 126.716 -3.464 79.958 3.427 2.316 65.442 Approx polarizability: 137.831 -14.144 138.451 5.172 9.727 97.685 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000562339 -0.001355910 -0.000398487 2 6 -0.000077964 0.002764028 0.000892965 3 7 0.000073186 -0.000274597 -0.000055843 4 7 0.000065783 -0.000295036 -0.000089185 5 6 -0.000078223 0.002778013 0.000862314 6 8 -0.000571007 -0.001373925 -0.000376401 7 8 0.000425807 -0.001689561 -0.000403619 8 8 0.000428379 -0.001715987 -0.000406721 9 6 0.000307032 0.000537921 0.000007401 10 1 -0.000062486 0.000033681 -0.000115890 11 6 -0.000072210 0.000137413 0.000018785 12 1 -0.000070538 -0.000112798 0.000075000 13 1 0.000123312 -0.000155522 0.000046655 14 1 -0.000077948 0.000001476 -0.000077370 15 1 -0.000000090 0.000137613 0.000045351 16 6 0.000326674 0.000525015 0.000003139 17 1 -0.000078239 -0.000094945 0.000067202 18 6 -0.000087771 0.000153204 0.000007777 19 1 -0.000057593 0.000022216 -0.000123948 20 1 0.000120584 -0.000177803 0.000054754 21 1 -0.000001304 0.000143117 0.000045214 22 1 -0.000073045 0.000012388 -0.000079092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778013 RMS 0.000666461 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.014977438 A.U. after 10 cycles Convg = 0.2503D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21421 -19.21270 -19.15746 -19.15738 -14.42388 Alpha occ. eigenvalues -- -14.42335 -10.35328 -10.35291 -10.25973 -10.25750 Alpha occ. eigenvalues -- -10.19484 -10.19066 -1.13935 -1.12692 -1.05770 Alpha occ. eigenvalues -- -1.04081 -1.03692 -0.81454 -0.78454 -0.75573 Alpha occ. eigenvalues -- -0.67651 -0.65650 -0.59851 -0.56464 -0.55478 Alpha occ. eigenvalues -- -0.51331 -0.50222 -0.49420 -0.47720 -0.47149 Alpha occ. eigenvalues -- -0.46019 -0.44732 -0.42274 -0.41817 -0.40809 Alpha occ. eigenvalues -- -0.39727 -0.38833 -0.38620 -0.38458 -0.35939 Alpha occ. eigenvalues -- -0.35803 -0.32197 -0.31809 -0.31324 -0.30386 Alpha occ. eigenvalues -- -0.25327 Alpha virt. eigenvalues -- -0.08517 0.00738 0.00793 0.09891 0.09992 Alpha virt. eigenvalues -- 0.11011 0.11290 0.13323 0.13513 0.14752 Alpha virt. eigenvalues -- 0.14794 0.16221 0.16560 0.17770 0.18140 Alpha virt. eigenvalues -- 0.20654 0.21189 0.22842 0.23275 0.29086 Alpha virt. eigenvalues -- 0.32715 0.35008 0.36456 0.41409 0.47853 Alpha virt. eigenvalues -- 0.48136 0.49662 0.50417 0.53135 0.53205 Alpha virt. eigenvalues -- 0.54741 0.54815 0.55923 0.56116 0.56872 Alpha virt. eigenvalues -- 0.62180 0.63969 0.64153 0.64256 0.64336 Alpha virt. eigenvalues -- 0.66108 0.66331 0.73748 0.74446 0.74932 Alpha virt. eigenvalues -- 0.76709 0.77634 0.80478 0.82010 0.83631 Alpha virt. eigenvalues -- 0.83843 0.85542 0.86974 0.87758 0.88292 Alpha virt. eigenvalues -- 0.89527 0.89774 0.91124 0.91776 0.95015 Alpha virt. eigenvalues -- 0.95484 0.96034 0.98174 0.99291 1.03748 Alpha virt. eigenvalues -- 1.05249 1.05980 1.08775 1.09942 1.11209 Alpha virt. eigenvalues -- 1.12215 1.15561 1.17259 1.19912 1.30324 Alpha virt. eigenvalues -- 1.35505 1.36903 1.40042 1.43922 1.44199 Alpha virt. eigenvalues -- 1.44997 1.47157 1.49846 1.50770 1.53299 Alpha virt. eigenvalues -- 1.60666 1.63629 1.63933 1.66554 1.70628 Alpha virt. eigenvalues -- 1.71529 1.73401 1.76359 1.76521 1.80443 Alpha virt. eigenvalues -- 1.81541 1.83764 1.86147 1.87868 1.88274 Alpha virt. eigenvalues -- 1.90119 1.90438 1.94233 1.95087 1.95613 Alpha virt. eigenvalues -- 1.97535 2.01631 2.03190 2.03592 2.05835 Alpha virt. eigenvalues -- 2.09384 2.14867 2.15424 2.18937 2.19179 Alpha virt. eigenvalues -- 2.25656 2.26266 2.30246 2.31237 2.34702 Alpha virt. eigenvalues -- 2.37185 2.38534 2.41243 2.41571 2.44432 Alpha virt. eigenvalues -- 2.54162 2.54645 2.58001 2.61244 2.64084 Alpha virt. eigenvalues -- 2.71051 2.72037 2.74971 2.78527 2.87353 Alpha virt. eigenvalues -- 2.91933 2.93850 2.96251 3.01660 3.07861 Alpha virt. eigenvalues -- 3.10696 3.18480 3.71276 3.80858 4.00594 Alpha virt. eigenvalues -- 4.04116 4.12160 4.16744 4.23210 4.23744 Alpha virt. eigenvalues -- 4.30080 4.40561 4.43419 4.49731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.216948 0.283963 -0.095797 0.006032 -0.000203 0.000000 2 C 0.283963 4.240291 0.240306 -0.053294 0.002922 -0.000205 3 N -0.095797 0.240306 6.920439 0.258801 -0.052110 0.005892 4 N 0.006032 -0.053294 0.258801 6.911906 0.239690 -0.095282 5 C -0.000203 0.002922 -0.052110 0.239690 4.238757 0.285867 6 O 0.000000 -0.000205 0.005892 -0.095282 0.285867 8.208935 7 O 0.000010 -0.000269 -0.000446 -0.067226 0.563982 -0.072704 8 O -0.072619 0.565214 -0.067254 -0.000410 -0.000267 0.000010 9 C 0.196170 -0.017792 0.004924 -0.000454 0.000011 0.000000 10 H -0.034898 0.004336 -0.000111 0.000000 0.000000 0.000000 11 C -0.038091 -0.004907 -0.000383 0.000061 -0.000002 0.000000 12 H -0.032752 -0.006647 0.000213 -0.000010 0.000001 0.000000 13 H 0.000205 0.000076 -0.000016 0.000014 0.000000 0.000000 14 H -0.003596 0.003415 -0.000010 0.000009 0.000000 0.000000 15 H 0.002911 0.000080 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000011 -0.000445 0.004901 -0.017840 0.196872 17 H 0.000000 0.000001 -0.000010 0.000196 -0.006968 -0.032194 18 C 0.000000 -0.000002 0.000058 -0.000374 -0.005239 -0.037740 19 H 0.000000 0.000000 -0.000001 -0.000105 0.004315 -0.034032 20 H 0.000000 0.000000 0.000014 -0.000017 0.000089 0.000319 21 H 0.000000 0.000000 0.000000 0.000003 0.000083 0.002883 22 H 0.000000 0.000000 0.000010 -0.000010 0.003550 -0.003663 7 8 9 10 11 12 1 O 0.000010 -0.072619 0.196170 -0.034898 -0.038091 -0.032752 2 C -0.000269 0.565214 -0.017792 0.004336 -0.004907 -0.006647 3 N -0.000446 -0.067254 0.004924 -0.000111 -0.000383 0.000213 4 N -0.067226 -0.000410 -0.000454 0.000000 0.000061 -0.000010 5 C 0.563982 -0.000267 0.000011 0.000000 -0.000002 0.000001 6 O -0.072704 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 8.007307 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.000513 -0.001643 0.000401 -0.003287 0.014372 9 C 0.000000 -0.001643 4.840920 0.381448 0.372060 0.367540 10 H 0.000000 0.000401 0.381448 0.568126 -0.041835 -0.035770 11 C 0.000000 -0.003287 0.372060 -0.041835 5.102227 -0.039890 12 H 0.000000 0.014372 0.367540 -0.035770 -0.039890 0.557345 13 H 0.000000 0.000071 -0.033167 -0.004793 0.377263 0.004745 14 H 0.000000 0.004161 -0.029839 0.004424 0.379435 -0.005240 15 H 0.000000 0.000000 -0.026622 -0.000646 0.360234 0.000330 16 C -0.001594 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014207 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003264 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000390 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000073 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004311 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000205 -0.003596 0.002911 0.000000 0.000000 0.000000 2 C 0.000076 0.003415 0.000080 0.000011 0.000001 -0.000002 3 N -0.000016 -0.000010 0.000003 -0.000445 -0.000010 0.000058 4 N 0.000014 0.000009 0.000000 0.004901 0.000196 -0.000374 5 C 0.000000 0.000000 0.000000 -0.017840 -0.006968 -0.005239 6 O 0.000000 0.000000 0.000000 0.196872 -0.032194 -0.037740 7 O 0.000000 0.000000 0.000000 -0.001594 0.014207 -0.003264 8 O 0.000071 0.004161 0.000000 0.000000 0.000000 0.000000 9 C -0.033167 -0.029839 -0.026622 0.000000 0.000000 0.000000 10 H -0.004793 0.004424 -0.000646 0.000000 0.000000 0.000000 11 C 0.377263 0.379435 0.360234 0.000000 0.000000 0.000000 12 H 0.004745 -0.005240 0.000330 0.000000 0.000000 0.000000 13 H 0.538205 -0.027903 -0.026142 0.000000 0.000000 0.000000 14 H -0.027903 0.513069 -0.025057 0.000000 0.000000 0.000000 15 H -0.026142 -0.025057 0.557599 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.835362 0.369276 0.370756 17 H 0.000000 0.000000 0.000000 0.369276 0.548875 -0.040635 18 C 0.000000 0.000000 0.000000 0.370756 -0.040635 5.108681 19 H 0.000000 0.000000 0.000000 0.384699 -0.033588 -0.041639 20 H 0.000000 0.000000 0.000000 -0.032741 0.004726 0.376034 21 H 0.000000 0.000000 0.000000 -0.025893 0.000381 0.360211 22 H 0.000000 0.000000 0.000000 -0.029962 -0.005240 0.376910 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N -0.000001 0.000014 0.000000 0.000010 4 N -0.000105 -0.000017 0.000003 -0.000010 5 C 0.004315 0.000089 0.000083 0.003550 6 O -0.034032 0.000319 0.002883 -0.003663 7 O 0.000390 0.000073 0.000002 0.004311 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.384699 -0.032741 -0.025893 -0.029962 17 H -0.033588 0.004726 0.000381 -0.005240 18 C -0.041639 0.376034 0.360211 0.376910 19 H 0.547294 -0.004677 -0.000653 0.004402 20 H -0.004677 0.545079 -0.026304 -0.029517 21 H -0.000653 -0.026304 0.558510 -0.026103 22 H 0.004402 -0.029517 -0.026103 0.531118 Mulliken atomic charges: 1 1 O -0.428283 2 C 0.742500 3 N -0.214078 4 N -0.204428 5 C 0.743360 6 O -0.424958 7 O -0.444779 8 O -0.439262 9 C -0.053557 10 H 0.159319 11 C -0.462885 12 H 0.175761 13 H 0.171442 14 H 0.187132 15 H 0.157309 16 C -0.053402 17 H 0.180973 18 C -0.463758 19 H 0.173596 20 H 0.166920 21 H 0.156880 22 H 0.174196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.428283 2 C 0.742500 3 N -0.214078 4 N -0.204428 5 C 0.743360 6 O -0.424958 7 O -0.444779 8 O -0.439262 9 C 0.281523 10 H 0.000000 11 C 0.052998 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.301168 17 H 0.000000 18 C 0.034239 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.928049 2 C 1.362876 3 N -0.233520 4 N -0.225483 5 C 1.364754 6 O -0.922634 7 O -0.745286 8 O -0.738801 9 C 0.586158 10 H -0.045709 11 C -0.008045 12 H -0.019835 13 H 0.005135 14 H 0.021046 15 H -0.005659 16 C 0.579560 17 H -0.014381 18 C -0.003093 19 H -0.032096 20 H 0.000273 21 H -0.007786 22 H 0.010574 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.928049 2 C 1.362876 3 N -0.233520 4 N -0.225483 5 C 1.364754 6 O -0.922634 7 O -0.745286 8 O -0.738801 9 C 0.520614 10 H 0.000000 11 C 0.012477 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.533083 17 H 0.000000 18 C -0.000032 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0164 Y= -0.0112 Z= -0.3142 Tot= 0.3148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4711 YY= -77.9168 ZZ= -68.2449 XY= 7.6979 XZ= 4.3949 YZ= -2.1755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7399 YY= -14.7059 ZZ= -5.0340 XY= 7.6979 XZ= 4.3949 YZ= -2.1755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1614 YYY= -0.0253 ZZZ= -0.9209 XYY= 0.0832 XXY= -0.0517 XXZ= -3.9425 XZZ= 0.0908 YZZ= -0.0237 YYZ= -0.3644 XYZ= -0.2542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.9901 YYYY= -385.5614 ZZZZ= -216.1424 XXXY= 50.2007 XXXZ= 71.9947 YYYX= 22.6979 YYYZ= -3.6369 ZZZX= 16.7266 ZZZY= 8.3187 XXYY= -701.7124 XXZZ= -628.8895 YYZZ= -94.0553 XXYZ= -7.0201 YYXZ= 14.7087 ZZXY= -5.9758 N-N= 7.001356534385D+02 E-N=-2.907720121102D+03 KE= 6.392677797665D+02 Exact polarizability: 126.713 -3.462 79.957 3.427 2.316 65.444 Approx polarizability: 137.825 -14.139 138.447 5.172 9.727 97.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000203003 0.000345888 0.000718695 2 6 -0.000169040 -0.000837020 -0.001019805 3 7 -0.000085370 0.000102869 0.000191517 4 7 -0.000086477 0.000063153 0.000151350 5 6 -0.000178596 -0.000809938 -0.001047861 6 8 0.000198071 0.000332912 0.000737364 7 8 -0.000029071 0.000364035 0.000777021 8 8 -0.000028303 0.000370018 0.000772486 9 6 -0.000002847 0.000046570 -0.000719637 10 1 0.000014445 0.000161138 0.000147668 11 6 0.000001087 -0.000043594 0.000091011 12 1 -0.000023352 -0.000130367 -0.000037344 13 1 0.000013583 -0.000098078 -0.000053092 14 1 0.000095184 0.000119512 0.000054889 15 1 -0.000011880 -0.000026881 -0.000111221 16 6 0.000016814 0.000051002 -0.000722437 17 1 -0.000029075 -0.000127488 -0.000047273 18 6 -0.000013133 -0.000047258 0.000081886 19 1 0.000017226 0.000149980 0.000122891 20 1 0.000010133 -0.000098445 -0.000044231 21 1 -0.000013743 -0.000018172 -0.000111365 22 1 0.000101343 0.000130166 0.000067489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047861 RMS 0.000343416 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. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 700.1356534385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 The nuclear repulsion energy is now 700.1356534385 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) = -645.014977657 A.U. after 10 cycles Convg = 0.2503D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 200 NOA= 46 NOB= 46 NVA= 154 NVB= 154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21421 -19.21270 -19.15746 -19.15739 -14.42388 Alpha occ. eigenvalues -- -14.42335 -10.35328 -10.35291 -10.25973 -10.25750 Alpha occ. eigenvalues -- -10.19484 -10.19066 -1.13935 -1.12692 -1.05770 Alpha occ. eigenvalues -- -1.04081 -1.03692 -0.81454 -0.78454 -0.75573 Alpha occ. eigenvalues -- -0.67651 -0.65650 -0.59851 -0.56464 -0.55478 Alpha occ. eigenvalues -- -0.51331 -0.50222 -0.49420 -0.47720 -0.47149 Alpha occ. eigenvalues -- -0.46019 -0.44732 -0.42274 -0.41817 -0.40809 Alpha occ. eigenvalues -- -0.39727 -0.38833 -0.38620 -0.38458 -0.35939 Alpha occ. eigenvalues -- -0.35803 -0.32197 -0.31809 -0.31324 -0.30386 Alpha occ. eigenvalues -- -0.25327 Alpha virt. eigenvalues -- -0.08517 0.00739 0.00793 0.09891 0.09992 Alpha virt. eigenvalues -- 0.11011 0.11290 0.13323 0.13513 0.14752 Alpha virt. eigenvalues -- 0.14794 0.16221 0.16561 0.17770 0.18140 Alpha virt. eigenvalues -- 0.20654 0.21189 0.22842 0.23275 0.29086 Alpha virt. eigenvalues -- 0.32715 0.35008 0.36456 0.41409 0.47853 Alpha virt. eigenvalues -- 0.48136 0.49662 0.50417 0.53135 0.53205 Alpha virt. eigenvalues -- 0.54741 0.54815 0.55923 0.56116 0.56872 Alpha virt. eigenvalues -- 0.62180 0.63969 0.64153 0.64256 0.64336 Alpha virt. eigenvalues -- 0.66108 0.66331 0.73748 0.74446 0.74932 Alpha virt. eigenvalues -- 0.76709 0.77634 0.80478 0.82010 0.83631 Alpha virt. eigenvalues -- 0.83843 0.85542 0.86974 0.87758 0.88292 Alpha virt. eigenvalues -- 0.89527 0.89774 0.91124 0.91777 0.95015 Alpha virt. eigenvalues -- 0.95484 0.96034 0.98174 0.99291 1.03748 Alpha virt. eigenvalues -- 1.05249 1.05980 1.08775 1.09942 1.11209 Alpha virt. eigenvalues -- 1.12215 1.15561 1.17259 1.19912 1.30324 Alpha virt. eigenvalues -- 1.35505 1.36903 1.40042 1.43922 1.44199 Alpha virt. eigenvalues -- 1.44997 1.47157 1.49846 1.50770 1.53299 Alpha virt. eigenvalues -- 1.60666 1.63629 1.63933 1.66554 1.70628 Alpha virt. eigenvalues -- 1.71529 1.73401 1.76359 1.76520 1.80443 Alpha virt. eigenvalues -- 1.81541 1.83764 1.86147 1.87868 1.88274 Alpha virt. eigenvalues -- 1.90119 1.90438 1.94233 1.95087 1.95613 Alpha virt. eigenvalues -- 1.97535 2.01631 2.03190 2.03592 2.05835 Alpha virt. eigenvalues -- 2.09384 2.14867 2.15424 2.18937 2.19178 Alpha virt. eigenvalues -- 2.25656 2.26266 2.30246 2.31237 2.34702 Alpha virt. eigenvalues -- 2.37185 2.38535 2.41243 2.41571 2.44432 Alpha virt. eigenvalues -- 2.54162 2.54645 2.58001 2.61244 2.64084 Alpha virt. eigenvalues -- 2.71051 2.72037 2.74971 2.78527 2.87353 Alpha virt. eigenvalues -- 2.91933 2.93850 2.96251 3.01660 3.07861 Alpha virt. eigenvalues -- 3.10696 3.18480 3.71276 3.80858 4.00594 Alpha virt. eigenvalues -- 4.04116 4.12160 4.16744 4.23210 4.23744 Alpha virt. eigenvalues -- 4.30080 4.40561 4.43419 4.49731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.208934 0.285869 -0.095281 0.005891 -0.000205 0.000000 2 C 0.285869 4.238756 0.239689 -0.052108 0.002922 -0.000203 3 N -0.095281 0.239689 6.911905 0.258801 -0.053296 0.006033 4 N 0.005891 -0.052108 0.258801 6.920440 0.240307 -0.095798 5 C -0.000205 0.002922 -0.053296 0.240307 4.240292 0.283962 6 O 0.000000 -0.000203 0.006033 -0.095798 0.283962 8.216948 7 O 0.000010 -0.000267 -0.000410 -0.067254 0.565215 -0.072620 8 O -0.072704 0.563981 -0.067227 -0.000446 -0.000269 0.000010 9 C 0.196872 -0.017840 0.004901 -0.000445 0.000011 0.000000 10 H -0.034032 0.004315 -0.000105 -0.000001 0.000000 0.000000 11 C -0.037740 -0.005239 -0.000375 0.000058 -0.000002 0.000000 12 H -0.032194 -0.006968 0.000196 -0.000010 0.000001 0.000000 13 H 0.000319 0.000089 -0.000017 0.000014 0.000000 0.000000 14 H -0.003664 0.003550 -0.000010 0.000010 0.000000 0.000000 15 H 0.002883 0.000083 0.000003 0.000000 0.000000 0.000000 16 C 0.000000 0.000011 -0.000454 0.004924 -0.017791 0.196171 17 H 0.000000 0.000001 -0.000010 0.000213 -0.006647 -0.032752 18 C 0.000000 -0.000002 0.000061 -0.000383 -0.004906 -0.038091 19 H 0.000000 0.000000 0.000000 -0.000111 0.004336 -0.034898 20 H 0.000000 0.000000 0.000014 -0.000016 0.000075 0.000204 21 H 0.000000 0.000000 0.000000 0.000003 0.000080 0.002911 22 H 0.000000 0.000000 0.000009 -0.000010 0.003415 -0.003595 7 8 9 10 11 12 1 O 0.000010 -0.072704 0.196872 -0.034032 -0.037740 -0.032194 2 C -0.000267 0.563981 -0.017840 0.004315 -0.005239 -0.006968 3 N -0.000410 -0.067227 0.004901 -0.000105 -0.000375 0.000196 4 N -0.067254 -0.000446 -0.000445 -0.000001 0.000058 -0.000010 5 C 0.565215 -0.000269 0.000011 0.000000 -0.000002 0.000001 6 O -0.072620 0.000010 0.000000 0.000000 0.000000 0.000000 7 O 8.000514 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 8.007307 -0.001594 0.000390 -0.003264 0.014207 9 C 0.000000 -0.001594 4.835361 0.384699 0.370756 0.369277 10 H 0.000000 0.000390 0.384699 0.547293 -0.041639 -0.033588 11 C 0.000000 -0.003264 0.370756 -0.041639 5.108682 -0.040635 12 H 0.000000 0.014207 0.369277 -0.033588 -0.040635 0.548876 13 H 0.000000 0.000073 -0.032741 -0.004678 0.376034 0.004726 14 H 0.000000 0.004312 -0.029962 0.004402 0.376910 -0.005240 15 H 0.000000 0.000002 -0.025893 -0.000653 0.360211 0.000381 16 C -0.001643 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.014373 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.003287 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000401 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000071 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.004161 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000319 -0.003664 0.002883 0.000000 0.000000 0.000000 2 C 0.000089 0.003550 0.000083 0.000011 0.000001 -0.000002 3 N -0.000017 -0.000010 0.000003 -0.000454 -0.000010 0.000061 4 N 0.000014 0.000010 0.000000 0.004924 0.000213 -0.000383 5 C 0.000000 0.000000 0.000000 -0.017791 -0.006647 -0.004906 6 O 0.000000 0.000000 0.000000 0.196171 -0.032752 -0.038091 7 O 0.000000 0.000000 0.000000 -0.001643 0.014373 -0.003287 8 O 0.000073 0.004312 0.000002 0.000000 0.000000 0.000000 9 C -0.032741 -0.029962 -0.025893 0.000000 0.000000 0.000000 10 H -0.004678 0.004402 -0.000653 0.000000 0.000000 0.000000 11 C 0.376034 0.376910 0.360211 0.000000 0.000000 0.000000 12 H 0.004726 -0.005240 0.000381 0.000000 0.000000 0.000000 13 H 0.545079 -0.029517 -0.026304 0.000000 0.000000 0.000000 14 H -0.029517 0.531115 -0.026102 0.000000 0.000000 0.000000 15 H -0.026304 -0.026102 0.558510 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.840922 0.367540 0.372060 17 H 0.000000 0.000000 0.000000 0.367540 0.557345 -0.039889 18 C 0.000000 0.000000 0.000000 0.372060 -0.039889 5.102225 19 H 0.000000 0.000000 0.000000 0.381448 -0.035770 -0.041836 20 H 0.000000 0.000000 0.000000 -0.033167 0.004745 0.377264 21 H 0.000000 0.000000 0.000000 -0.026622 0.000331 0.360234 22 H 0.000000 0.000000 0.000000 -0.029839 -0.005241 0.379435 19 20 21 22 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000014 0.000000 0.000009 4 N -0.000111 -0.000016 0.000003 -0.000010 5 C 0.004336 0.000075 0.000080 0.003415 6 O -0.034898 0.000204 0.002911 -0.003595 7 O 0.000401 0.000071 0.000000 0.004161 8 O 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.381448 -0.033167 -0.026622 -0.029839 17 H -0.035770 0.004745 0.000331 -0.005241 18 C -0.041836 0.377264 0.360234 0.379435 19 H 0.568126 -0.004793 -0.000646 0.004424 20 H -0.004793 0.538204 -0.026142 -0.027903 21 H -0.000646 -0.026142 0.557599 -0.025058 22 H 0.004424 -0.027903 -0.025058 0.513072 Mulliken atomic charges: 1 1 O -0.424959 2 C 0.743359 3 N -0.204425 4 N -0.214080 5 C 0.742501 6 O -0.428282 7 O -0.439264 8 O -0.444778 9 C -0.053401 10 H 0.173597 11 C -0.463759 12 H 0.180972 13 H 0.166920 14 H 0.174197 15 H 0.156880 16 C -0.053558 17 H 0.175761 18 C -0.462885 19 H 0.159320 20 H 0.171443 21 H 0.157309 22 H 0.187130 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.424959 2 C 0.743359 3 N -0.204425 4 N -0.214080 5 C 0.742501 6 O -0.428282 7 O -0.439264 8 O -0.444778 9 C 0.301168 10 H 0.000000 11 C 0.034239 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.281523 17 H 0.000000 18 C 0.052998 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.922639 2 C 1.364761 3 N -0.225486 4 N -0.233516 5 C 1.362869 6 O -0.928043 7 O -0.738800 8 O -0.745288 9 C 0.579565 10 H -0.032095 11 C -0.003094 12 H -0.014384 13 H 0.000272 14 H 0.010577 15 H -0.007786 16 C 0.586153 17 H -0.019832 18 C -0.008043 19 H -0.045710 20 H 0.005136 21 H -0.005660 22 H 0.021043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.922639 2 C 1.364761 3 N -0.225486 4 N -0.233516 5 C 1.362869 6 O -0.928043 7 O -0.738800 8 O -0.745288 9 C 0.533086 10 H 0.000000 11 C -0.000031 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.520612 17 H 0.000000 18 C 0.012477 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3322.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0165 Y= 0.0110 Z= 0.3145 Tot= 0.3151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4710 YY= -77.9168 ZZ= -68.2449 XY= 7.6979 XZ= 4.3949 YZ= -2.1755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7399 YY= -14.7059 ZZ= -5.0340 XY= 7.6979 XZ= 4.3949 YZ= -2.1755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1620 YYY= 0.0233 ZZZ= 0.9205 XYY= -0.0818 XXY= 0.0496 XXZ= 3.9450 XZZ= -0.0917 YZZ= 0.0242 YYZ= 0.3659 XYZ= 0.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3106.9895 YYYY= -385.5614 ZZZZ= -216.1422 XXXY= 50.2007 XXXZ= 71.9947 YYYX= 22.6980 YYYZ= -3.6370 ZZZX= 16.7267 ZZZY= 8.3187 XXYY= -701.7125 XXZZ= -628.8889 YYZZ= -94.0553 XXYZ= -7.0201 YYXZ= 14.7087 ZZXY= -5.9757 N-N= 7.001356534385D+02 E-N=-2.907720123208D+03 KE= 6.392677796948D+02 Exact polarizability: 126.713 -3.462 79.957 3.427 2.316 65.444 Approx polarizability: 137.825 -14.139 138.447 5.172 9.727 97.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000199095 -0.000332711 -0.000737953 2 6 0.000178157 0.000809764 0.001048625 3 7 0.000087002 -0.000062288 -0.000151090 4 7 0.000085901 -0.000101986 -0.000191217 5 6 0.000168482 0.000836527 0.001020245 6 8 -0.000203846 -0.000345547 -0.000719115 7 8 0.000028817 -0.000370683 -0.000772806 8 8 0.000029612 -0.000364862 -0.000777471 9 6 -0.000016742 -0.000050906 0.000722652 10 1 -0.000017195 -0.000150197 -0.000122967 11 6 0.000013438 0.000047506 -0.000081834 12 1 0.000029022 0.000127397 0.000047088 13 1 -0.000010171 0.000098286 0.000044197 14 1 -0.000101220 -0.000130238 -0.000067391 15 1 0.000013699 0.000018299 0.000111302 16 6 0.000002840 -0.000046438 0.000719860 17 1 0.000023314 0.000130287 0.000037133 18 6 -0.000000761 0.000043819 -0.000090948 19 1 -0.000014398 -0.000161373 -0.000147715 20 1 -0.000013646 0.000097945 0.000053039 21 1 0.000011832 0.000027004 0.000111143 22 1 -0.000095042 -0.000119606 -0.000054777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048625 RMS 0.000343538 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= 7.1857919471D-04 Isotropic polarizability= 90.71 Bohr**3. 1 2 3 1 0.126739D+03 2 -0.346410D+01 0.799569D+02 3 0.342640D+01 0.231633D+01 0.654416D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.9357925428D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 5.8375332550D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8118377511D-05 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.682054D-03 K= 2 block: 1 2 1 0.263724D-02 2 0.165577D-02 0.122690D-02 K= 3 block: 1 2 3 1 -0.645794D-03 2 -0.291899D-02 0.163949D-02 3 -0.698409D-03 -0.127408D-02 0.967925D-03 Full mass-weighted force constant matrix: Low frequencies --- -13.5692 -3.7453 -0.0009 -0.0002 0.0005 4.7012 Low frequencies --- 12.4423 38.1317 60.6502 Diagonal vibrational polarizability: 52.7381349 84.5454544 484.2758915 Diagonal vibrational hyperpolarizability: 0.0200207 0.2637282 0.6147281 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 -- 12.4423 38.1317 60.4229 Red. masses -- 4.2236 3.4016 3.8587 Frc consts -- 0.0004 0.0029 0.0083 IR Inten -- 2.9351 1.8516 0.0000 Raman Activ -- 0.0000 0.0000 1.2514 Depolar (P) -- 0.7210 0.6007 0.7167 Depolar (U) -- 0.8379 0.7505 0.8349 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.08 -0.07 -0.01 0.05 -0.03 -0.03 -0.08 0.03 2 6 0.01 0.01 0.08 -0.03 0.07 -0.04 -0.05 -0.08 0.07 3 7 0.01 0.01 0.08 -0.02 0.09 -0.07 -0.05 -0.03 0.00 4 7 0.01 0.01 0.08 -0.02 0.09 -0.07 0.05 0.02 0.00 5 6 0.01 0.01 0.08 -0.03 0.07 -0.04 0.05 0.08 -0.07 6 8 0.01 0.08 -0.07 -0.01 0.05 -0.03 0.03 0.08 -0.03 7 8 0.01 -0.04 0.20 -0.04 0.05 -0.03 0.07 0.11 -0.12 8 8 0.01 -0.04 0.20 -0.04 0.05 -0.03 -0.07 -0.11 0.12 9 6 0.01 0.08 -0.09 -0.02 -0.03 0.08 -0.03 -0.05 -0.06 10 1 0.03 0.21 -0.20 -0.04 0.05 0.03 0.00 -0.16 0.02 11 6 -0.04 -0.13 -0.18 0.11 -0.22 0.08 -0.14 0.18 -0.03 12 1 0.03 0.12 0.07 -0.09 -0.01 0.22 0.00 -0.08 -0.23 13 1 -0.05 -0.17 -0.33 0.18 -0.23 -0.07 -0.17 0.21 0.15 14 1 -0.05 -0.26 -0.06 0.14 -0.30 0.13 -0.19 0.30 -0.11 15 1 -0.04 -0.11 -0.20 0.11 -0.27 0.17 -0.14 0.19 -0.12 16 6 0.01 0.08 -0.09 -0.02 -0.03 0.08 0.03 0.05 0.06 17 1 0.03 0.12 0.07 -0.09 -0.01 0.22 0.00 0.08 0.23 18 6 -0.04 -0.13 -0.18 0.11 -0.22 0.08 0.14 -0.18 0.03 19 1 0.03 0.21 -0.20 -0.04 0.05 0.03 0.00 0.16 -0.02 20 1 -0.05 -0.17 -0.33 0.18 -0.23 -0.07 0.17 -0.21 -0.15 21 1 -0.04 -0.11 -0.20 0.11 -0.27 0.17 0.14 -0.19 0.12 22 1 -0.05 -0.26 -0.06 0.14 -0.30 0.13 0.19 -0.30 0.11 4 5 6 A A A Frequencies -- 64.7477 75.3516 94.8279 Red. masses -- 5.1157 4.1514 5.3051 Frc consts -- 0.0126 0.0139 0.0281 IR Inten -- 2.9863 0.0000 0.0000 Raman Activ -- 0.0000 1.1582 2.2776 Depolar (P) -- 0.7340 0.7238 0.4035 Depolar (U) -- 0.8466 0.8398 0.5750 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 -0.05 0.13 0.12 0.02 -0.02 0.03 -0.03 0.24 2 6 -0.01 0.07 0.05 0.03 0.06 0.03 0.00 0.07 0.09 3 7 0.02 0.12 0.13 0.06 0.17 0.14 0.02 0.10 0.10 4 7 0.02 0.12 0.13 -0.06 -0.17 -0.14 -0.02 -0.10 -0.10 5 6 -0.01 0.07 0.05 -0.03 -0.06 -0.03 0.00 -0.07 -0.09 6 8 0.10 -0.05 0.13 -0.12 -0.02 0.02 -0.03 0.03 -0.24 7 8 -0.11 0.10 -0.11 0.07 -0.03 -0.03 0.03 -0.12 0.07 8 8 -0.11 0.10 -0.11 -0.07 0.03 0.03 -0.03 0.12 -0.07 9 6 0.08 -0.14 -0.07 0.11 -0.09 -0.04 0.03 -0.01 0.03 10 1 0.23 -0.21 -0.08 0.16 -0.25 0.07 0.14 0.04 -0.06 11 6 -0.07 -0.08 -0.12 0.14 0.09 0.03 -0.19 -0.08 -0.09 12 1 0.05 -0.17 -0.17 0.02 -0.14 -0.21 0.08 0.00 0.05 13 1 -0.03 -0.05 0.00 0.24 0.15 0.20 -0.24 -0.09 -0.09 14 1 -0.23 0.00 -0.11 0.07 0.26 -0.08 -0.32 -0.12 0.01 15 1 -0.07 -0.17 -0.27 0.13 -0.02 0.01 -0.19 -0.06 -0.27 16 6 0.08 -0.14 -0.07 -0.11 0.09 0.04 -0.03 0.01 -0.03 17 1 0.05 -0.17 -0.17 -0.02 0.14 0.21 -0.08 0.00 -0.05 18 6 -0.07 -0.08 -0.12 -0.14 -0.09 -0.03 0.19 0.08 0.09 19 1 0.23 -0.21 -0.08 -0.16 0.25 -0.07 -0.14 -0.04 0.06 20 1 -0.03 -0.05 -0.01 -0.24 -0.15 -0.21 0.24 0.09 0.09 21 1 -0.07 -0.17 -0.27 -0.13 0.02 -0.01 0.19 0.06 0.27 22 1 -0.23 0.00 -0.11 -0.07 -0.26 0.08 0.32 0.12 -0.01 7 8 9 A A A Frequencies -- 95.6122 206.8083 215.9408 Red. masses -- 3.4944 4.5876 1.3270 Frc consts -- 0.0188 0.1156 0.0365 IR Inten -- 2.1635 5.6579 0.0000 Raman Activ -- 0.0000 0.0000 1.2837 Depolar (P) -- 0.3995 0.4886 0.6605 Depolar (U) -- 0.5709 0.6565 0.7955 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.01 0.12 -0.01 0.01 -0.09 0.00 0.03 0.01 2 6 0.04 -0.01 -0.01 -0.03 -0.03 0.03 0.01 0.02 0.01 3 7 0.03 -0.08 -0.01 -0.03 -0.11 0.26 -0.01 -0.04 -0.04 4 7 0.03 -0.08 -0.01 -0.03 -0.11 0.26 0.01 0.04 0.04 5 6 0.04 -0.01 -0.01 -0.03 -0.03 0.03 -0.01 -0.02 -0.01 6 8 -0.04 -0.01 0.12 -0.01 0.01 -0.09 0.00 -0.03 -0.01 7 8 0.12 0.06 -0.12 -0.06 0.04 -0.14 -0.06 -0.03 -0.03 8 8 0.12 0.06 -0.12 -0.06 0.04 -0.14 0.06 0.03 0.03 9 6 -0.02 0.11 0.06 0.00 0.06 -0.04 -0.01 -0.03 -0.01 10 1 -0.05 0.28 -0.06 -0.08 0.11 -0.04 0.04 -0.08 0.01 11 6 -0.12 -0.08 -0.04 0.13 0.01 0.00 -0.01 -0.02 -0.01 12 1 0.08 0.17 0.23 0.02 0.08 0.03 -0.06 -0.05 -0.06 13 1 -0.25 -0.15 -0.21 -0.02 -0.07 -0.16 0.32 0.11 0.16 14 1 -0.08 -0.26 0.10 0.40 -0.15 0.01 -0.32 0.21 -0.05 15 1 -0.12 0.05 -0.07 0.14 0.23 0.22 -0.03 -0.40 -0.13 16 6 -0.02 0.11 0.06 0.00 0.06 -0.04 0.01 0.03 0.01 17 1 0.08 0.17 0.23 0.02 0.08 0.03 0.06 0.05 0.06 18 6 -0.12 -0.08 -0.04 0.13 0.01 0.00 0.01 0.02 0.01 19 1 -0.05 0.28 -0.06 -0.08 0.11 -0.04 -0.04 0.08 -0.01 20 1 -0.25 -0.15 -0.21 -0.02 -0.07 -0.16 -0.32 -0.11 -0.16 21 1 -0.12 0.05 -0.07 0.14 0.23 0.22 0.03 0.40 0.13 22 1 -0.08 -0.26 0.10 0.41 -0.15 0.01 0.32 -0.21 0.05 10 11 12 A A A Frequencies -- 227.3959 247.8927 318.5879 Red. masses -- 1.3522 5.0348 2.3848 Frc consts -- 0.0412 0.1823 0.1426 IR Inten -- 4.0518 0.0000 0.0000 Raman Activ -- 0.0000 6.5767 1.0229 Depolar (P) -- 0.5849 0.3482 0.1602 Depolar (U) -- 0.7381 0.5166 0.2761 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.04 0.02 -0.14 0.06 -0.10 -0.04 0.09 -0.03 2 6 0.00 0.00 -0.01 -0.12 0.01 -0.01 -0.03 0.07 0.02 3 7 0.01 0.06 -0.04 -0.03 0.09 0.11 -0.02 -0.02 -0.01 4 7 0.01 0.06 -0.04 0.03 -0.09 -0.11 0.02 0.02 0.01 5 6 0.00 0.00 -0.01 0.12 -0.01 0.01 0.03 -0.07 -0.02 6 8 0.03 -0.04 0.02 0.14 -0.06 0.10 0.04 -0.09 0.03 7 8 -0.05 -0.03 0.02 0.19 -0.02 0.09 -0.02 -0.09 -0.03 8 8 -0.05 -0.03 0.02 -0.19 0.02 -0.09 0.02 0.09 0.03 9 6 0.03 -0.01 0.01 -0.16 0.06 0.02 -0.07 -0.14 -0.04 10 1 0.01 0.02 0.00 -0.21 0.08 0.02 0.05 -0.31 0.05 11 6 -0.01 0.02 0.00 -0.05 -0.01 0.05 -0.04 -0.02 0.01 12 1 0.07 0.01 0.02 -0.19 0.07 0.08 -0.24 -0.21 -0.20 13 1 -0.37 -0.11 -0.14 0.24 0.07 0.09 -0.27 -0.09 0.01 14 1 0.29 -0.21 0.04 -0.23 0.12 0.02 0.18 -0.10 -0.03 15 1 0.02 0.42 0.09 -0.07 -0.33 0.04 -0.02 0.25 0.11 16 6 0.03 -0.01 0.01 0.16 -0.06 -0.02 0.07 0.14 0.04 17 1 0.07 0.01 0.02 0.19 -0.07 -0.08 0.24 0.21 0.20 18 6 -0.01 0.02 0.00 0.05 0.01 -0.05 0.04 0.02 -0.01 19 1 0.01 0.02 0.00 0.21 -0.08 -0.02 -0.05 0.31 -0.05 20 1 -0.37 -0.11 -0.14 -0.24 -0.07 -0.09 0.27 0.09 -0.01 21 1 0.02 0.42 0.09 0.07 0.33 -0.04 0.02 -0.25 -0.11 22 1 0.29 -0.21 0.04 0.23 -0.12 -0.02 -0.18 0.10 0.03 13 14 15 A A A Frequencies -- 322.1957 379.4599 420.5961 Red. masses -- 2.6542 5.0577 3.9364 Frc consts -- 0.1623 0.4291 0.4103 IR Inten -- 29.4986 0.0000 8.6229 Raman Activ -- 0.0000 0.5890 0.0000 Depolar (P) -- 0.1861 0.5471 0.3655 Depolar (U) -- 0.3138 0.7073 0.5353 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.08 -0.02 -0.02 0.01 0.14 -0.05 -0.05 0.19 2 6 0.00 0.05 0.01 -0.08 0.03 0.14 -0.06 0.00 0.05 3 7 -0.02 -0.05 0.01 -0.12 -0.14 -0.07 -0.09 -0.04 -0.09 4 7 -0.02 -0.05 0.01 0.12 0.14 0.07 -0.09 -0.04 -0.09 5 6 0.00 0.05 0.01 0.08 -0.03 -0.14 -0.06 0.00 0.05 6 8 -0.03 0.08 -0.02 0.02 -0.01 -0.14 -0.05 -0.05 0.19 7 8 0.12 0.09 0.03 0.15 -0.08 0.01 0.02 0.04 0.04 8 8 0.12 0.08 0.03 -0.15 0.08 -0.01 0.02 0.04 0.04 9 6 -0.05 -0.15 -0.04 0.01 0.06 -0.10 -0.02 0.03 -0.12 10 1 0.06 -0.32 0.05 0.06 0.05 -0.12 0.04 0.02 -0.13 11 6 -0.03 -0.02 0.01 0.17 0.02 -0.08 0.15 0.02 -0.09 12 1 -0.22 -0.22 -0.21 0.04 0.06 -0.11 0.03 0.04 -0.14 13 1 -0.25 -0.08 0.01 0.30 0.03 -0.17 0.31 0.04 -0.18 14 1 0.18 -0.09 -0.04 0.32 0.01 -0.14 0.33 0.03 -0.18 15 1 -0.02 0.24 0.10 0.16 -0.04 0.17 0.15 -0.06 0.20 16 6 -0.05 -0.15 -0.04 -0.01 -0.06 0.10 -0.02 0.03 -0.12 17 1 -0.22 -0.22 -0.21 -0.04 -0.06 0.11 0.04 0.04 -0.14 18 6 -0.03 -0.02 0.01 -0.17 -0.02 0.08 0.15 0.02 -0.09 19 1 0.06 -0.33 0.05 -0.06 -0.05 0.12 0.04 0.02 -0.13 20 1 -0.25 -0.08 0.01 -0.30 -0.03 0.17 0.31 0.04 -0.18 21 1 -0.02 0.24 0.10 -0.16 0.04 -0.17 0.15 -0.06 0.20 22 1 0.18 -0.09 -0.04 -0.32 -0.01 0.14 0.33 0.03 -0.18 16 17 18 A A A Frequencies -- 459.0744 581.1555 617.4654 Red. masses -- 5.3883 5.8934 7.8709 Frc consts -- 0.6691 1.1727 1.7681 IR Inten -- 0.0000 5.6568 0.0000 Raman Activ -- 3.9203 0.0000 0.8604 Depolar (P) -- 0.3639 0.5611 0.6921 Depolar (U) -- 0.5336 0.7189 0.8181 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.08 -0.08 -0.10 -0.06 0.03 -0.06 0.02 0.18 2 6 0.02 0.11 -0.02 0.05 -0.08 -0.01 0.05 0.13 -0.27 3 7 0.02 -0.11 -0.14 0.19 0.23 0.09 0.26 0.06 -0.13 4 7 -0.02 0.11 0.14 0.19 0.23 0.09 -0.26 -0.06 0.13 5 6 -0.02 -0.11 0.02 0.05 -0.08 -0.01 -0.05 -0.13 0.27 6 8 -0.12 -0.08 0.08 -0.10 -0.06 0.03 0.06 -0.02 -0.18 7 8 0.22 -0.01 -0.02 0.08 -0.07 -0.03 0.11 0.09 -0.09 8 8 -0.22 0.01 0.02 0.08 -0.07 -0.03 -0.11 -0.09 0.09 9 6 0.14 0.01 0.11 -0.22 0.01 -0.08 -0.13 0.02 -0.05 10 1 0.11 0.04 0.10 -0.17 -0.04 -0.07 0.03 -0.09 -0.04 11 6 -0.08 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.03 12 1 0.10 0.00 0.15 -0.19 0.00 -0.12 -0.16 -0.01 -0.16 13 1 -0.25 -0.03 0.12 0.17 0.02 -0.09 0.16 0.02 -0.13 14 1 -0.28 -0.03 0.17 0.19 0.02 -0.12 0.19 -0.01 -0.11 15 1 -0.07 0.08 -0.28 -0.02 -0.10 0.35 0.00 -0.08 0.26 16 6 -0.14 -0.01 -0.11 -0.22 0.01 -0.08 0.13 -0.02 0.05 17 1 -0.10 0.00 -0.15 -0.19 0.00 -0.12 0.16 0.01 0.16 18 6 0.08 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.03 19 1 -0.11 -0.04 -0.10 -0.17 -0.04 -0.07 -0.03 0.09 0.04 20 1 0.25 0.03 -0.12 0.17 0.02 -0.09 -0.16 -0.02 0.13 21 1 0.07 -0.08 0.28 -0.02 -0.10 0.35 0.00 0.08 -0.26 22 1 0.28 0.03 -0.17 0.19 0.02 -0.12 -0.19 0.01 0.11 19 20 21 A A A Frequencies -- 642.9100 793.7971 808.0454 Red. masses -- 7.7370 1.4271 1.2956 Frc consts -- 1.8842 0.5298 0.4984 IR Inten -- 15.3984 0.0000 9.6259 Raman Activ -- 0.0000 4.6183 0.0000 Depolar (P) -- 0.7459 0.2213 0.2863 Depolar (U) -- 0.8544 0.3624 0.4451 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.19 0.09 -0.01 0.06 0.02 0.01 -0.01 -0.02 2 6 0.10 0.04 0.07 0.04 -0.05 0.03 -0.01 0.00 0.06 3 7 0.28 -0.19 -0.10 0.00 0.00 0.01 0.03 -0.02 -0.02 4 7 0.28 -0.19 -0.10 0.00 0.00 -0.01 0.03 -0.02 -0.02 5 6 0.10 0.04 0.07 -0.04 0.05 -0.03 -0.01 0.00 0.06 6 8 -0.02 0.19 0.09 0.01 -0.06 -0.02 0.01 -0.01 -0.02 7 8 -0.23 -0.04 -0.03 0.00 0.05 0.04 -0.01 0.04 0.00 8 8 -0.23 -0.04 -0.03 0.00 -0.05 -0.04 -0.01 0.04 0.00 9 6 -0.07 0.03 -0.02 0.02 0.05 0.02 -0.02 -0.05 -0.03 10 1 0.15 -0.21 0.07 0.10 -0.28 0.25 -0.06 0.26 -0.26 11 6 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 12 1 -0.28 -0.07 -0.23 -0.11 -0.06 -0.35 0.06 0.05 0.34 13 1 0.04 -0.02 -0.11 0.04 -0.04 -0.29 -0.05 0.04 0.31 14 1 0.08 -0.07 0.00 -0.08 -0.20 0.22 0.09 0.21 -0.24 15 1 -0.01 -0.03 0.13 0.00 -0.09 -0.08 -0.01 0.10 0.10 16 6 -0.07 0.03 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 -0.03 17 1 -0.28 -0.07 -0.23 0.11 0.06 0.35 0.06 0.05 0.34 18 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 19 1 0.15 -0.21 0.07 -0.10 0.28 -0.25 -0.06 0.26 -0.26 20 1 0.04 -0.02 -0.11 -0.04 0.04 0.29 -0.05 0.04 0.31 21 1 -0.01 -0.03 0.13 0.00 0.09 0.08 -0.01 0.10 0.10 22 1 0.08 -0.07 0.00 0.08 0.20 -0.22 0.09 0.21 -0.24 22 23 24 A A A Frequencies -- 814.5108 863.6143 867.7738 Red. masses -- 7.5642 3.1897 3.0683 Frc consts -- 2.9567 1.4016 1.3613 IR Inten -- 32.8972 0.0000 0.0000 Raman Activ -- 0.0000 3.4984 17.2922 Depolar (P) -- 0.5118 0.7060 0.1859 Depolar (U) -- 0.6771 0.8277 0.3135 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.11 -0.03 -0.13 -0.02 0.14 -0.09 -0.06 2 6 -0.05 -0.20 0.43 -0.12 0.09 -0.14 0.04 0.03 0.08 3 7 -0.01 0.09 -0.14 -0.06 0.00 0.02 0.03 -0.01 -0.03 4 7 -0.01 0.09 -0.14 0.06 0.00 -0.02 -0.03 0.01 0.03 5 6 -0.05 -0.20 0.43 0.12 -0.09 0.14 -0.04 -0.03 -0.08 6 8 -0.02 0.01 -0.11 0.03 0.13 0.02 -0.14 0.09 0.06 7 8 0.03 0.05 -0.11 -0.02 -0.09 -0.08 0.01 -0.06 -0.01 8 8 0.03 0.05 -0.11 0.02 0.09 0.08 -0.01 0.06 0.01 9 6 0.03 0.03 0.02 0.04 0.01 0.04 -0.11 0.05 -0.07 10 1 -0.01 -0.15 0.18 -0.15 -0.13 0.24 -0.08 -0.03 -0.01 11 6 0.02 0.02 0.00 0.04 0.04 -0.01 -0.10 0.01 0.08 12 1 -0.02 -0.03 -0.20 0.13 -0.02 -0.20 0.08 0.05 -0.24 13 1 -0.01 -0.03 -0.18 0.03 -0.03 -0.30 0.16 0.01 -0.20 14 1 -0.11 -0.14 0.19 -0.13 -0.19 0.26 0.07 -0.13 0.11 15 1 0.02 -0.04 -0.13 0.03 -0.08 -0.21 -0.11 -0.21 0.44 16 6 0.03 0.03 0.02 -0.04 -0.01 -0.04 0.11 -0.05 0.07 17 1 -0.02 -0.03 -0.20 -0.13 0.02 0.20 -0.08 -0.05 0.24 18 6 0.02 0.02 0.00 -0.04 -0.04 0.01 0.10 -0.01 -0.08 19 1 -0.01 -0.15 0.18 0.15 0.13 -0.24 0.08 0.03 0.01 20 1 -0.01 -0.03 -0.18 -0.03 0.03 0.30 -0.16 -0.01 0.20 21 1 0.02 -0.04 -0.13 -0.03 0.08 0.21 0.11 0.21 -0.44 22 1 -0.11 -0.14 0.19 0.13 0.19 -0.26 -0.07 0.13 -0.11 25 26 27 A A A Frequencies -- 880.1643 944.9580 975.3679 Red. masses -- 3.2269 3.4335 4.7715 Frc consts -- 1.4729 1.8064 2.6745 IR Inten -- 37.9074 9.7287 0.0000 Raman Activ -- 0.0000 0.0000 8.3501 Depolar (P) -- 0.3410 0.6838 0.6480 Depolar (U) -- 0.5085 0.8122 0.7864 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 -0.12 -0.06 -0.09 -0.11 -0.03 -0.06 -0.08 -0.05 2 6 -0.01 0.07 0.02 -0.09 0.06 -0.01 -0.03 -0.04 0.20 3 7 0.02 -0.06 -0.02 0.14 -0.03 0.00 0.22 0.03 -0.11 4 7 0.02 -0.06 -0.02 0.14 -0.03 0.00 -0.22 -0.03 0.11 5 6 -0.01 0.07 0.02 -0.09 0.06 -0.01 0.03 0.04 -0.20 6 8 0.14 -0.12 -0.06 -0.09 -0.11 -0.03 0.06 0.08 0.05 7 8 -0.02 0.10 0.04 -0.01 0.10 0.06 0.01 -0.07 0.01 8 8 -0.02 0.10 0.04 -0.01 0.10 0.06 -0.01 0.07 -0.01 9 6 -0.09 0.04 -0.06 -0.01 -0.04 0.07 -0.06 -0.04 0.08 10 1 -0.11 -0.03 0.01 -0.30 -0.03 0.19 -0.29 -0.03 0.17 11 6 -0.09 0.01 0.07 0.10 0.04 -0.07 0.10 0.04 -0.09 12 1 0.14 0.05 -0.24 0.03 -0.03 0.08 -0.07 -0.03 0.13 13 1 0.15 0.01 -0.23 -0.07 -0.02 -0.14 -0.07 -0.01 -0.10 14 1 0.04 -0.15 0.15 -0.14 -0.04 0.10 -0.10 0.01 0.02 15 1 -0.10 -0.22 0.38 0.10 0.07 -0.45 0.10 0.09 -0.41 16 6 -0.09 0.04 -0.06 -0.01 -0.04 0.07 0.06 0.04 -0.08 17 1 0.14 0.05 -0.24 0.03 -0.03 0.08 0.07 0.03 -0.13 18 6 -0.09 0.01 0.07 0.10 0.04 -0.07 -0.10 -0.04 0.09 19 1 -0.11 -0.03 0.01 -0.30 -0.03 0.19 0.29 0.03 -0.17 20 1 0.15 0.01 -0.23 -0.07 -0.02 -0.14 0.07 0.01 0.10 21 1 -0.10 -0.22 0.38 0.10 0.07 -0.45 -0.10 -0.09 0.41 22 1 0.04 -0.15 0.15 -0.14 -0.04 0.10 0.10 -0.01 -0.02 28 29 30 A A A Frequencies -- 1048.1287 1050.8990 1127.9186 Red. masses -- 4.4201 4.4228 1.9671 Frc consts -- 2.8610 2.8779 1.4745 IR Inten -- 0.0000 112.7764 74.4625 Raman Activ -- 20.2315 0.0000 0.0000 Depolar (P) -- 0.6938 0.7151 0.1664 Depolar (U) -- 0.8192 0.8339 0.2854 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.00 -0.02 0.17 0.01 0.01 -0.03 0.01 -0.03 2 6 -0.09 -0.03 0.05 0.08 0.00 0.02 0.00 0.00 0.00 3 7 0.11 0.03 -0.05 -0.09 0.00 -0.01 0.01 0.00 0.00 4 7 -0.11 -0.03 0.05 -0.09 0.00 -0.01 0.01 0.00 0.00 5 6 0.09 0.03 -0.05 0.08 0.00 0.02 0.00 0.00 0.00 6 8 0.15 0.00 0.02 0.17 0.01 0.01 -0.03 0.01 -0.03 7 8 -0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 8 8 0.01 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 9 6 0.23 0.01 -0.13 -0.24 -0.01 0.14 0.06 -0.06 0.13 10 1 0.17 0.09 -0.18 -0.15 -0.09 0.18 0.05 -0.01 0.10 11 6 -0.07 -0.03 0.13 0.07 0.03 -0.13 -0.08 0.04 -0.10 12 1 0.32 0.03 -0.20 -0.33 -0.02 0.21 0.13 -0.05 0.10 13 1 0.02 -0.01 0.11 -0.01 0.02 -0.11 0.28 0.11 -0.24 14 1 0.00 -0.10 0.16 0.01 0.11 -0.18 0.27 0.00 -0.22 15 1 -0.07 -0.11 0.28 0.07 0.11 -0.27 -0.08 -0.12 0.35 16 6 -0.23 -0.01 0.13 -0.24 -0.01 0.14 0.06 -0.06 0.13 17 1 -0.32 -0.03 0.20 -0.33 -0.02 0.21 0.13 -0.05 0.10 18 6 0.07 0.03 -0.13 0.07 0.03 -0.13 -0.08 0.04 -0.10 19 1 -0.17 -0.09 0.18 -0.15 -0.09 0.18 0.05 -0.01 0.10 20 1 -0.02 0.01 -0.11 -0.01 0.02 -0.11 0.28 0.11 -0.24 21 1 0.07 0.11 -0.28 0.07 0.11 -0.27 -0.08 -0.12 0.35 22 1 0.00 0.10 -0.16 0.01 0.11 -0.18 0.27 0.00 -0.22 31 32 33 A A A Frequencies -- 1128.5312 1208.5703 1209.4916 Red. masses -- 1.9497 1.7378 1.7522 Frc consts -- 1.4630 1.4956 1.5102 IR Inten -- 0.0000 0.0000 18.6926 Raman Activ -- 12.2591 3.8579 0.0000 Depolar (P) -- 0.1705 0.7445 0.7496 Depolar (U) -- 0.2913 0.8536 0.8569 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.03 0.01 -0.05 -0.02 0.00 -0.05 -0.02 2 6 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.05 -0.01 -0.01 3 7 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 4 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 5 6 0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 -0.01 6 8 0.02 -0.01 0.03 -0.01 0.05 0.02 0.00 -0.05 -0.02 7 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 8 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 9 6 0.06 -0.06 0.13 0.02 0.12 0.05 0.02 0.12 0.05 10 1 0.07 -0.02 0.09 0.28 -0.16 0.16 0.29 -0.16 0.16 11 6 -0.08 0.04 -0.10 -0.01 -0.09 -0.03 -0.01 -0.09 -0.03 12 1 0.12 -0.05 0.10 -0.24 0.01 -0.23 -0.23 0.01 -0.23 13 1 0.28 0.11 -0.24 -0.02 -0.01 0.30 -0.02 -0.01 0.30 14 1 0.27 0.00 -0.23 0.06 0.16 -0.27 0.06 0.16 -0.27 15 1 -0.08 -0.12 0.35 0.00 0.17 0.08 0.00 0.17 0.09 16 6 -0.06 0.06 -0.13 -0.02 -0.12 -0.05 0.02 0.12 0.05 17 1 -0.12 0.05 -0.10 0.24 -0.01 0.23 -0.23 0.01 -0.23 18 6 0.08 -0.04 0.10 0.01 0.09 0.03 -0.01 -0.09 -0.03 19 1 -0.07 0.02 -0.09 -0.28 0.16 -0.16 0.29 -0.16 0.16 20 1 -0.28 -0.11 0.24 0.02 0.01 -0.30 -0.02 -0.01 0.30 21 1 0.08 0.12 -0.35 0.00 -0.17 -0.08 0.00 0.16 0.09 22 1 -0.27 0.00 0.22 -0.06 -0.16 0.27 0.06 0.16 -0.27 34 35 36 A A A Frequencies -- 1261.0602 1272.8170 1341.6201 Red. masses -- 5.6173 5.6338 1.1397 Frc consts -- 5.2632 5.3775 1.2087 IR Inten -- 1238.8098 0.0000 50.7116 Raman Activ -- 0.0000 7.3143 0.0000 Depolar (P) -- 0.2440 0.2241 0.7390 Depolar (U) -- 0.3922 0.3662 0.8499 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 -0.11 -0.04 0.16 0.11 0.04 0.01 0.04 0.01 2 6 0.36 0.11 0.07 -0.34 -0.13 -0.04 -0.02 -0.01 0.00 3 7 -0.10 0.00 -0.01 0.05 0.02 -0.04 0.00 0.00 0.00 4 7 -0.10 0.00 -0.01 -0.05 -0.02 0.04 0.00 0.00 0.00 5 6 0.36 0.11 0.07 0.34 0.13 0.04 -0.02 -0.01 0.00 6 8 -0.13 -0.11 -0.04 -0.16 -0.11 -0.04 0.01 0.04 0.01 7 8 -0.05 0.03 0.01 -0.05 0.02 0.01 0.00 -0.01 0.00 8 8 -0.05 0.03 0.01 0.05 -0.02 -0.01 0.00 -0.01 0.00 9 6 0.06 0.02 -0.03 -0.08 -0.02 0.02 -0.01 0.00 0.00 10 1 -0.41 -0.04 0.22 0.42 0.03 -0.23 -0.39 -0.05 0.21 11 6 -0.01 -0.04 -0.02 0.01 0.04 0.02 0.00 -0.05 -0.01 12 1 -0.17 -0.03 -0.10 0.10 0.03 0.13 0.45 0.05 -0.22 13 1 -0.02 0.00 0.18 -0.01 -0.01 -0.18 -0.02 -0.02 0.13 14 1 0.01 0.03 -0.08 -0.04 -0.03 0.10 0.02 0.07 -0.12 15 1 0.00 0.06 0.03 0.01 -0.05 -0.08 0.00 0.06 0.01 16 6 0.06 0.02 -0.03 0.08 0.02 -0.02 -0.01 0.00 0.00 17 1 -0.17 -0.03 -0.10 -0.10 -0.03 -0.13 0.45 0.05 -0.22 18 6 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.00 -0.05 -0.01 19 1 -0.41 -0.04 0.22 -0.42 -0.03 0.23 -0.39 -0.05 0.21 20 1 -0.02 0.00 0.18 0.01 0.01 0.18 -0.02 -0.02 0.13 21 1 0.00 0.06 0.03 -0.01 0.05 0.08 0.00 0.06 0.01 22 1 0.01 0.03 -0.08 0.04 0.03 -0.10 0.02 0.07 -0.12 37 38 39 A A A Frequencies -- 1341.9140 1418.7444 1419.2514 Red. masses -- 1.1526 1.2766 1.2797 Frc consts -- 1.2228 1.5140 1.5187 IR Inten -- 0.0000 0.0000 15.4530 Raman Activ -- 21.6659 1.1351 0.0000 Depolar (P) -- 0.7363 0.3469 0.6020 Depolar (U) -- 0.8481 0.5151 0.7516 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.04 0.01 -0.03 -0.01 -0.02 0.03 0.01 0.02 2 6 -0.02 -0.01 0.00 0.04 0.01 0.00 -0.04 0.00 0.00 3 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.01 0.00 -0.04 -0.01 0.00 -0.04 0.00 0.00 6 8 -0.02 -0.04 -0.01 0.03 0.01 0.02 0.03 0.01 0.02 7 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 9 6 -0.01 0.00 0.00 -0.05 -0.01 0.04 0.05 0.01 -0.04 10 1 -0.38 -0.05 0.21 0.34 0.06 -0.20 -0.33 -0.06 0.20 11 6 0.00 -0.05 -0.01 0.00 -0.02 0.06 0.00 0.02 -0.06 12 1 0.45 0.05 -0.22 0.32 0.02 -0.21 -0.31 -0.02 0.20 13 1 -0.03 -0.02 0.13 0.07 -0.05 -0.21 -0.07 0.05 0.22 14 1 0.02 0.07 -0.12 0.08 0.16 -0.14 -0.09 -0.16 0.14 15 1 0.00 0.06 0.01 0.02 0.09 -0.28 -0.02 -0.09 0.28 16 6 0.01 0.00 0.00 0.05 0.01 -0.04 0.05 0.01 -0.04 17 1 -0.45 -0.05 0.22 -0.32 -0.02 0.21 -0.31 -0.02 0.20 18 6 0.00 0.05 0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 19 1 0.39 0.05 -0.21 -0.34 -0.06 0.20 -0.33 -0.06 0.20 20 1 0.03 0.02 -0.13 -0.07 0.05 0.21 -0.07 0.05 0.22 21 1 0.00 -0.06 -0.01 -0.02 -0.09 0.28 -0.02 -0.09 0.28 22 1 -0.02 -0.07 0.12 -0.08 -0.16 0.14 -0.09 -0.16 0.14 40 41 42 A A A Frequencies -- 1444.4408 1444.5832 1515.2620 Red. masses -- 1.3051 1.3098 1.0446 Frc consts -- 1.6043 1.6104 1.4132 IR Inten -- 0.0000 19.0552 19.8077 Raman Activ -- 9.2825 0.0000 0.0003 Depolar (P) -- 0.7482 0.7491 0.7217 Depolar (U) -- 0.8560 0.8565 0.8384 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 6 8 0.02 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 -0.01 0.04 0.04 0.01 -0.04 0.00 -0.02 0.01 10 1 0.24 0.02 -0.12 -0.25 -0.02 0.12 -0.04 0.12 -0.09 11 6 0.05 0.02 -0.07 -0.06 -0.02 0.07 -0.01 -0.03 -0.02 12 1 0.24 0.02 -0.12 -0.24 -0.02 0.12 -0.03 -0.05 -0.09 13 1 -0.25 0.00 0.23 0.25 0.00 -0.23 0.37 0.09 0.01 14 1 -0.25 -0.12 0.19 0.24 0.11 -0.19 -0.25 -0.08 0.16 15 1 0.03 -0.12 0.31 -0.03 0.12 -0.31 0.02 0.46 0.09 16 6 0.04 0.01 -0.04 0.04 0.01 -0.04 0.00 -0.02 0.01 17 1 -0.24 -0.02 0.12 -0.24 -0.02 0.12 -0.03 -0.05 -0.09 18 6 -0.05 -0.02 0.07 -0.06 -0.02 0.07 -0.01 -0.03 -0.02 19 1 -0.24 -0.02 0.12 -0.25 -0.02 0.12 -0.04 0.12 -0.09 20 1 0.26 0.00 -0.23 0.25 0.00 -0.23 0.37 0.09 0.01 21 1 -0.03 0.12 -0.31 -0.03 0.12 -0.31 0.02 0.46 0.09 22 1 0.25 0.12 -0.19 0.24 0.11 -0.19 -0.25 -0.08 0.16 43 44 45 A A A Frequencies -- 1515.3396 1518.8344 1518.9399 Red. masses -- 1.0440 1.0810 1.0825 Frc consts -- 1.4124 1.4693 1.4715 IR Inten -- 0.0001 7.4570 0.0001 Raman Activ -- 48.4720 0.0006 41.0520 Depolar (P) -- 0.7218 0.7298 0.7306 Depolar (U) -- 0.8384 0.8438 0.8444 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.02 -0.01 -0.01 0.01 -0.05 0.01 -0.01 0.05 10 1 0.03 -0.11 0.09 0.16 -0.36 0.19 -0.16 0.37 -0.19 11 6 0.01 0.03 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 12 1 0.02 0.04 0.08 0.18 0.14 0.38 -0.19 -0.14 -0.39 13 1 -0.37 -0.09 0.00 0.04 -0.03 -0.14 -0.03 0.04 0.14 14 1 0.26 0.08 -0.16 -0.18 0.12 -0.01 0.18 -0.12 0.02 15 1 -0.02 -0.46 -0.09 0.01 0.14 0.11 -0.01 -0.13 -0.11 16 6 0.00 -0.02 0.01 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 1 -0.02 -0.04 -0.08 0.18 0.14 0.38 0.18 0.14 0.39 18 6 -0.01 -0.03 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 19 1 -0.03 0.11 -0.09 0.16 -0.37 0.19 0.16 -0.37 0.19 20 1 0.38 0.09 0.00 0.04 -0.03 -0.14 0.03 -0.04 -0.14 21 1 0.02 0.46 0.09 0.01 0.14 0.11 0.01 0.13 0.11 22 1 -0.26 -0.08 0.16 -0.18 0.12 -0.01 -0.17 0.12 -0.02 46 47 48 A A A Frequencies -- 1535.3945 1535.4275 1647.3699 Red. masses -- 1.0602 1.0604 13.9440 Frc consts -- 1.4726 1.4730 22.2957 IR Inten -- 0.0005 15.4106 0.0000 Raman Activ -- 9.8444 0.0003 110.2587 Depolar (P) -- 0.7493 0.7493 0.2504 Depolar (U) -- 0.8567 0.8567 0.4005 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.04 0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.47 -0.43 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.47 0.43 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.04 -0.01 6 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 10 1 -0.12 0.14 -0.04 0.12 -0.14 0.04 -0.04 0.01 0.00 11 6 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 12 1 -0.13 -0.07 -0.10 0.13 0.07 0.10 -0.01 0.00 -0.01 13 1 -0.19 -0.14 -0.33 0.20 0.14 0.33 0.00 0.00 0.00 14 1 -0.28 0.33 -0.13 0.28 -0.33 0.14 -0.01 0.00 0.00 15 1 0.02 0.01 0.24 -0.02 0.00 -0.24 0.00 0.01 0.00 16 6 -0.03 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 17 1 0.13 0.07 0.10 0.13 0.07 0.10 0.01 0.00 0.01 18 6 -0.03 0.01 -0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 19 1 0.12 -0.14 0.04 0.12 -0.14 0.04 0.04 -0.01 0.00 20 1 0.19 0.14 0.33 0.19 0.14 0.33 0.00 0.00 0.00 21 1 -0.02 -0.01 -0.24 -0.02 0.00 -0.24 0.00 -0.01 0.00 22 1 0.28 -0.33 0.14 0.28 -0.33 0.13 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1839.2143 1852.2897 3063.9035 Red. masses -- 11.9709 11.9647 1.0359 Frc consts -- 23.8585 24.1862 5.7295 IR Inten -- 0.0000 550.4938 24.6555 Raman Activ -- 46.0523 0.0000 0.0265 Depolar (P) -- 0.2099 0.2355 0.0465 Depolar (U) -- 0.3469 0.3812 0.0888 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.05 -0.02 -0.02 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.17 0.49 0.20 -0.15 0.50 0.21 0.00 0.00 0.00 3 7 -0.02 0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 4 7 0.02 -0.02 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 5 6 0.17 -0.49 -0.20 -0.15 0.50 0.21 0.00 0.00 0.00 6 8 0.01 0.05 0.02 -0.02 -0.06 -0.03 0.00 0.00 0.00 7 8 -0.12 0.32 0.13 0.11 -0.31 -0.13 0.00 0.00 0.00 8 8 0.12 -0.32 -0.13 0.11 -0.31 -0.13 0.00 0.00 0.00 9 6 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.14 -0.09 0.01 0.13 -0.08 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 12 1 0.12 0.07 0.04 0.11 0.07 0.04 0.00 0.00 0.00 13 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.11 0.37 -0.08 14 1 0.03 0.03 -0.02 0.03 0.03 -0.03 -0.12 -0.22 -0.25 15 1 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.47 -0.03 0.01 16 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 17 1 -0.12 -0.07 -0.04 0.11 0.07 0.04 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 19 1 -0.14 0.09 -0.01 0.13 -0.08 0.01 0.00 0.00 0.00 20 1 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.11 0.37 -0.08 21 1 0.00 0.01 0.05 0.00 -0.01 -0.05 0.46 -0.03 0.01 22 1 -0.03 -0.03 0.02 0.03 0.03 -0.03 -0.12 -0.21 -0.24 52 53 54 A A A Frequencies -- 3063.9311 3100.2891 3100.3662 Red. masses -- 1.0359 1.0595 1.0595 Frc consts -- 5.7295 5.9998 6.0004 IR Inten -- 0.0027 38.9742 0.0001 Raman Activ -- 242.9813 0.0007 187.7683 Depolar (P) -- 0.0463 0.1345 0.1332 Depolar (U) -- 0.0886 0.2371 0.2351 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.02 0.02 -0.04 10 1 0.00 0.00 0.00 -0.15 -0.27 -0.33 0.15 0.27 0.32 11 6 0.02 0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 12 1 0.00 0.00 0.00 -0.11 0.51 -0.10 0.11 -0.51 0.10 13 1 0.11 -0.37 0.08 0.02 -0.07 0.01 -0.02 0.07 -0.01 14 1 0.12 0.21 0.25 0.02 0.04 0.04 -0.02 -0.04 -0.04 15 1 -0.46 0.03 -0.01 0.10 -0.01 0.00 -0.10 0.01 0.00 16 6 0.00 0.00 0.00 0.02 -0.02 0.04 0.02 -0.02 0.04 17 1 0.00 0.00 0.00 -0.11 0.51 -0.10 -0.11 0.51 -0.10 18 6 -0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.15 -0.27 -0.32 -0.15 -0.27 -0.33 20 1 -0.11 0.37 -0.08 0.02 -0.07 0.01 0.02 -0.07 0.01 21 1 0.47 -0.03 0.01 0.10 -0.01 0.00 0.10 -0.01 0.00 22 1 -0.12 -0.22 -0.25 0.02 0.04 0.04 0.02 0.04 0.04 55 56 57 A A A Frequencies -- 3133.6608 3133.7017 3141.4989 Red. masses -- 1.0999 1.0999 1.1052 Frc consts -- 6.3639 6.3639 6.4265 IR Inten -- 49.8967 0.0134 4.2641 Raman Activ -- 0.0463 172.4603 0.9843 Depolar (P) -- 0.6184 0.6184 0.7498 Depolar (U) -- 0.7642 0.7642 0.8570 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 10 1 0.05 0.10 0.12 0.05 0.09 0.11 0.08 0.15 0.18 11 6 -0.05 0.03 -0.02 -0.05 0.03 -0.02 0.02 0.04 0.02 12 1 0.01 -0.05 0.01 0.01 -0.05 0.01 -0.05 0.24 -0.05 13 1 0.11 -0.44 0.09 0.11 -0.43 0.09 0.07 -0.22 0.05 14 1 0.04 0.10 0.11 0.04 0.09 0.10 -0.16 -0.28 -0.34 15 1 0.49 -0.02 0.01 0.48 -0.02 0.00 -0.14 0.02 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.04 -0.01 17 1 0.01 -0.05 0.01 -0.01 0.05 -0.01 -0.06 0.28 -0.06 18 6 -0.05 0.03 -0.02 0.05 -0.03 0.02 0.02 0.05 0.03 19 1 0.05 0.09 0.11 -0.05 -0.10 -0.12 0.10 0.17 0.21 20 1 0.11 -0.43 0.09 -0.11 0.44 -0.09 0.08 -0.26 0.06 21 1 0.48 -0.02 0.00 -0.49 0.02 -0.01 -0.16 0.02 0.00 22 1 0.04 0.09 0.10 -0.04 -0.10 -0.10 -0.19 -0.33 -0.39 58 59 60 A A A Frequencies -- 3141.5036 3164.8180 3164.8339 Red. masses -- 1.1052 1.1094 1.1095 Frc consts -- 6.4266 6.5471 6.5474 IR Inten -- 0.0241 0.0080 45.6098 Raman Activ -- 174.5480 25.3555 0.0045 Depolar (P) -- 0.7498 0.5852 0.5846 Depolar (U) -- 0.8570 0.7383 0.7379 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.04 -0.01 0.01 0.05 0.02 0.01 0.05 0.02 10 1 0.10 0.17 0.21 -0.15 -0.27 -0.34 -0.14 -0.26 -0.33 11 6 0.02 0.05 0.03 0.01 0.03 0.01 0.01 0.03 0.01 12 1 -0.06 0.28 -0.06 0.08 -0.36 0.08 0.07 -0.35 0.08 13 1 0.08 -0.26 0.06 0.07 -0.23 0.06 0.06 -0.23 0.05 14 1 -0.19 -0.33 -0.39 -0.11 -0.19 -0.23 -0.11 -0.18 -0.22 15 1 -0.16 0.02 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 16 6 0.00 0.03 0.01 -0.01 -0.05 -0.02 0.01 0.05 0.02 17 1 0.05 -0.24 0.05 -0.07 0.35 -0.08 0.08 -0.36 0.08 18 6 -0.02 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 0.03 0.01 19 1 -0.08 -0.15 -0.18 0.14 0.26 0.33 -0.15 -0.27 -0.34 20 1 -0.07 0.22 -0.05 -0.06 0.23 -0.05 0.07 -0.23 0.06 21 1 0.14 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 22 1 0.16 0.28 0.34 0.11 0.18 0.22 -0.11 -0.19 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 174.06406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 671.482075132.154735401.35117 X 0.99987 0.01419 -0.00788 Y -0.01449 0.99910 -0.03994 Z 0.00730 0.04005 0.99917 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12899 0.01688 0.01604 Rotational constants (GHZ): 2.68770 0.35165 0.33413 Zero-point vibrational energy 451194.3 (Joules/Mol) 107.83803 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.90 54.86 86.93 93.16 108.41 (Kelvin) 136.44 137.56 297.55 310.69 327.17 356.66 458.38 463.57 545.96 605.14 660.50 836.15 888.39 925.00 1142.10 1162.60 1171.90 1242.55 1248.53 1266.36 1359.58 1403.34 1508.02 1512.01 1622.82 1623.70 1738.86 1740.19 1814.38 1831.30 1930.29 1930.71 2041.25 2041.98 2078.23 2078.43 2180.12 2180.23 2185.26 2185.41 2209.09 2209.14 2370.20 2646.22 2665.03 4408.27 4408.31 4460.62 4460.73 4508.63 4508.69 4519.91 4519.92 4553.46 4553.48 Zero-point correction= 0.171851 (Hartree/Particle) Thermal correction to Energy= 0.185306 Thermal correction to Enthalpy= 0.186250 Thermal correction to Gibbs Free Energy= 0.128445 Sum of electronic and zero-point Energies= -644.843010 Sum of electronic and thermal Energies= -644.829555 Sum of electronic and thermal Enthalpies= -644.828611 Sum of electronic and thermal Free Energies= -644.886416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.281 44.947 121.661 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 31.299 Vibrational 114.504 38.986 48.992 Vibration 1 0.593 1.987 7.577 Vibration 2 0.594 1.982 5.354 Vibration 3 0.597 1.973 4.443 Vibration 4 0.597 1.971 4.307 Vibration 5 0.599 1.965 4.008 Vibration 6 0.603 1.953 3.558 Vibration 7 0.603 1.952 3.542 Vibration 8 0.641 1.830 2.072 Vibration 9 0.645 1.817 1.993 Vibration 10 0.651 1.799 1.899 Vibration 11 0.662 1.766 1.746 Vibration 12 0.705 1.638 1.317 Vibration 13 0.707 1.631 1.299 Vibration 14 0.749 1.514 1.041 Vibration 15 0.783 1.425 0.890 Vibration 16 0.817 1.341 0.769 Vibration 17 0.938 1.072 0.483 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.830901D-59 -59.080451 -136.037765 Total V=0 0.923172D+20 19.965283 45.971763 Vib (Bot) 0.596027D-73 -73.224734 -168.606182 Vib (Bot) 1 0.166524D+02 1.221478 2.812556 Vib (Bot) 2 0.542679D+01 0.734543 1.691347 Vib (Bot) 3 0.341746D+01 0.533703 1.228897 Vib (Bot) 4 0.318752D+01 0.503452 1.159242 Vib (Bot) 5 0.273501D+01 0.436959 1.006136 Vib (Bot) 6 0.216632D+01 0.335723 0.773031 Vib (Bot) 7 0.214824D+01 0.332083 0.764650 Vib (Bot) 8 0.961609D+00 -0.017002 -0.039148 Vib (Bot) 9 0.917555D+00 -0.037368 -0.086043 Vib (Bot) 10 0.867129D+00 -0.061916 -0.142567 Vib (Bot) 11 0.788107D+00 -0.103415 -0.238122 Vib (Bot) 12 0.590546D+00 -0.228746 -0.526707 Vib (Bot) 13 0.582674D+00 -0.234574 -0.540127 Vib (Bot) 14 0.476661D+00 -0.321790 -0.740949 Vib (Bot) 15 0.417287D+00 -0.379565 -0.873981 Vib (Bot) 16 0.370786D+00 -0.430877 -0.992131 Vib (Bot) 17 0.261902D+00 -0.581861 -1.339785 Vib (Bot) 18 0.237474D+00 -0.624385 -1.437699 Vib (V=0) 0.662215D+06 5.820999 13.403346 Vib (V=0) 1 0.171599D+02 1.234516 2.842577 Vib (V=0) 2 0.594977D+01 0.774500 1.783353 Vib (V=0) 3 0.395384D+01 0.597019 1.374688 Vib (V=0) 4 0.372649D+01 0.571300 1.315468 Vib (V=0) 5 0.328034D+01 0.515919 1.187947 Vib (V=0) 6 0.272328D+01 0.435092 1.001836 Vib (V=0) 7 0.270566D+01 0.432273 0.995346 Vib (V=0) 8 0.158383D+01 0.199709 0.459847 Vib (V=0) 9 0.154494D+01 0.188913 0.434987 Vib (V=0) 10 0.150096D+01 0.176368 0.406102 Vib (V=0) 11 0.143333D+01 0.156347 0.360003 Vib (V=0) 12 0.127379D+01 0.105096 0.241994 Vib (V=0) 13 0.126780D+01 0.103049 0.237279 Vib (V=0) 14 0.119080D+01 0.075839 0.174626 Vib (V=0) 15 0.115125D+01 0.061170 0.140850 Vib (V=0) 16 0.112248D+01 0.050179 0.115541 Vib (V=0) 17 0.106444D+01 0.027121 0.062449 Vib (V=0) 18 0.105353D+01 0.022646 0.052145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902649D+08 7.955519 18.318259 Rotational 0.154442D+07 6.188765 14.250157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002263 -0.000004122 0.000012406 2 6 0.000000417 -0.000004141 -0.000019092 3 7 -0.000021882 0.000012643 0.000002288 4 7 0.000020861 -0.000012629 -0.000002008 5 6 -0.000000200 0.000004638 0.000018439 6 8 -0.000001728 0.000004824 -0.000011760 7 8 0.000004339 -0.000002998 -0.000001962 8 8 -0.000003913 0.000002125 0.000001766 9 6 0.000000031 0.000007760 -0.000002597 10 1 -0.000000115 0.000004526 -0.000000368 11 6 -0.000002519 -0.000002762 -0.000003733 12 1 -0.000002229 -0.000000847 -0.000001612 13 1 0.000000502 -0.000003775 0.000000754 14 1 0.000001000 0.000001126 -0.000003006 15 1 0.000002313 -0.000001444 -0.000002316 16 6 -0.000000234 -0.000007664 0.000002493 17 1 0.000002409 0.000000779 0.000001719 18 6 0.000002161 0.000002607 0.000003806 19 1 0.000000282 -0.000004667 0.000000276 20 1 -0.000000353 0.000003746 -0.000000804 21 1 -0.000002342 0.000001504 0.000002452 22 1 -0.000001064 -0.000001229 0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021882 RMS 0.000006403 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000002( 1) -0.000004( 23) 0.000012( 45) 2 C 0.000000( 2) -0.000004( 24) -0.000019( 46) 3 N -0.000022( 3) 0.000013( 25) 0.000002( 47) 4 N 0.000021( 4) -0.000013( 26) -0.000002( 48) 5 C 0.000000( 5) 0.000005( 27) 0.000018( 49) 6 O -0.000002( 6) 0.000005( 28) -0.000012( 50) 7 O 0.000004( 7) -0.000003( 29) -0.000002( 51) 8 O -0.000004( 8) 0.000002( 30) 0.000002( 52) 9 C 0.000000( 9) 0.000008( 31) -0.000003( 53) 10 H 0.000000( 10) 0.000005( 32) 0.000000( 54) 11 C -0.000003( 11) -0.000003( 33) -0.000004( 55) 12 H -0.000002( 12) -0.000001( 34) -0.000002( 56) 13 H 0.000001( 13) -0.000004( 35) 0.000001( 57) 14 H 0.000001( 14) 0.000001( 36) -0.000003( 58) 15 H 0.000002( 15) -0.000001( 37) -0.000002( 59) 16 C 0.000000( 16) -0.000008( 38) 0.000002( 60) 17 H 0.000002( 17) 0.000001( 39) 0.000002( 61) 18 C 0.000002( 18) 0.000003( 40) 0.000004( 62) 19 H 0.000000( 19) -0.000005( 41) 0.000000( 63) 20 H 0.000000( 20) 0.000004( 42) -0.000001( 64) 21 H -0.000002( 21) 0.000002( 43) 0.000002( 65) 22 H -0.000001( 22) -0.000001( 44) 0.000003( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000021882 RMS 0.000006403 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 0.00023 0.00077 0.00085 0.00103 Eigenvalues --- 0.00192 0.00213 0.00312 0.00328 0.01463 Eigenvalues --- 0.01570 0.02255 0.02328 0.02875 0.03302 Eigenvalues --- 0.03351 0.03734 0.06093 0.06424 0.07310 Eigenvalues --- 0.07341 0.08095 0.08437 0.09531 0.09750 Eigenvalues --- 0.10626 0.10630 0.11671 0.12179 0.14476 Eigenvalues --- 0.14519 0.15866 0.17568 0.18259 0.21055 Eigenvalues --- 0.21178 0.24456 0.28558 0.31625 0.31987 Eigenvalues --- 0.40490 0.46142 0.47382 0.52411 0.52448 Eigenvalues --- 0.61272 0.62552 0.75580 0.78084 0.78966 Eigenvalues --- 0.79847 0.82453 0.84792 0.87023 0.87206 Eigenvalues --- 0.93386 0.95306 1.43684 1.72338 1.73661 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000004 -0.000013 -0.369445 0.000149 0.369430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.42511 0.00000 0.00000 -0.00117 -0.00135 -3.42646 Y1 -3.06478 0.00000 0.00000 -0.00109 -0.00099 -3.06577 Z1 -0.95192 0.00001 0.00000 0.00119 0.00149 -0.95043 X2 -0.93828 0.00000 0.00000 -0.00131 -0.00154 -0.93982 Y2 -2.96354 0.00000 0.00000 0.00010 0.00019 -2.96336 Z2 -1.31224 -0.00002 0.00000 0.00061 0.00057 -1.31167 X3 -0.04140 -0.00002 0.00000 -0.00324 -0.00340 -0.04480 Y3 -0.38419 0.00001 0.00000 0.00082 0.00088 -0.38331 Z3 -1.11200 0.00000 0.00000 -0.00018 -0.00021 -1.11221 X4 0.04142 0.00002 0.00000 0.00320 0.00336 0.04478 Y4 0.38417 -0.00001 0.00000 -0.00079 -0.00085 0.38332 Z4 1.11207 0.00000 0.00000 0.00009 0.00009 1.11217 X5 0.93831 0.00000 0.00000 0.00127 0.00149 0.93980 Y5 2.96353 0.00000 0.00000 -0.00007 -0.00015 2.96337 Z5 1.31232 0.00002 0.00000 -0.00071 -0.00069 1.31163 X6 3.42510 0.00000 0.00000 0.00117 0.00134 3.42644 Y6 3.06479 0.00000 0.00000 0.00109 0.00099 3.06578 Z6 0.95178 -0.00001 0.00000 -0.00107 -0.00139 0.95038 X7 -0.46858 0.00000 0.00000 0.00047 0.00080 -0.46778 Y7 4.65168 0.00000 0.00000 -0.00073 -0.00082 4.65086 Z7 1.91374 0.00000 0.00000 -0.00081 -0.00051 1.91323 X8 0.46864 0.00000 0.00000 -0.00054 -0.00088 0.46776 Y8 -4.65173 0.00000 0.00000 0.00078 0.00088 -4.65085 Z8 -1.91349 0.00000 0.00000 0.00055 0.00022 -1.91327 X9 -4.60488 0.00000 0.00000 -0.00043 -0.00070 -4.60558 Y9 -5.52765 0.00001 0.00000 -0.00128 -0.00114 -5.52879 Z9 -1.30468 0.00000 0.00000 0.00009 0.00041 -1.30427 X10 -6.54939 0.00000 0.00000 -0.00025 -0.00058 -6.54997 Y10 -5.07271 0.00000 0.00000 -0.00161 -0.00141 -5.07412 Z10 -1.82304 0.00000 0.00000 -0.00091 -0.00029 -1.82333 X11 -4.47195 0.00000 0.00000 -0.00136 -0.00131 -4.47326 Y11 -7.08484 0.00000 0.00000 -0.00177 -0.00176 -7.08660 Z11 1.10382 0.00000 0.00000 -0.00019 0.00004 1.10385 X12 -3.67080 0.00000 0.00000 0.00064 0.00014 -3.67066 Y12 -6.47803 0.00000 0.00000 -0.00078 -0.00057 -6.47860 Z12 -2.88201 0.00000 0.00000 0.00042 0.00057 -2.88144 X13 -5.33024 0.00000 0.00000 -0.00319 -0.00291 -5.33315 Y13 -6.06645 0.00000 0.00000 -0.00278 -0.00284 -6.06929 Z13 2.68604 0.00000 0.00000 -0.00054 -0.00014 2.68591 X14 -2.51118 0.00000 0.00000 -0.00143 -0.00132 -2.51250 Y14 -7.53370 0.00000 0.00000 -0.00065 -0.00069 -7.53439 Z14 1.57865 0.00000 0.00000 0.00117 0.00110 1.57975 X15 -5.49896 0.00000 0.00000 0.00000 -0.00002 -5.49898 Y15 -8.86330 0.00000 0.00000 -0.00237 -0.00233 -8.86563 Z15 0.83672 0.00000 0.00000 -0.00145 -0.00118 0.83554 X16 4.60490 0.00000 0.00000 0.00041 0.00066 4.60556 Y16 5.52765 -0.00001 0.00000 0.00129 0.00115 5.52880 Z16 1.30455 0.00000 0.00000 0.00003 -0.00033 1.30422 X17 3.67089 0.00000 0.00000 -0.00074 -0.00025 3.67064 Y17 6.47799 0.00000 0.00000 0.00083 0.00063 6.47861 Z17 2.88195 0.00000 0.00000 -0.00038 -0.00055 2.88139 X18 4.47184 0.00000 0.00000 0.00145 0.00139 4.47324 Y18 7.08491 0.00000 0.00000 0.00171 0.00171 7.08662 Z18 -1.10390 0.00000 0.00000 0.00026 0.00001 -1.10390 X19 6.54944 0.00000 0.00000 0.00020 0.00052 6.54995 Y19 5.07269 0.00000 0.00000 0.00163 0.00144 5.07414 Z19 1.82280 0.00000 0.00000 0.00113 0.00048 1.82328 X20 5.33000 0.00000 0.00000 0.00341 0.00312 5.33312 Y20 6.06653 0.00000 0.00000 0.00271 0.00278 6.06931 Z20 -2.68621 0.00000 0.00000 0.00068 0.00026 -2.68596 X21 5.49892 0.00000 0.00000 0.00003 0.00003 5.49895 Y21 8.86333 0.00000 0.00000 0.00234 0.00231 8.86564 Z21 -0.83683 0.00000 0.00000 0.00155 0.00125 -0.83559 X22 2.51106 0.00000 0.00000 0.00154 0.00142 2.51248 Y22 7.53382 0.00000 0.00000 0.00053 0.00058 7.53441 Z22 -1.57859 0.00000 0.00000 -0.00124 -0.00120 -1.57979 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:19:09 2010.