Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1856. 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 15-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; ------------------ Bromosuccinic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.08275 0.92665 -1.15605 C 1.03779 0.91578 -0.06559 H 2.07554 0.94766 0.29987 C 0.36912 -0.35007 0.45467 Br -1.40667 -0.57569 -0.41579 H 0.14864 -0.27957 1.51701 C 0.34927 2.16515 0.45366 O -0.26435 2.24363 1.49299 O 0.54291 3.21312 -0.37666 H 0.10539 3.97945 0.04123 C 1.16327 -1.61774 0.20321 O 1.40464 -2.44692 1.04853 O 1.5947 -1.70436 -1.07487 H 2.08108 -2.54741 -1.14497 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 1 0 1.082753 0.926653 -1.156052 2 6 0 1.037794 0.915777 -0.065594 3 1 0 2.075542 0.947656 0.299865 4 6 0 0.369121 -0.350071 0.454666 5 35 0 -1.406666 -0.575694 -0.415788 6 1 0 0.148639 -0.279572 1.517007 7 6 0 0.349269 2.165148 0.453658 8 8 0 -0.264348 2.243633 1.492989 9 8 0 0.542906 3.213125 -0.376657 10 1 0 0.105387 3.979450 0.041231 11 6 0 1.163273 -1.617744 0.203208 12 8 0 1.404637 -2.446917 1.048526 13 8 0 1.594701 -1.704360 -1.074874 14 1 0 2.081077 -2.547412 -1.144969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091438 0.000000 3 H 1.762318 1.100681 0.000000 4 C 2.175708 1.523209 2.149403 0.000000 5 Br 3.000374 2.884876 3.867626 1.990481 0.000000 6 H 3.077790 2.173495 2.588528 1.087268 2.498471 7 C 2.159406 1.518096 2.118008 2.515297 3.369192 8 O 3.250621 2.426511 2.928854 2.864734 3.591229 9 O 2.475246 2.370544 2.817624 3.663013 4.261163 10 H 3.421740 3.204198 3.624939 4.357206 4.821256 11 C 2.885833 2.550830 2.724492 1.516874 2.841411 12 O 4.042864 3.561397 3.540301 2.412825 3.680912 13 O 2.681587 2.862500 3.025608 2.382359 3.273604 14 H 3.614679 3.774542 3.781941 3.212154 4.072312 6 7 8 9 10 6 H 0.000000 7 C 2.673503 0.000000 8 O 2.556892 1.209502 0.000000 9 O 3.992535 1.350990 2.255471 0.000000 10 H 4.507666 1.876504 2.292895 0.976376 0.000000 11 C 2.132195 3.877577 4.314148 4.904936 5.698592 12 O 2.548409 4.768523 4.998431 5.899983 6.633317 13 O 3.292257 4.342879 5.063262 5.076951 5.980756 14 H 3.995438 5.269059 5.950962 6.011660 6.921731 11 12 13 14 11 C 0.000000 12 O 1.208448 0.000000 13 O 1.351712 2.257508 0.000000 14 H 1.877292 2.297627 0.975814 0.000000 Stoichiometry C4H5BrO4 Framework group C1[X(C4H5BrO4)] Deg. of freedom 36 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 1 0 0.704272 -0.920235 -1.422907 2 6 0 0.803648 -1.074123 -0.346952 3 1 0 0.773376 -2.160524 -0.172838 4 6 0 -0.337325 -0.418521 0.420206 5 35 0 -0.478838 1.498019 -0.098315 6 1 0 -0.143583 -0.401304 1.489934 7 6 0 2.156614 -0.587410 0.140090 8 8 0 2.392918 -0.181175 1.254553 9 8 0 3.096159 -0.704444 -0.823617 10 1 0 3.937109 -0.409127 -0.424994 11 6 0 -1.692321 -1.056234 0.178929 12 8 0 -2.454421 -1.384804 1.057332 13 8 0 -1.942781 -1.239723 -1.136641 14 1 0 -2.830551 -1.640587 -1.194821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3794795 0.8033064 0.6127217 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 1.330880265654 -1.738992271966 -2.688905340922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 1.330880265654 -1.738992271966 -2.688905340922 0.1612777588D+00 0.1000000000D+01 Atom C2 Shell 3 S 6 bf 3 - 3 1.518675098027 -2.029799004106 -0.655644568356 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 4 SP 3 bf 4 - 7 1.518675098027 -2.029799004106 -0.655644568356 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 5 SP 1 bf 8 - 11 1.518675098027 -2.029799004106 -0.655644568356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 6 D 1 bf 12 - 17 1.518675098027 -2.029799004106 -0.655644568356 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.461469467597 -4.082798316111 -0.326615996767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 1.461469467597 -4.082798316111 -0.326615996767 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.637452561776 -0.790889419949 0.794073598272 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -0.637452561776 -0.790889419949 0.794073598272 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -0.637452561776 -0.790889419949 0.794073598272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.637452561776 -0.790889419949 0.794073598272 0.8000000000D+00 0.1000000000D+01 Atom Br5 Shell 13 S 8 bf 35 - 35 -0.904872096120 2.830845606524 -0.185788287523 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br5 Shell 14 S 2 bf 36 - 36 -0.904872096120 2.830845606524 -0.185788287523 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br5 Shell 15 S 1 bf 37 - 37 -0.904872096120 2.830845606524 -0.185788287523 0.4771000000D+01 0.1000000000D+01 Atom Br5 Shell 16 S 1 bf 38 - 38 -0.904872096120 2.830845606524 -0.185788287523 0.2077000000D+01 0.1000000000D+01 Atom Br5 Shell 17 S 1 bf 39 - 39 -0.904872096120 2.830845606524 -0.185788287523 0.4211000000D+00 0.1000000000D+01 Atom Br5 Shell 18 S 1 bf 40 - 40 -0.904872096120 2.830845606524 -0.185788287523 0.1610000000D+00 0.1000000000D+01 Atom Br5 Shell 19 P 6 bf 41 - 43 -0.904872096120 2.830845606524 -0.185788287523 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br5 Shell 20 P 3 bf 44 - 46 -0.904872096120 2.830845606524 -0.185788287523 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br5 Shell 21 P 1 bf 47 - 49 -0.904872096120 2.830845606524 -0.185788287523 0.4650000000D+00 0.1000000000D+01 Atom Br5 Shell 22 P 1 bf 50 - 52 -0.904872096120 2.830845606524 -0.185788287523 0.1427000000D+00 0.1000000000D+01 Atom Br5 Shell 23 D 5 bf 53 - 58 -0.904872096120 2.830845606524 -0.185788287523 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br5 Shell 24 D 1 bf 59 - 64 -0.904872096120 2.830845606524 -0.185788287523 0.3380000000D+00 0.1000000000D+01 Atom H6 Shell 25 S 3 bf 65 - 65 -0.271331743749 -0.758354968853 2.815566682401 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 26 S 1 bf 66 - 66 -0.271331743749 -0.758354968853 2.815566682401 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 27 S 6 bf 67 - 67 4.075409627693 -1.110043097190 0.264732001665 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 28 SP 3 bf 68 - 71 4.075409627693 -1.110043097190 0.264732001665 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 29 SP 1 bf 72 - 75 4.075409627693 -1.110043097190 0.264732001665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 30 D 1 bf 76 - 81 4.075409627693 -1.110043097190 0.264732001665 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 31 S 6 bf 82 - 82 4.521959990427 -0.342370235391 2.370762110821 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 32 SP 3 bf 83 - 86 4.521959990427 -0.342370235391 2.370762110821 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 33 SP 1 bf 87 - 90 4.521959990427 -0.342370235391 2.370762110821 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 34 D 1 bf 91 - 96 4.521959990427 -0.342370235391 2.370762110821 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 35 S 6 bf 97 - 97 5.850892680688 -1.331205795500 -1.556410776647 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 O9 Shell 36 SP 3 bf 98 - 101 5.850892680688 -1.331205795500 -1.556410776647 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 O9 Shell 37 SP 1 bf 102 - 105 5.850892680688 -1.331205795500 -1.556410776647 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 38 D 1 bf 106 - 111 5.850892680688 -1.331205795500 -1.556410776647 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 39 S 3 bf 112 - 112 7.440057912099 -0.773137348066 -0.803122166172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 40 S 1 bf 113 - 113 7.440057912099 -0.773137348066 -0.803122166172 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 41 S 6 bf 114 - 114 -3.198022691070 -1.995993351493 0.338127117678 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 42 SP 3 bf 115 - 118 -3.198022691070 -1.995993351493 0.338127117678 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 43 SP 1 bf 119 - 122 -3.198022691070 -1.995993351493 0.338127117678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 44 D 1 bf 123 - 128 -3.198022691070 -1.995993351493 0.338127117678 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 45 S 6 bf 129 - 129 -4.638183560967 -2.616899792260 1.998067079346 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 O12 Shell 46 SP 3 bf 130 - 133 -4.638183560967 -2.616899792260 1.998067079346 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 O12 Shell 47 SP 1 bf 134 - 137 -4.638183560967 -2.616899792260 1.998067079346 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 48 D 1 bf 138 - 143 -4.638183560967 -2.616899792260 1.998067079346 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 49 S 6 bf 144 - 144 -3.671324443663 -2.342737207899 -2.147940709316 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 O13 Shell 50 SP 3 bf 145 - 148 -3.671324443663 -2.342737207899 -2.147940709316 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 O13 Shell 51 SP 1 bf 149 - 152 -3.671324443663 -2.342737207899 -2.147940709316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 52 D 1 bf 153 - 158 -3.671324443663 -2.342737207899 -2.147940709316 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 53 S 3 bf 159 - 159 -5.348966706518 -3.100259838525 -2.257883644420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 54 S 1 bf 160 - 160 -5.348966706518 -3.100259838525 -2.257883644420 0.1612777588D+00 0.1000000000D+01 There are 160 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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) 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) = -3028.05857961 A.U. after 15 cycles Convg = 0.5130D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719126D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 40 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 256 with in-core refinement. Isotropic polarizability for W= 0.000000 67.41 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91202 -61.87403 -56.39483 -56.39082 -56.39063 Alpha occ. eigenvalues -- -19.21626 -19.21281 -19.16017 -19.15536 -10.34407 Alpha occ. eigenvalues -- -10.33950 -10.27286 -10.23181 -8.58500 -6.53923 Alpha occ. eigenvalues -- -6.52596 -6.52550 -2.65474 -2.65117 -2.65079 Alpha occ. eigenvalues -- -2.64020 -2.64020 -1.12594 -1.12168 -1.03612 Alpha occ. eigenvalues -- -1.03194 -0.85184 -0.76516 -0.71154 -0.63676 Alpha occ. eigenvalues -- -0.60516 -0.52497 -0.50849 -0.49735 -0.48976 Alpha occ. eigenvalues -- -0.48283 -0.46500 -0.43295 -0.42051 -0.41192 Alpha occ. eigenvalues -- -0.40165 -0.37167 -0.33758 -0.33420 -0.30415 Alpha occ. eigenvalues -- -0.29308 -0.28503 -0.27943 Alpha virt. eigenvalues -- -0.04929 -0.00637 0.02675 0.05705 0.06618 Alpha virt. eigenvalues -- 0.10743 0.12619 0.16333 0.18730 0.19664 Alpha virt. eigenvalues -- 0.21585 0.26195 0.26923 0.29889 0.34323 Alpha virt. eigenvalues -- 0.35854 0.40988 0.43285 0.44771 0.46645 Alpha virt. eigenvalues -- 0.47191 0.48548 0.50320 0.52898 0.54787 Alpha virt. eigenvalues -- 0.57490 0.60622 0.62235 0.63155 0.65464 Alpha virt. eigenvalues -- 0.65881 0.67500 0.73843 0.74473 0.76304 Alpha virt. eigenvalues -- 0.78610 0.79817 0.81337 0.84201 0.85979 Alpha virt. eigenvalues -- 0.88272 0.89987 0.91039 0.92128 0.92627 Alpha virt. eigenvalues -- 0.95847 0.97669 0.99635 1.00823 1.04897 Alpha virt. eigenvalues -- 1.07652 1.09926 1.12844 1.16320 1.22307 Alpha virt. eigenvalues -- 1.30693 1.37201 1.37729 1.39636 1.46615 Alpha virt. eigenvalues -- 1.49815 1.54382 1.56799 1.59821 1.64035 Alpha virt. eigenvalues -- 1.68931 1.70301 1.72616 1.74296 1.76876 Alpha virt. eigenvalues -- 1.78638 1.79108 1.79557 1.80611 1.83669 Alpha virt. eigenvalues -- 1.87672 1.91015 1.93226 1.94638 1.97397 Alpha virt. eigenvalues -- 2.00904 2.04575 2.08776 2.19258 2.29953 Alpha virt. eigenvalues -- 2.31743 2.37305 2.37687 2.40845 2.47288 Alpha virt. eigenvalues -- 2.53129 2.55768 2.62998 2.64176 2.70654 Alpha virt. eigenvalues -- 2.72704 2.81939 2.85198 2.94807 2.96368 Alpha virt. eigenvalues -- 3.05167 3.09860 3.81037 3.83580 4.07438 Alpha virt. eigenvalues -- 4.13061 4.16890 4.32655 4.42145 4.57494 Alpha virt. eigenvalues -- 8.63180 73.29634 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.91202 -61.87403 -56.39483 -56.39082 -56.39063 1 1 H 1S -0.00006 -0.00051 -0.00096 0.00033 -0.00041 2 2S 0.00030 0.00262 -0.00121 -0.00003 0.00082 3 2 C 1S 0.00000 0.00001 -0.00024 0.00002 -0.00006 4 2S -0.00008 -0.00070 -0.00115 0.00009 -0.00034 5 2PX -0.00004 -0.00036 -0.00023 0.00025 -0.00005 6 2PY 0.00002 0.00014 -0.00046 0.00022 -0.00021 7 2PZ 0.00000 0.00002 0.00026 -0.00006 -0.00002 8 3S -0.00003 -0.00016 0.00873 0.00001 0.00209 9 3PX -0.00050 -0.00433 -0.00138 -0.00062 0.00004 10 3PY 0.00019 0.00170 0.00572 -0.00167 0.00251 11 3PZ 0.00020 0.00167 -0.00140 0.00111 0.00064 12 4XX 0.00005 0.00039 -0.00015 0.00005 -0.00002 13 4YY 0.00007 0.00056 -0.00021 -0.00005 -0.00002 14 4ZZ 0.00004 0.00030 -0.00037 0.00008 -0.00003 15 4XY -0.00006 -0.00053 -0.00038 0.00018 -0.00014 16 4XZ -0.00001 -0.00010 0.00000 0.00005 0.00010 17 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00008 18 3 H 1S 0.00001 0.00009 0.00029 -0.00021 0.00017 19 2S 0.00009 0.00083 0.00164 -0.00092 0.00084 20 4 C 1S 0.00004 0.00031 0.00058 0.00006 0.00003 21 2S 0.00021 0.00183 0.00350 0.00035 0.00014 22 2PX 0.00002 0.00017 0.00014 -0.00032 -0.00009 23 2PY -0.00023 -0.00201 0.00043 -0.00007 0.00021 24 2PZ 0.00004 0.00034 -0.00041 0.00005 -0.00026 25 3S -0.00077 -0.00664 -0.01477 -0.00403 -0.00137 26 3PX 0.00005 0.00039 0.00086 0.00372 -0.00041 27 3PY 0.00042 0.00364 -0.00051 0.00156 -0.00083 28 3PZ 0.00003 0.00030 0.00569 -0.00090 0.00242 29 4XX -0.00003 -0.00029 0.00072 -0.00017 -0.00004 30 4YY -0.00011 -0.00099 -0.00077 0.00006 0.00006 31 4ZZ 0.00003 0.00022 0.00116 0.00017 0.00006 32 4XY 0.00002 0.00014 0.00017 -0.00016 0.00002 33 4XZ 0.00003 0.00026 0.00005 -0.00007 -0.00003 34 4YZ 0.00005 0.00042 0.00063 0.00002 -0.00008 35 5 Br 1S 0.99478 -0.42159 -0.00019 -0.00002 0.00003 36 2S 0.03195 1.16601 0.00202 -0.00007 0.00006 37 3S -0.04224 -0.27561 -0.00380 0.00030 -0.00033 38 4S -0.04245 -0.39749 -0.00242 0.00020 -0.00020 39 5S -0.02420 -0.21014 0.00175 -0.00013 0.00019 40 6S -0.01872 -0.16283 -0.01285 0.00097 -0.00091 41 7PX 0.00000 0.00005 -0.04884 0.95764 0.18782 42 7PY -0.00002 -0.00092 0.94599 0.00038 0.24410 43 7PZ 0.00000 0.00025 -0.23916 -0.19407 0.92731 44 8PX -0.00001 -0.00007 -0.00309 0.06003 0.01176 45 8PY 0.00007 0.00051 0.05973 0.00001 0.01534 46 8PZ -0.00001 -0.00006 -0.01504 -0.01216 0.05804 47 9PX 0.00004 0.00032 0.00101 -0.01810 -0.00350 48 9PY -0.00030 -0.00258 -0.01958 0.00007 -0.00483 49 9PZ 0.00004 0.00035 0.00465 0.00363 -0.01712 50 10PX -0.00007 -0.00064 -0.00032 0.00815 0.00167 51 10PY 0.00053 0.00463 0.00847 -0.00006 0.00187 52 10PZ -0.00010 -0.00087 -0.00196 -0.00165 0.00753 53 11XX 0.04040 0.35676 0.00369 -0.00029 0.00032 54 11YY 0.04040 0.35682 0.00359 -0.00029 0.00030 55 11ZZ 0.04039 0.35670 0.00361 -0.00030 0.00032 56 11XY 0.00000 -0.00002 0.00002 0.00001 0.00001 57 11XZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 58 11YZ 0.00000 -0.00004 0.00001 0.00000 -0.00001 59 12XX 0.01039 0.09020 0.00447 -0.00038 0.00041 60 12YY 0.01039 0.09020 0.00560 -0.00036 0.00058 61 12ZZ 0.01043 0.09056 0.00496 -0.00036 0.00051 62 12XY 0.00001 0.00011 -0.00017 -0.00019 -0.00011 63 12XZ 0.00001 0.00008 0.00007 -0.00004 0.00006 64 12YZ 0.00002 0.00017 -0.00008 0.00007 -0.00019 65 6 H 1S 0.00004 0.00029 -0.00033 0.00012 -0.00002 66 2S 0.00036 0.00308 0.00082 0.00049 -0.00177 67 7 C 1S -0.00004 -0.00031 -0.00003 0.00015 0.00005 68 2S -0.00014 -0.00119 0.00008 0.00034 0.00017 69 2PX 0.00005 0.00042 0.00031 -0.00043 0.00000 70 2PY -0.00005 -0.00047 -0.00013 0.00031 0.00007 71 2PZ 0.00000 0.00001 0.00009 -0.00018 -0.00003 72 3S 0.00096 0.00834 0.00020 -0.00421 -0.00159 73 3PX 0.00000 -0.00005 0.00071 0.00138 0.00154 74 3PY 0.00007 0.00067 0.00062 -0.00202 -0.00056 75 3PZ -0.00038 -0.00313 0.00386 -0.00325 -0.00066 76 4XX -0.00003 -0.00027 -0.00031 0.00035 0.00002 77 4YY -0.00008 -0.00069 -0.00004 0.00043 0.00017 78 4ZZ -0.00004 -0.00037 -0.00018 0.00025 0.00004 79 4XY 0.00000 -0.00002 0.00014 -0.00011 0.00004 80 4XZ 0.00000 0.00001 0.00003 -0.00009 -0.00009 81 4YZ 0.00002 0.00014 0.00010 -0.00017 0.00002 82 8 O 1S -0.00002 -0.00013 0.00015 -0.00014 -0.00001 83 2S -0.00004 -0.00029 0.00073 -0.00074 -0.00008 84 2PX 0.00003 0.00025 0.00003 -0.00007 0.00000 85 2PY -0.00003 -0.00023 -0.00019 0.00008 0.00004 86 2PZ 0.00001 0.00007 -0.00001 0.00005 -0.00001 87 3S 0.00014 0.00096 -0.00461 0.00511 0.00074 88 3PX -0.00008 -0.00067 0.00025 -0.00046 -0.00030 89 3PY 0.00004 0.00037 0.00091 -0.00049 -0.00012 90 3PZ 0.00001 0.00020 0.00092 -0.00146 -0.00013 91 4XX -0.00006 -0.00044 0.00038 -0.00040 0.00002 92 4YY -0.00006 -0.00047 0.00043 -0.00036 0.00002 93 4ZZ -0.00006 -0.00048 0.00040 -0.00024 -0.00001 94 4XY -0.00002 -0.00016 -0.00008 0.00009 0.00005 95 4XZ 0.00002 0.00018 0.00000 0.00009 0.00002 96 4YZ 0.00001 0.00008 -0.00006 -0.00003 -0.00001 97 9 O 1S 0.00003 0.00024 -0.00005 0.00001 0.00005 98 2S 0.00012 0.00105 -0.00022 0.00008 0.00021 99 2PX -0.00002 -0.00015 -0.00003 0.00005 -0.00005 100 2PY 0.00002 0.00017 0.00007 -0.00011 -0.00002 101 2PZ 0.00001 0.00009 0.00003 0.00000 0.00000 102 3S -0.00071 -0.00596 0.00171 -0.00092 -0.00118 103 3PX 0.00018 0.00155 -0.00057 0.00012 0.00036 104 3PY -0.00010 -0.00087 -0.00021 0.00055 0.00010 105 3PZ -0.00015 -0.00126 0.00002 -0.00010 -0.00025 106 4XX 0.00007 0.00055 -0.00006 0.00002 0.00013 107 4YY 0.00009 0.00075 -0.00006 0.00001 0.00020 108 4ZZ 0.00008 0.00071 -0.00019 -0.00002 0.00011 109 4XY 0.00002 0.00016 0.00005 -0.00009 0.00001 110 4XZ 0.00001 0.00009 -0.00009 0.00004 0.00003 111 4YZ -0.00001 -0.00009 -0.00002 0.00009 0.00003 112 10 H 1S 0.00003 0.00025 0.00003 -0.00002 -0.00003 113 2S -0.00001 -0.00012 -0.00013 -0.00001 -0.00014 114 11 C 1S -0.00001 -0.00012 -0.00033 -0.00014 -0.00009 115 2S -0.00012 -0.00104 -0.00134 -0.00065 -0.00039 116 2PX 0.00004 0.00036 -0.00005 0.00003 0.00006 117 2PY 0.00000 -0.00001 -0.00023 -0.00025 -0.00001 118 2PZ 0.00004 0.00037 0.00015 0.00017 0.00010 119 3S 0.00090 0.00786 0.00795 0.00755 0.00021 120 3PX -0.00009 -0.00074 0.00531 0.00052 0.00102 121 3PY 0.00019 0.00172 0.00454 0.00201 0.00083 122 3PZ 0.00047 0.00393 -0.00337 0.00413 -0.00329 123 4XX 0.00003 0.00022 -0.00061 -0.00003 -0.00016 124 4YY 0.00003 0.00026 -0.00032 -0.00021 -0.00005 125 4ZZ 0.00000 -0.00002 -0.00046 -0.00020 -0.00017 126 4XY 0.00004 0.00037 0.00029 0.00026 0.00011 127 4XZ -0.00002 -0.00015 -0.00001 -0.00010 0.00009 128 4YZ 0.00001 0.00008 0.00003 -0.00001 0.00007 129 12 O 1S 0.00003 0.00022 -0.00011 0.00020 -0.00013 130 2S 0.00013 0.00109 -0.00046 0.00092 -0.00053 131 2PX 0.00000 0.00002 0.00006 0.00005 -0.00005 132 2PY 0.00000 -0.00001 0.00014 0.00010 0.00003 133 2PZ 0.00000 0.00000 0.00006 -0.00002 -0.00003 134 3S -0.00081 -0.00687 0.00358 -0.00587 0.00354 135 3PX -0.00017 -0.00148 0.00004 -0.00139 0.00088 136 3PY -0.00012 -0.00106 -0.00068 -0.00116 0.00019 137 3PZ 0.00014 0.00119 -0.00096 0.00086 -0.00038 138 4XX 0.00006 0.00053 -0.00039 0.00051 -0.00026 139 4YY 0.00007 0.00060 -0.00038 0.00052 -0.00037 140 4ZZ 0.00006 0.00051 -0.00013 0.00061 -0.00039 141 4XY -0.00001 -0.00010 -0.00008 -0.00010 0.00005 142 4XZ 0.00001 0.00008 -0.00009 0.00011 -0.00009 143 4YZ 0.00002 0.00014 0.00007 0.00015 -0.00002 144 13 O 1S -0.00003 -0.00025 0.00000 -0.00012 -0.00002 145 2S -0.00012 -0.00098 0.00014 -0.00042 0.00010 146 2PX -0.00003 -0.00026 -0.00015 -0.00010 -0.00009 147 2PY -0.00005 -0.00047 -0.00017 -0.00006 -0.00020 148 2PZ -0.00001 -0.00010 -0.00006 -0.00007 0.00001 149 3S 0.00048 0.00399 -0.00225 0.00229 -0.00133 150 3PX 0.00018 0.00151 -0.00009 0.00059 0.00012 151 3PY 0.00019 0.00162 -0.00012 0.00008 0.00039 152 3PZ 0.00008 0.00065 -0.00041 0.00053 -0.00044 153 4XX -0.00013 -0.00107 -0.00022 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0.89321 53 11XX 1.05505 54 11YY 1.05493 55 11ZZ 1.05529 56 11XY 1.99059 57 11XZ 1.99097 58 11YZ 1.99060 59 12XX 0.05023 60 12YY 0.10693 61 12ZZ 0.05089 62 12XY 0.01774 63 12XZ 0.00983 64 12YZ 0.01969 65 6 H 1S 0.52149 66 2S 0.24329 67 7 C 1S 1.99205 68 2S 0.73347 69 2PX 0.69692 70 2PY 0.53204 71 2PZ 0.69461 72 3S 0.28119 73 3PX 0.14656 74 3PY 0.23857 75 3PZ 0.01592 76 4XX -0.00086 77 4YY -0.02245 78 4ZZ 0.01613 79 4XY 0.01274 80 4XZ 0.04775 81 4YZ 0.02254 82 8 O 1S 1.99249 83 2S 0.90440 84 2PX 1.08641 85 2PY 0.86395 86 2PZ 0.92571 87 3S 1.03747 88 3PX 0.65213 89 3PY 0.54439 90 3PZ 0.44880 91 4XX -0.01323 92 4YY -0.00887 93 4ZZ -0.00115 94 4XY 0.00121 95 4XZ 0.00673 96 4YZ 0.00953 97 9 O 1S 1.99236 98 2S 0.90903 99 2PX 0.85232 100 2PY 1.06419 101 2PZ 1.01211 102 3S 0.96495 103 3PX 0.44104 104 3PY 0.70203 105 3PZ 0.59538 106 4XX 0.02174 107 4YY -0.00970 108 4ZZ -0.00295 109 4XY 0.00307 110 4XZ 0.01123 111 4YZ 0.00504 112 10 H 1S 0.46242 113 2S 0.12207 114 11 C 1S 1.99212 115 2S 0.73186 116 2PX 0.71368 117 2PY 0.54790 118 2PZ 0.66792 119 3S 0.27719 120 3PX 0.14845 121 3PY 0.24255 122 3PZ 0.01781 123 4XX 0.00837 124 4YY -0.02296 125 4ZZ 0.02576 126 4XY 0.01201 127 4XZ 0.02893 128 4YZ 0.02470 129 12 O 1S 1.99248 130 2S 0.90719 131 2PX 0.98461 132 2PY 0.87838 133 2PZ 1.01028 134 3S 1.03166 135 3PX 0.54098 136 3PY 0.55642 137 3PZ 0.54316 138 4XX -0.00769 139 4YY -0.00927 140 4ZZ -0.00669 141 4XY 0.00424 142 4XZ 0.00839 143 4YZ 0.00644 144 13 O 1S 1.99238 145 2S 0.90652 146 2PX 0.94250 147 2PY 1.04800 148 2PZ 0.94023 149 3S 0.96721 150 3PX 0.54553 151 3PY 0.68045 152 3PZ 0.50263 153 4XX 0.01780 154 4YY -0.00765 155 4ZZ 0.00511 156 4XY 0.00467 157 4XZ 0.00352 158 4YZ 0.00470 159 14 H 1S 0.46168 160 2S 0.11883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.497822 0.349514 -0.022246 -0.028775 -0.000220 0.004240 2 C 0.349514 5.361282 0.347833 0.281965 -0.055420 -0.041700 3 H -0.022246 0.347833 0.526505 -0.031482 0.004869 0.000209 4 C -0.028775 0.281965 -0.031482 5.265127 0.243091 0.359998 5 Br -0.000220 -0.055420 0.004869 0.243091 34.967572 -0.032365 6 H 0.004240 -0.041700 0.000209 0.359998 -0.032365 0.496853 7 C -0.019416 0.307539 -0.024432 -0.028479 0.000297 -0.002975 8 O 0.002272 -0.089858 -0.000430 0.001864 0.000134 0.011933 9 O 0.004028 -0.092526 0.000396 0.001845 -0.000363 0.000281 10 H -0.000317 0.011132 -0.000340 -0.000303 -0.000009 -0.000021 11 C -0.004979 -0.025068 -0.000342 0.294936 -0.031212 -0.037485 12 O 0.000018 0.001225 0.000264 -0.069207 -0.000207 0.003096 13 O 0.004204 0.006050 0.000290 -0.106022 0.001614 0.002946 14 H -0.000078 -0.000415 -0.000092 0.010428 -0.000676 -0.000229 7 8 9 10 11 12 1 H -0.019416 0.002272 0.004028 -0.000317 -0.004979 0.000018 2 C 0.307539 -0.089858 -0.092526 0.011132 -0.025068 0.001225 3 H -0.024432 -0.000430 0.000396 -0.000340 -0.000342 0.000264 4 C -0.028479 0.001864 0.001845 -0.000303 0.294936 -0.069207 5 Br 0.000297 0.000134 -0.000363 -0.000009 -0.031212 -0.000207 6 H -0.002975 0.011933 0.000281 -0.000021 -0.037485 0.003096 7 C 4.315635 0.571966 0.291446 -0.007545 0.003075 -0.000065 8 O 0.571966 8.024149 -0.082048 0.009618 0.000369 0.000000 9 O 0.291446 -0.082048 8.220259 0.218569 -0.000021 0.000000 10 H -0.007545 0.009618 0.218569 0.353702 0.000001 0.000000 11 C 0.003075 0.000369 -0.000021 0.000001 4.370423 0.586341 12 O -0.000065 0.000000 0.000000 0.000000 0.586341 7.995885 13 O 0.000146 -0.000001 0.000000 0.000000 0.266540 -0.086809 14 H 0.000010 0.000000 0.000000 0.000000 -0.006278 0.010044 13 14 1 H 0.004204 -0.000078 2 C 0.006050 -0.000415 3 H 0.000290 -0.000092 4 C -0.106022 0.010428 5 Br 0.001614 -0.000676 6 H 0.002946 -0.000229 7 C 0.000146 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.266540 -0.006278 12 O -0.086809 0.010044 13 O 8.244368 0.220264 14 H 0.220264 0.347537 Mulliken atomic charges: 1 1 H 0.213933 2 C -0.361553 3 H 0.198998 4 C -0.194985 5 Br -0.097105 6 H 0.235220 7 C 0.592797 8 O -0.449966 9 O -0.561866 10 H 0.415515 11 C 0.583702 12 O -0.440584 13 O -0.553591 14 H 0.419485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.051378 3 H 0.000000 4 C 0.040235 5 Br -0.097105 6 H 0.000000 7 C 0.592797 8 O -0.449966 9 O -0.146352 10 H 0.000000 11 C 0.583702 12 O -0.440584 13 O -0.134106 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.044019 2 C -0.066647 3 H 0.005928 4 C 0.250839 5 Br -0.237576 6 H 0.014963 7 C 1.089282 8 O -0.688360 9 O -0.689088 10 H 0.286752 11 C 1.030268 12 O -0.674679 13 O -0.657779 14 H 0.292078 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.016700 3 H 0.000000 4 C 0.265802 5 Br -0.237576 6 H 0.000000 7 C 1.089282 8 O -0.688360 9 O -0.402337 10 H 0.000000 11 C 1.030268 12 O -0.674679 13 O -0.365700 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.5816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9795 Y= -1.8452 Z= -2.3401 Tot= 3.1370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5476 YY= -60.2096 ZZ= -68.3691 XY= 0.2425 XZ= 2.9694 YZ= 2.0636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8278 YY= 1.1659 ZZ= -6.9937 XY= 0.2425 XZ= 2.9694 YZ= 2.0636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.5196 YYY= 30.5341 ZZZ= -6.9543 XYY= -5.5797 XXY= 4.7494 XXZ= -29.9493 XZZ= -11.1994 YZZ= 13.1013 YYZ= -7.3519 XYZ= -13.6159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.0060 YYYY= -507.7996 ZZZZ= -247.3127 XXXY= 6.7838 XXXZ= 42.7718 YYYX= -5.8696 YYYZ= 1.6181 ZZZX= 5.8785 ZZZY= 2.9829 XXYY= -282.1526 XXZZ= -274.0213 YYZZ= -133.8117 XXYZ= 28.7706 YYXZ= 25.3122 ZZXY= 0.1977 N-N= 7.069242589497D+02 E-N=-8.617267286469D+03 KE= 3.008388970722D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.91202 583.64260 2 (A)--O -61.87403 119.58406 3 (A)--O -56.39483 117.12071 4 (A)--O -56.39082 117.14290 5 (A)--O -56.39063 117.14666 6 (A)--O -19.21626 29.02609 7 (A)--O -19.21281 29.02592 8 (A)--O -19.16017 29.02651 9 (A)--O -19.15536 29.02660 10 (A)--O -10.34407 15.88750 11 (A)--O -10.33950 15.88726 12 (A)--O -10.27286 15.88835 13 (A)--O -10.23181 15.88321 14 (A)--O -8.58500 27.62036 15 (A)--O -6.53923 26.12674 16 (A)--O -6.52596 26.14761 17 (A)--O -6.52550 26.14963 18 (A)--O -2.65474 21.38557 19 (A)--O -2.65117 21.39522 20 (A)--O -2.65079 21.39617 21 (A)--O -2.64020 21.40427 22 (A)--O -2.64020 21.40413 23 (A)--O -1.12594 2.49089 24 (A)--O -1.12168 2.49589 25 (A)--O -1.03612 2.83728 26 (A)--O -1.03194 2.83249 27 (A)--O -0.85184 1.86027 28 (A)--O -0.76516 2.61826 29 (A)--O -0.71154 2.36814 30 (A)--O -0.63676 1.96680 31 (A)--O -0.60516 1.82704 32 (A)--O -0.52497 1.58544 33 (A)--O -0.50849 1.74680 34 (A)--O -0.49735 2.28092 35 (A)--O -0.48976 2.08286 36 (A)--O -0.48283 1.77280 37 (A)--O -0.46500 1.85050 38 (A)--O -0.43295 1.74597 39 (A)--O -0.42051 1.97226 40 (A)--O -0.41192 1.86040 41 (A)--O -0.40165 2.18234 42 (A)--O -0.37167 1.98703 43 (A)--O -0.33758 2.36134 44 (A)--O -0.33420 2.34748 45 (A)--O -0.30415 2.44641 46 (A)--O -0.29308 2.40551 47 (A)--O -0.28503 2.45092 48 (A)--O -0.27943 2.50039 49 (A)--V -0.04929 2.40088 50 (A)--V -0.00637 2.12137 51 (A)--V 0.02675 2.16451 52 (A)--V 0.05705 1.32458 53 (A)--V 0.06618 1.37104 54 (A)--V 0.10743 1.13499 55 (A)--V 0.12619 1.09736 56 (A)--V 0.16333 1.36313 57 (A)--V 0.18730 1.70145 58 (A)--V 0.19664 2.36202 59 (A)--V 0.21585 2.34753 60 (A)--V 0.26195 2.05750 61 (A)--V 0.26923 2.01206 62 (A)--V 0.29889 2.16606 63 (A)--V 0.34323 2.18397 64 (A)--V 0.35854 2.13179 65 (A)--V 0.40988 1.99831 66 (A)--V 0.43285 2.32783 67 (A)--V 0.44771 2.33892 68 (A)--V 0.46645 2.80156 69 (A)--V 0.47191 2.34078 70 (A)--V 0.48548 2.83672 71 (A)--V 0.50320 3.04311 72 (A)--V 0.52898 2.46971 73 (A)--V 0.54787 2.31837 74 (A)--V 0.57490 2.21039 75 (A)--V 0.60622 2.42039 76 (A)--V 0.62235 2.60866 77 (A)--V 0.63155 2.42329 78 (A)--V 0.65464 2.59434 79 (A)--V 0.65881 3.09100 80 (A)--V 0.67500 2.62270 81 (A)--V 0.73843 2.88222 82 (A)--V 0.74473 2.68441 83 (A)--V 0.76304 2.67954 84 (A)--V 0.78610 2.76484 85 (A)--V 0.79817 2.74744 86 (A)--V 0.81337 2.51451 87 (A)--V 0.84201 2.55878 88 (A)--V 0.85979 2.90824 89 (A)--V 0.88272 2.68881 90 (A)--V 0.89987 3.08059 91 (A)--V 0.91039 2.68797 92 (A)--V 0.92128 3.00660 93 (A)--V 0.92627 3.25882 94 (A)--V 0.95847 3.01304 95 (A)--V 0.97669 2.85882 96 (A)--V 0.99635 2.81579 97 (A)--V 1.00823 3.09872 98 (A)--V 1.04897 3.19578 99 (A)--V 1.07652 2.88774 100 (A)--V 1.09926 2.88336 101 (A)--V 1.12844 3.16453 102 (A)--V 1.16320 2.77153 103 (A)--V 1.22307 2.98320 104 (A)--V 1.30693 2.73050 105 (A)--V 1.37201 2.62207 106 (A)--V 1.37729 2.69570 107 (A)--V 1.39636 2.74188 108 (A)--V 1.46615 3.04066 109 (A)--V 1.49815 3.09027 110 (A)--V 1.54382 3.75236 111 (A)--V 1.56799 4.03064 112 (A)--V 1.59821 3.23824 113 (A)--V 1.64035 3.17897 114 (A)--V 1.68931 3.06727 115 (A)--V 1.70301 3.19770 116 (A)--V 1.72616 3.20967 117 (A)--V 1.74296 3.05201 118 (A)--V 1.76876 3.09402 119 (A)--V 1.78638 3.14692 120 (A)--V 1.79108 3.08792 121 (A)--V 1.79557 3.06166 122 (A)--V 1.80611 3.17838 123 (A)--V 1.83669 3.12695 124 (A)--V 1.87672 3.26453 125 (A)--V 1.91015 3.33261 126 (A)--V 1.93226 3.40545 127 (A)--V 1.94638 3.46831 128 (A)--V 1.97397 3.33221 129 (A)--V 2.00904 3.39576 130 (A)--V 2.04575 3.51281 131 (A)--V 2.08776 3.49477 132 (A)--V 2.19258 3.67432 133 (A)--V 2.29953 3.80693 134 (A)--V 2.31743 3.71106 135 (A)--V 2.37305 3.86206 136 (A)--V 2.37687 3.81379 137 (A)--V 2.40845 3.73918 138 (A)--V 2.47288 3.99032 139 (A)--V 2.53129 4.14993 140 (A)--V 2.55768 4.13810 141 (A)--V 2.62998 3.95490 142 (A)--V 2.64176 4.05688 143 (A)--V 2.70654 4.89908 144 (A)--V 2.72704 4.82025 145 (A)--V 2.81939 4.64334 146 (A)--V 2.85198 4.65462 147 (A)--V 2.94807 5.12626 148 (A)--V 2.96368 5.15250 149 (A)--V 3.05167 4.76570 150 (A)--V 3.09860 4.76482 151 (A)--V 3.81037 10.52748 152 (A)--V 3.83580 10.54373 153 (A)--V 4.07438 10.29308 154 (A)--V 4.13061 10.37769 155 (A)--V 4.16890 11.12369 156 (A)--V 4.32655 11.18322 157 (A)--V 4.42145 10.46768 158 (A)--V 4.57494 10.67129 159 (A)--V 8.63180 33.34448 160 (A)--V 73.29634 337.86952 Total kinetic energy from orbitals= 3.008388970722D+03 Exact polarizability: 74.342 4.803 67.094 -2.067 0.347 60.780 Approx polarizability: 95.194 7.395 105.204 -7.215 -1.752 109.672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007912 -0.000000951 -0.000001958 2 6 -0.000009993 -0.000002007 -0.000003780 3 1 0.000000720 0.000003013 -0.000011821 4 6 0.000007394 0.000000846 0.000007524 5 35 -0.000004287 -0.000008295 0.000014777 6 1 0.000012789 0.000005655 0.000002577 7 6 -0.000001016 -0.000001338 0.000002093 8 8 0.000002428 0.000000000 -0.000001913 9 8 -0.000007032 0.000001296 -0.000001984 10 1 -0.000006309 -0.000002507 -0.000002779 11 6 0.000008460 0.000002211 0.000003252 12 8 -0.000002085 -0.000002974 -0.000003867 13 8 0.000009157 0.000003263 0.000000016 14 1 -0.000002315 0.000001787 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014777 RMS 0.000005570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H -0.000008( 1) -0.000001( 15) -0.000002( 29) 2 C -0.000010( 2) -0.000002( 16) -0.000004( 30) 3 H 0.000001( 3) 0.000003( 17) -0.000012( 31) 4 C 0.000007( 4) 0.000001( 18) 0.000008( 32) 5 Br -0.000004( 5) -0.000008( 19) 0.000015( 33) 6 H 0.000013( 6) 0.000006( 20) 0.000003( 34) 7 C -0.000001( 7) -0.000001( 21) 0.000002( 35) 8 O 0.000002( 8) 0.000000( 22) -0.000002( 36) 9 O -0.000007( 9) 0.000001( 23) -0.000002( 37) 10 H -0.000006( 10) -0.000003( 24) -0.000003( 38) 11 C 0.000008( 11) 0.000002( 25) 0.000003( 39) 12 O -0.000002( 12) -0.000003( 26) -0.000004( 40) 13 O 0.000009( 13) 0.000003( 27) 0.000000( 41) 14 H -0.000002( 14) 0.000002( 28) -0.000002( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000014777 RMS 0.000005570 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.05798413 A.U. after 10 cycles Convg = 0.5284D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 67.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91071 -61.87272 -56.39353 -56.38950 -56.38932 Alpha occ. eigenvalues -- -19.22080 -19.21084 -19.16170 -19.15512 -10.34546 Alpha occ. eigenvalues -- -10.33951 -10.27191 -10.23410 -8.58369 -6.53793 Alpha occ. eigenvalues -- -6.52465 -6.52418 -2.65343 -2.64987 -2.64948 Alpha occ. eigenvalues -- -2.63889 -2.63888 -1.12915 -1.12058 -1.03881 Alpha occ. eigenvalues -- -1.03085 -0.85174 -0.76632 -0.71072 -0.63821 Alpha occ. eigenvalues -- -0.60570 -0.52651 -0.50907 -0.50321 -0.48758 Alpha occ. eigenvalues -- -0.48232 -0.46353 -0.43616 -0.42152 -0.41173 Alpha occ. eigenvalues -- -0.40328 -0.37116 -0.34137 -0.33223 -0.30248 Alpha occ. eigenvalues -- -0.29731 -0.28370 -0.27696 Alpha virt. eigenvalues -- -0.04689 -0.01180 0.02917 0.05385 0.06552 Alpha virt. eigenvalues -- 0.10618 0.12578 0.16198 0.18662 0.19804 Alpha virt. eigenvalues -- 0.21292 0.26097 0.27064 0.29757 0.34537 Alpha virt. eigenvalues -- 0.35616 0.41013 0.43481 0.44761 0.46799 Alpha virt. eigenvalues -- 0.47247 0.48658 0.50380 0.52815 0.54778 Alpha virt. eigenvalues -- 0.57162 0.60383 0.62358 0.63503 0.65288 Alpha virt. eigenvalues -- 0.65552 0.67500 0.73833 0.74244 0.76548 Alpha virt. eigenvalues -- 0.78482 0.79601 0.81091 0.84303 0.85686 Alpha virt. eigenvalues -- 0.88147 0.90210 0.90856 0.91987 0.92482 Alpha virt. eigenvalues -- 0.95768 0.97184 0.99489 1.00920 1.05434 Alpha virt. eigenvalues -- 1.07560 1.09852 1.12435 1.16363 1.22131 Alpha virt. eigenvalues -- 1.30582 1.37334 1.37561 1.39661 1.46626 Alpha virt. eigenvalues -- 1.49972 1.53967 1.56805 1.59536 1.64098 Alpha virt. eigenvalues -- 1.68606 1.70137 1.72768 1.74293 1.76867 Alpha virt. eigenvalues -- 1.78418 1.78921 1.80029 1.80578 1.83507 Alpha virt. eigenvalues -- 1.87396 1.90761 1.93352 1.94498 1.97346 Alpha virt. eigenvalues -- 2.00786 2.04655 2.08578 2.19230 2.29751 Alpha virt. eigenvalues -- 2.31702 2.36984 2.38039 2.40472 2.46977 Alpha virt. eigenvalues -- 2.53284 2.55694 2.63427 2.63634 2.70337 Alpha virt. eigenvalues -- 2.72745 2.82307 2.84743 2.95226 2.95870 Alpha virt. eigenvalues -- 3.05170 3.09717 3.80712 3.83647 4.07629 Alpha virt. eigenvalues -- 4.12853 4.16586 4.32680 4.42034 4.57496 Alpha virt. eigenvalues -- 8.63313 73.29769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.497366 0.349665 -0.022207 -0.028449 -0.000139 0.004236 2 C 0.349665 5.358901 0.347056 0.281508 -0.055945 -0.041888 3 H -0.022207 0.347056 0.527226 -0.030857 0.004903 0.000267 4 C -0.028449 0.281508 -0.030857 5.265922 0.244126 0.360078 5 Br -0.000139 -0.055945 0.004903 0.244126 34.965831 -0.032433 6 H 0.004236 -0.041888 0.000267 0.360078 -0.032433 0.497892 7 C -0.020075 0.309070 -0.024736 -0.028903 0.000686 -0.003330 8 O 0.002294 -0.089531 -0.000463 0.001729 -0.000011 0.011612 9 O 0.003931 -0.091666 0.000398 0.001824 -0.000389 0.000274 10 H -0.000325 0.011316 -0.000354 -0.000310 -0.000008 -0.000021 11 C -0.004802 -0.024558 -0.000503 0.294358 -0.031840 -0.036965 12 O 0.000020 0.001219 0.000268 -0.068869 -0.000198 0.003217 13 O 0.004266 0.006232 0.000345 -0.107072 0.001824 0.002962 14 H -0.000082 -0.000406 -0.000091 0.010313 -0.000660 -0.000227 7 8 9 10 11 12 1 H -0.020075 0.002294 0.003931 -0.000325 -0.004802 0.000020 2 C 0.309070 -0.089531 -0.091666 0.011316 -0.024558 0.001219 3 H -0.024736 -0.000463 0.000398 -0.000354 -0.000503 0.000268 4 C -0.028903 0.001729 0.001824 -0.000310 0.294358 -0.068869 5 Br 0.000686 -0.000011 -0.000389 -0.000008 -0.031840 -0.000198 6 H -0.003330 0.011612 0.000274 -0.000021 -0.036965 0.003217 7 C 4.321019 0.571958 0.287602 -0.007438 0.003061 -0.000065 8 O 0.571958 8.026108 -0.082173 0.010142 0.000353 0.000000 9 O 0.287602 -0.082173 8.227024 0.216129 -0.000022 0.000000 10 H -0.007438 0.010142 0.216129 0.361711 0.000001 0.000000 11 C 0.003061 0.000353 -0.000022 0.000001 4.368211 0.586765 12 O -0.000065 0.000000 0.000000 0.000000 0.586765 7.989089 13 O 0.000156 -0.000001 0.000000 0.000000 0.267163 -0.086730 14 H 0.000010 0.000000 0.000000 0.000000 -0.006302 0.009757 13 14 1 H 0.004266 -0.000082 2 C 0.006232 -0.000406 3 H 0.000345 -0.000091 4 C -0.107072 0.010313 5 Br 0.001824 -0.000660 6 H 0.002962 -0.000227 7 C 0.000156 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.267163 -0.006302 12 O -0.086730 0.009757 13 O 8.244645 0.221919 14 H 0.221919 0.341109 Mulliken atomic charges: 1 1 H 0.214302 2 C -0.360975 3 H 0.198748 4 C -0.195400 5 Br -0.095747 6 H 0.234326 7 C 0.590985 8 O -0.452017 9 O -0.562933 10 H 0.409156 11 C 0.585077 12 O -0.434472 13 O -0.555708 14 H 0.424659 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.052075 3 H 0.000000 4 C 0.038926 5 Br -0.095747 6 H 0.000000 7 C 0.590985 8 O -0.452017 9 O -0.153777 10 H 0.000000 11 C 0.585077 12 O -0.434472 13 O -0.131049 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.044651 2 C -0.065168 3 H 0.005226 4 C 0.251679 5 Br -0.236752 6 H 0.013651 7 C 1.088928 8 O -0.690843 9 O -0.687318 10 H 0.277483 11 C 1.026669 12 O -0.665839 13 O -0.661676 14 H 0.299309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.015292 3 H 0.000000 4 C 0.265330 5 Br -0.236752 6 H 0.000000 7 C 1.088928 8 O -0.690843 9 O -0.409834 10 H 0.000000 11 C 1.026669 12 O -0.665839 13 O -0.362367 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.6448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6223 Y= -1.8683 Z= -2.3301 Tot= 3.0508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7282 YY= -60.1358 ZZ= -68.3474 XY= 0.4319 XZ= 2.9840 YZ= 2.0520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6756 YY= 1.2680 ZZ= -6.9436 XY= 0.4319 XZ= 2.9840 YZ= 2.0520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5177 YYY= 30.4406 ZZZ= -6.9578 XYY= -6.2158 XXY= 4.5597 XXZ= -29.7855 XZZ= -11.6285 YZZ= 13.0320 YYZ= -7.3448 XYZ= -13.6466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.0422 YYYY= -507.4168 ZZZZ= -247.2420 XXXY= 9.6774 XXXZ= 43.3958 YYYX= -5.3639 YYYZ= 1.6040 ZZZX= 5.8823 ZZZY= 2.9806 XXYY= -281.4016 XXZZ= -273.9655 YYZZ= -133.6572 XXYZ= 28.6350 YYXZ= 25.3932 ZZXY= 0.5557 N-N= 7.069242589497D+02 E-N=-8.617259390712D+03 KE= 3.008389783732D+03 Exact polarizability: 74.422 4.794 67.053 -2.114 0.317 60.748 Approx polarizability: 95.322 7.398 105.144 -7.313 -1.829 109.634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000081039 -0.000015294 0.000008117 2 6 0.000273266 0.000243568 0.000143460 3 1 -0.000008562 -0.000049341 -0.000034053 4 6 -0.000115817 0.000421710 0.000134783 5 35 0.000340586 -0.000037666 -0.000021560 6 1 -0.000145233 -0.000070926 -0.000019241 7 6 -0.002886627 -0.000286590 0.000632243 8 8 0.001445051 0.000036199 -0.000131025 9 8 0.001850246 -0.000036544 -0.000843695 10 1 -0.000536583 0.000108665 0.000194079 11 6 -0.002092354 -0.000992138 -0.000078057 12 8 0.001499531 0.000457651 -0.000171211 13 8 0.000912495 0.000151483 0.000375302 14 1 -0.000454962 0.000069222 -0.000189143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886627 RMS 0.000771729 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.05944055 A.U. after 10 cycles Convg = 0.5320D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719127D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 67.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91335 -61.87536 -56.39616 -56.39215 -56.39196 Alpha occ. eigenvalues -- -19.22168 -19.20485 -19.16525 -19.14904 -10.34863 Alpha occ. eigenvalues -- -10.33356 -10.27382 -10.22954 -8.58633 -6.54056 Alpha occ. eigenvalues -- -6.52729 -6.52683 -2.65606 -2.65250 -2.65211 Alpha occ. eigenvalues -- -2.64154 -2.64153 -1.13123 -1.11432 -1.04140 Alpha occ. eigenvalues -- -1.02508 -0.85205 -0.76410 -0.71252 -0.63634 Alpha occ. eigenvalues -- -0.60349 -0.52405 -0.50967 -0.49415 -0.48841 Alpha occ. eigenvalues -- -0.48313 -0.46615 -0.43015 -0.42024 -0.41297 Alpha occ. eigenvalues -- -0.39729 -0.37197 -0.34286 -0.32720 -0.30749 Alpha occ. eigenvalues -- -0.28798 -0.28608 -0.28124 Alpha virt. eigenvalues -- -0.05182 -0.00099 0.02426 0.05007 0.07663 Alpha virt. eigenvalues -- 0.10898 0.12656 0.16470 0.18776 0.19508 Alpha virt. eigenvalues -- 0.21889 0.26225 0.26793 0.30057 0.34127 Alpha virt. eigenvalues -- 0.36109 0.40958 0.43085 0.44772 0.46487 Alpha virt. eigenvalues -- 0.47131 0.48444 0.50263 0.52962 0.54774 Alpha virt. eigenvalues -- 0.57835 0.60838 0.62065 0.62798 0.65529 Alpha virt. eigenvalues -- 0.66325 0.67599 0.73452 0.74949 0.76091 Alpha virt. eigenvalues -- 0.78743 0.80031 0.81593 0.84116 0.86274 Alpha virt. eigenvalues -- 0.88370 0.89665 0.91206 0.92244 0.92862 Alpha virt. eigenvalues -- 0.95963 0.98218 0.99659 1.00846 1.04362 Alpha virt. eigenvalues -- 1.07693 1.10053 1.13288 1.16293 1.22478 Alpha virt. eigenvalues -- 1.30801 1.36910 1.37885 1.39778 1.46610 Alpha virt. eigenvalues -- 1.49646 1.54708 1.56889 1.60094 1.63962 Alpha virt. eigenvalues -- 1.69085 1.70536 1.72510 1.74252 1.76825 Alpha virt. eigenvalues -- 1.78770 1.79088 1.79409 1.80690 1.83906 Alpha virt. eigenvalues -- 1.87950 1.91230 1.93025 1.94885 1.97458 Alpha virt. eigenvalues -- 2.00971 2.04547 2.08995 2.19285 2.30128 Alpha virt. eigenvalues -- 2.31748 2.37316 2.37664 2.41236 2.47604 Alpha virt. eigenvalues -- 2.52969 2.55862 2.62561 2.64717 2.70758 Alpha virt. eigenvalues -- 2.72878 2.81565 2.85667 2.94308 2.96944 Alpha virt. eigenvalues -- 3.05066 3.10107 3.81044 3.83828 4.07199 Alpha virt. eigenvalues -- 4.13282 4.17200 4.32646 4.42251 4.57504 Alpha virt. eigenvalues -- 8.63046 73.29498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.498295 0.349327 -0.022290 -0.029097 -0.000301 0.004246 2 C 0.349327 5.364279 0.348578 0.282217 -0.054907 -0.041531 3 H -0.022290 0.348578 0.525795 -0.032113 0.004837 0.000150 4 C -0.029097 0.282217 -0.032113 5.264899 0.241970 0.359865 5 Br -0.000301 -0.054907 0.004837 0.241970 34.969347 -0.032296 6 H 0.004246 -0.041531 0.000150 0.359865 -0.032296 0.495864 7 C -0.018754 0.305667 -0.024126 -0.028058 -0.000073 -0.002611 8 O 0.002251 -0.090176 -0.000398 0.001993 0.000278 0.012263 9 O 0.004127 -0.093354 0.000393 0.001866 -0.000337 0.000287 10 H -0.000309 0.010946 -0.000327 -0.000296 -0.000010 -0.000021 11 C -0.005158 -0.025577 -0.000173 0.295254 -0.030551 -0.037996 12 O 0.000016 0.001230 0.000259 -0.069531 -0.000219 0.002977 13 O 0.004146 0.005869 0.000237 -0.104953 0.001402 0.002931 14 H -0.000073 -0.000424 -0.000094 0.010539 -0.000693 -0.000231 7 8 9 10 11 12 1 H -0.018754 0.002251 0.004127 -0.000309 -0.005158 0.000016 2 C 0.305667 -0.090176 -0.093354 0.010946 -0.025577 0.001230 3 H -0.024126 -0.000398 0.000393 -0.000327 -0.000173 0.000259 4 C -0.028058 0.001993 0.001866 -0.000296 0.295254 -0.069531 5 Br -0.000073 0.000278 -0.000337 -0.000010 -0.030551 -0.000219 6 H -0.002611 0.012263 0.000287 -0.000021 -0.037996 0.002977 7 C 4.310778 0.571867 0.295205 -0.007636 0.003089 -0.000065 8 O 0.571867 8.022229 -0.081927 0.009113 0.000384 0.000000 9 O 0.295205 -0.081927 8.213631 0.220828 -0.000021 0.000000 10 H -0.007636 0.009113 0.220828 0.345959 0.000001 0.000000 11 C 0.003089 0.000384 -0.000021 0.000001 4.373029 0.585798 12 O -0.000065 0.000000 0.000000 0.000000 0.585798 8.002752 13 O 0.000137 -0.000001 0.000000 0.000000 0.265884 -0.086890 14 H 0.000010 0.000000 0.000000 0.000000 -0.006256 0.010336 13 14 1 H 0.004146 -0.000073 2 C 0.005869 -0.000424 3 H 0.000237 -0.000094 4 C -0.104953 0.010539 5 Br 0.001402 -0.000693 6 H 0.002931 -0.000231 7 C 0.000137 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.265884 -0.006256 12 O -0.086890 0.010336 13 O 8.244149 0.218512 14 H 0.218512 0.354131 Mulliken atomic charges: 1 1 H 0.213575 2 C -0.362146 3 H 0.199271 4 C -0.194553 5 Br -0.098447 6 H 0.236103 7 C 0.594570 8 O -0.447877 9 O -0.560699 10 H 0.421754 11 C 0.582293 12 O -0.446662 13 O -0.551422 14 H 0.414241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.050699 3 H 0.000000 4 C 0.041549 5 Br -0.098447 6 H 0.000000 7 C 0.594570 8 O -0.447877 9 O -0.138944 10 H 0.000000 11 C 0.582293 12 O -0.446662 13 O -0.137180 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.043376 2 C -0.068281 3 H 0.006688 4 C 0.250158 5 Br -0.238501 6 H 0.016279 7 C 1.089675 8 O -0.685974 9 O -0.690594 10 H 0.295807 11 C 1.033916 12 O -0.683522 13 O -0.653762 14 H 0.284735 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.018217 3 H 0.000000 4 C 0.266437 5 Br -0.238501 6 H 0.000000 7 C 1.089675 8 O -0.685974 9 O -0.394787 10 H 0.000000 11 C 1.033916 12 O -0.683522 13 O -0.369027 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.5228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3364 Y= -1.8221 Z= -2.3500 Tot= 3.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3725 YY= -60.2837 ZZ= -68.3910 XY= 0.0523 XZ= 2.9539 YZ= 2.0749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9766 YY= 1.0654 ZZ= -7.0419 XY= 0.0523 XZ= 2.9539 YZ= 2.0749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.5047 YYY= 30.6289 ZZZ= -6.9501 XYY= -4.9422 XXY= 4.9416 XXZ= -30.1089 XZZ= -10.7692 YZZ= 13.1709 YYZ= -7.3582 XYZ= -13.5831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -920.1136 YYYY= -508.1873 ZZZZ= -247.3854 XXXY= 3.8840 XXXZ= 42.1421 YYYX= -6.3797 YYYZ= 1.6304 ZZZX= 5.8728 ZZZY= 2.9841 XXYY= -282.9136 XXZZ= -274.0809 YYZZ= -133.9679 XXYZ= 28.9014 YYXZ= 25.2272 ZZXY= -0.1622 N-N= 7.069242589497D+02 E-N=-8.617274123973D+03 KE= 3.008388146133D+03 Exact polarizability: 74.289 4.818 67.137 -2.023 0.383 60.811 Approx polarizability: 95.133 7.400 105.285 -7.120 -1.673 109.722 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078056 0.000032767 -0.000012586 2 6 -0.000284313 -0.000229855 -0.000159253 3 1 0.000013025 0.000046674 0.000013780 4 6 0.000116934 -0.000438316 -0.000118741 5 35 -0.000354437 0.000049063 0.000050351 6 1 0.000159505 0.000043177 0.000022654 7 6 0.002892901 0.000293346 -0.000622433 8 8 -0.001440067 -0.000038165 0.000135721 9 8 -0.001866214 0.000041834 0.000822982 10 1 0.000572495 -0.000085479 -0.000183453 11 6 0.002100846 0.000977598 0.000073469 12 8 -0.001531088 -0.000457857 0.000176368 13 8 -0.000888414 -0.000163147 -0.000382108 14 1 0.000430769 -0.000071640 0.000183250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892901 RMS 0.000773974 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.06007123 A.U. after 10 cycles Convg = 0.9287D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719142D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 67.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91396 -61.87599 -56.39675 -56.39280 -56.39262 Alpha occ. eigenvalues -- -19.21307 -19.21103 -19.15743 -19.15389 -10.34151 Alpha occ. eigenvalues -- -10.33786 -10.27253 -10.22937 -8.58697 -6.54108 Alpha occ. eigenvalues -- -6.52800 -6.52755 -2.65662 -2.65309 -2.65272 Alpha occ. eigenvalues -- -2.64229 -2.64228 -1.12291 -1.11999 -1.03316 Alpha occ. eigenvalues -- -1.03039 -0.85113 -0.76504 -0.71058 -0.63453 Alpha occ. eigenvalues -- -0.60331 -0.52294 -0.50636 -0.49562 -0.48720 Alpha occ. eigenvalues -- -0.48082 -0.46284 -0.43137 -0.41844 -0.40991 Alpha occ. eigenvalues -- -0.39968 -0.37131 -0.33463 -0.33261 -0.30321 Alpha occ. eigenvalues -- -0.29202 -0.28718 -0.27967 Alpha virt. eigenvalues -- -0.04909 -0.00452 0.02782 0.06108 0.06788 Alpha virt. eigenvalues -- 0.11166 0.12751 0.16571 0.18905 0.19857 Alpha virt. eigenvalues -- 0.21760 0.26218 0.27064 0.29893 0.34495 Alpha virt. eigenvalues -- 0.35967 0.40901 0.43194 0.44591 0.46387 Alpha virt. eigenvalues -- 0.47063 0.48380 0.50174 0.53104 0.54910 Alpha virt. eigenvalues -- 0.57607 0.60807 0.62354 0.63397 0.65643 Alpha virt. eigenvalues -- 0.66048 0.67679 0.74092 0.74609 0.76505 Alpha virt. eigenvalues -- 0.78845 0.79989 0.81479 0.84552 0.86090 Alpha virt. eigenvalues -- 0.88429 0.90243 0.91284 0.92366 0.92863 Alpha virt. eigenvalues -- 0.96001 0.97888 0.99806 1.01032 1.05210 Alpha virt. eigenvalues -- 1.07813 1.10137 1.12965 1.16499 1.22520 Alpha virt. eigenvalues -- 1.30899 1.37430 1.37924 1.39839 1.46810 Alpha virt. eigenvalues -- 1.50005 1.54446 1.56830 1.59994 1.64200 Alpha virt. eigenvalues -- 1.69128 1.70485 1.72831 1.74533 1.77110 Alpha virt. eigenvalues -- 1.78812 1.79298 1.79845 1.80813 1.83862 Alpha virt. eigenvalues -- 1.87831 1.91163 1.93454 1.94809 1.97607 Alpha virt. eigenvalues -- 2.01100 2.04780 2.08955 2.19406 2.30141 Alpha virt. eigenvalues -- 2.31981 2.37493 2.37948 2.41045 2.47486 Alpha virt. eigenvalues -- 2.53326 2.55955 2.63269 2.64339 2.70874 Alpha virt. eigenvalues -- 2.72931 2.82187 2.85379 2.95102 2.96505 Alpha virt. eigenvalues -- 3.05395 3.10060 3.81278 3.83833 4.07661 Alpha virt. eigenvalues -- 4.13279 4.17072 4.32846 4.42338 4.57666 Alpha virt. eigenvalues -- 8.62959 73.29391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.498002 0.349796 -0.021533 -0.029458 -0.000380 0.004224 2 C 0.349796 5.358054 0.350056 0.282853 -0.055412 -0.040882 3 H -0.021533 0.350056 0.513313 -0.031092 0.004779 0.000172 4 C -0.029458 0.282853 -0.031092 5.267755 0.239358 0.359258 5 Br -0.000380 -0.055412 0.004779 0.239358 34.987231 -0.032463 6 H 0.004224 -0.040882 0.000172 0.359258 -0.032463 0.495337 7 C -0.019514 0.307881 -0.023979 -0.028322 0.000176 -0.003142 8 O 0.002301 -0.090004 -0.000428 0.001838 0.000235 0.012038 9 O 0.003964 -0.092324 0.000373 0.001879 -0.000357 0.000280 10 H -0.000320 0.011154 -0.000332 -0.000307 -0.000010 -0.000022 11 C -0.004876 -0.025547 -0.000294 0.294637 -0.031385 -0.036882 12 O 0.000019 0.001171 0.000261 -0.068983 -0.000161 0.003182 13 O 0.004203 0.006186 0.000256 -0.106580 0.001785 0.002939 14 H -0.000077 -0.000410 -0.000090 0.010367 -0.000673 -0.000226 7 8 9 10 11 12 1 H -0.019514 0.002301 0.003964 -0.000320 -0.004876 0.000019 2 C 0.307881 -0.090004 -0.092324 0.011154 -0.025547 0.001171 3 H -0.023979 -0.000428 0.000373 -0.000332 -0.000294 0.000261 4 C -0.028322 0.001838 0.001879 -0.000307 0.294637 -0.068983 5 Br 0.000176 0.000235 -0.000357 -0.000010 -0.031385 -0.000161 6 H -0.003142 0.012038 0.000280 -0.000022 -0.036882 0.003182 7 C 4.314983 0.571293 0.292464 -0.007576 0.003052 -0.000065 8 O 0.571293 8.027121 -0.082034 0.009619 0.000369 0.000000 9 O 0.292464 -0.082034 8.217710 0.218311 -0.000021 0.000000 10 H -0.007576 0.009619 0.218311 0.354946 0.000001 0.000000 11 C 0.003052 0.000369 -0.000021 0.000001 4.368413 0.586558 12 O -0.000065 0.000000 0.000000 0.000000 0.586558 7.992305 13 O 0.000147 -0.000001 0.000000 0.000000 0.267420 -0.086780 14 H 0.000010 0.000000 0.000000 0.000000 -0.006301 0.009862 13 14 1 H 0.004203 -0.000077 2 C 0.006186 -0.000410 3 H 0.000256 -0.000090 4 C -0.106580 0.010367 5 Br 0.001785 -0.000673 6 H 0.002939 -0.000226 7 C 0.000147 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.267420 -0.006301 12 O -0.086780 0.009862 13 O 8.243315 0.221168 14 H 0.221168 0.344206 Mulliken atomic charges: 1 1 H 0.213649 2 C -0.362573 3 H 0.208539 4 C -0.193205 5 Br -0.112725 6 H 0.236187 7 C 0.592591 8 O -0.452349 9 O -0.560244 10 H 0.414538 11 C 0.584856 12 O -0.437371 13 O -0.554058 14 H 0.422165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.059615 3 H 0.000000 4 C 0.042982 5 Br -0.112725 6 H 0.000000 7 C 0.592591 8 O -0.452349 9 O -0.145706 10 H 0.000000 11 C 0.584856 12 O -0.437371 13 O -0.131894 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.044774 2 C -0.072873 3 H 0.015104 4 C 0.262071 5 Br -0.256117 6 H 0.015376 7 C 1.090300 8 O -0.691284 9 O -0.687178 10 H 0.285610 11 C 1.026700 12 O -0.669382 13 O -0.658931 14 H 0.295831 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.012995 3 H 0.000000 4 C 0.277447 5 Br -0.256117 6 H 0.000000 7 C 1.090300 8 O -0.691284 9 O -0.401568 10 H 0.000000 11 C 1.026700 12 O -0.669382 13 O -0.363100 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.4670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9565 Y= -2.1673 Z= -2.3418 Tot= 3.3311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4325 YY= -60.1896 ZZ= -68.3501 XY= 0.3217 XZ= 2.9239 YZ= 2.0785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8915 YY= 1.1345 ZZ= -7.0260 XY= 0.3217 XZ= 2.9239 YZ= 2.0785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0356 YYY= 28.7901 ZZZ= -6.9772 XYY= -5.5110 XXY= 3.8960 XXZ= -30.0423 XZZ= -11.2995 YZZ= 12.8212 YYZ= -7.3361 XYZ= -13.5978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -924.9051 YYYY= -508.0774 ZZZZ= -247.2322 XXXY= 7.2192 XXXZ= 42.5417 YYYX= -5.2810 YYYZ= 1.8006 ZZZX= 5.7832 ZZZY= 3.0092 XXYY= -281.1557 XXZZ= -273.7926 YYZZ= -133.6864 XXYZ= 28.8248 YYXZ= 25.2019 ZZXY= 0.3592 N-N= 7.069242589497D+02 E-N=-8.617326117565D+03 KE= 3.008387777440D+03 Exact polarizability: 74.325 4.764 67.004 -2.102 0.332 60.780 Approx polarizability: 95.220 7.341 104.914 -7.294 -1.775 109.717 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018993 -0.000167179 -0.000000289 2 6 0.000180809 0.000160757 0.000045936 3 1 -0.000095942 0.000110281 -0.000021698 4 6 0.000412996 -0.001257194 0.000273314 5 35 -0.000024212 0.000867705 -0.000126209 6 1 0.000011133 0.000122097 -0.000021048 7 6 -0.000060068 -0.000732341 -0.000538192 8 8 0.000103018 0.000738461 0.000313701 9 8 -0.000229821 0.000669237 0.000108212 10 1 0.000052742 -0.000594708 0.000086704 11 6 -0.001241514 -0.000857648 -0.000352074 12 8 0.000603817 0.000789074 -0.000049943 13 8 0.000230264 0.000756338 0.000373630 14 1 0.000075772 -0.000604881 -0.000092044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257194 RMS 0.000478519 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.05732757 A.U. after 10 cycles Convg = 0.9599D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719109D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 67.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91011 -61.87209 -56.39294 -56.38887 -56.38868 Alpha occ. eigenvalues -- -19.21944 -19.21460 -19.16292 -19.15684 -10.34662 Alpha occ. eigenvalues -- -10.34116 -10.27320 -10.23426 -8.58306 -6.53742 Alpha occ. eigenvalues -- -6.52395 -6.52348 -2.65289 -2.64928 -2.64889 Alpha occ. eigenvalues -- -2.63815 -2.63814 -1.12899 -1.12337 -1.03908 Alpha occ. eigenvalues -- -1.03350 -0.85262 -0.76535 -0.71244 -0.63900 Alpha occ. eigenvalues -- -0.60702 -0.52701 -0.51069 -0.49913 -0.49227 Alpha occ. eigenvalues -- -0.48486 -0.46720 -0.43455 -0.42262 -0.41392 Alpha occ. eigenvalues -- -0.40359 -0.37199 -0.34054 -0.33578 -0.30553 Alpha occ. eigenvalues -- -0.29424 -0.28291 -0.27861 Alpha virt. eigenvalues -- -0.04959 -0.00824 0.02574 0.05280 0.06466 Alpha virt. eigenvalues -- 0.10314 0.12485 0.16097 0.18555 0.19468 Alpha virt. eigenvalues -- 0.21409 0.26128 0.26797 0.29914 0.34145 Alpha virt. eigenvalues -- 0.35736 0.41073 0.43376 0.44946 0.46899 Alpha virt. eigenvalues -- 0.47307 0.48718 0.50460 0.52703 0.54678 Alpha virt. eigenvalues -- 0.57371 0.60438 0.62109 0.62920 0.65285 Alpha virt. eigenvalues -- 0.65715 0.67325 0.73583 0.74336 0.76112 Alpha virt. eigenvalues -- 0.78374 0.79640 0.81198 0.83847 0.85868 Alpha virt. eigenvalues -- 0.88116 0.89727 0.90788 0.91900 0.92393 Alpha virt. eigenvalues -- 0.95690 0.97454 0.99463 1.00616 1.04583 Alpha virt. eigenvalues -- 1.07490 1.09718 1.12723 1.16143 1.22095 Alpha virt. eigenvalues -- 1.30487 1.36969 1.37535 1.39434 1.46418 Alpha virt. eigenvalues -- 1.49620 1.54307 1.56775 1.59650 1.63870 Alpha virt. eigenvalues -- 1.68735 1.70120 1.72401 1.74056 1.76642 Alpha virt. eigenvalues -- 1.78461 1.78915 1.79273 1.80408 1.83477 Alpha virt. eigenvalues -- 1.87512 1.90866 1.92998 1.94467 1.97187 Alpha virt. eigenvalues -- 2.00707 2.04371 2.08596 2.19109 2.29765 Alpha virt. eigenvalues -- 2.31505 2.37117 2.37425 2.40644 2.47089 Alpha virt. eigenvalues -- 2.52933 2.55581 2.62727 2.64013 2.70432 Alpha virt. eigenvalues -- 2.72477 2.81692 2.85016 2.94511 2.96231 Alpha virt. eigenvalues -- 3.04937 3.09660 3.80792 3.83330 4.07215 Alpha virt. eigenvalues -- 4.12841 4.16707 4.32464 4.41952 4.57322 Alpha virt. eigenvalues -- 8.63399 73.29874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.497644 0.349227 -0.022969 -0.028089 -0.000055 0.004257 2 C 0.349227 5.364909 0.345312 0.280942 -0.055428 -0.042527 3 H -0.022969 0.345312 0.540084 -0.031851 0.004961 0.000249 4 C -0.028089 0.280942 -0.031851 5.262934 0.246607 0.360724 5 Br -0.000055 -0.055428 0.004961 0.246607 34.948073 -0.032265 6 H 0.004257 -0.042527 0.000249 0.360724 -0.032265 0.498389 7 C -0.019322 0.307155 -0.024891 -0.028626 0.000418 -0.002811 8 O 0.002243 -0.089704 -0.000432 0.001885 0.000033 0.011827 9 O 0.004092 -0.092727 0.000422 0.001811 -0.000368 0.000282 10 H -0.000314 0.011109 -0.000348 -0.000300 -0.000009 -0.000021 11 C -0.005086 -0.024570 -0.000394 0.295138 -0.031035 -0.038099 12 O 0.000017 0.001278 0.000266 -0.069423 -0.000253 0.003011 13 O 0.004206 0.005909 0.000326 -0.105458 0.001446 0.002954 14 H -0.000078 -0.000420 -0.000095 0.010487 -0.000679 -0.000232 7 8 9 10 11 12 1 H -0.019322 0.002243 0.004092 -0.000314 -0.005086 0.000017 2 C 0.307155 -0.089704 -0.092727 0.011109 -0.024570 0.001278 3 H -0.024891 -0.000432 0.000422 -0.000348 -0.000394 0.000266 4 C -0.028626 0.001885 0.001811 -0.000300 0.295138 -0.069423 5 Br 0.000418 0.000033 -0.000368 -0.000009 -0.031035 -0.000253 6 H -0.002811 0.011827 0.000282 -0.000021 -0.038099 0.003011 7 C 4.316464 0.572564 0.290389 -0.007514 0.003099 -0.000065 8 O 0.572564 8.021227 -0.082058 0.009616 0.000368 0.000000 9 O 0.290389 -0.082058 8.222834 0.218825 -0.000022 0.000000 10 H -0.007514 0.009616 0.218825 0.352458 0.000001 0.000000 11 C 0.003099 0.000368 -0.000022 0.000001 4.372694 0.586023 12 O -0.000065 0.000000 0.000000 0.000000 0.586023 7.999534 13 O 0.000145 -0.000001 0.000000 0.000000 0.265623 -0.086836 14 H 0.000010 0.000000 0.000000 0.000000 -0.006255 0.010228 13 14 1 H 0.004206 -0.000078 2 C 0.005909 -0.000420 3 H 0.000326 -0.000095 4 C -0.105458 0.010487 5 Br 0.001446 -0.000679 6 H 0.002954 -0.000232 7 C 0.000145 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.265623 -0.006255 12 O -0.086836 0.010228 13 O 8.245460 0.219334 14 H 0.219334 0.350911 Mulliken atomic charges: 1 1 H 0.214227 2 C -0.360466 3 H 0.189361 4 C -0.196782 5 Br -0.081446 6 H 0.234262 7 C 0.592984 8 O -0.447568 9 O -0.563479 10 H 0.416494 11 C 0.582514 12 O -0.443780 13 O -0.553108 14 H 0.416787 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.043122 3 H 0.000000 4 C 0.037480 5 Br -0.081446 6 H 0.000000 7 C 0.592984 8 O -0.447568 9 O -0.146985 10 H 0.000000 11 C 0.582514 12 O -0.443780 13 O -0.136321 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.043243 2 C -0.060360 3 H -0.003356 4 C 0.239816 5 Br -0.219195 6 H 0.014545 7 C 1.088390 8 O -0.685560 9 O -0.691022 10 H 0.287924 11 C 1.033874 12 O -0.680011 13 O -0.656602 14 H 0.288315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.020474 3 H 0.000000 4 C 0.254361 5 Br -0.219195 6 H 0.000000 7 C 1.088390 8 O -0.685560 9 O -0.403098 10 H 0.000000 11 C 1.033874 12 O -0.680011 13 O -0.368287 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.6987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0027 Y= -1.5227 Z= -2.3384 Tot= 2.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6629 YY= -60.2327 ZZ= -68.3883 XY= 0.1635 XZ= 3.0145 YZ= 2.0488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7651 YY= 1.1953 ZZ= -6.9603 XY= 0.1635 XZ= 3.0145 YZ= 2.0488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0065 YYY= 32.2807 ZZZ= -6.9310 XYY= -5.6484 XXY= 5.6037 XXZ= -29.8553 XZZ= -11.0988 YZZ= 13.3815 YYZ= -7.3670 XYZ= -13.6335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.1091 YYYY= -507.5605 ZZZZ= -247.3937 XXXY= 6.3464 XXXZ= 42.9985 YYYX= -6.4527 YYYZ= 1.4363 ZZZX= 5.9730 ZZZY= 2.9566 XXYY= -283.1551 XXZZ= -274.2505 YYZZ= -133.9396 XXYZ= 28.7150 YYXZ= 25.4211 ZZXY= 0.0360 N-N= 7.069242589497D+02 E-N=-8.617207373051D+03 KE= 3.008390071275D+03 Exact polarizability: 74.349 4.848 67.192 -2.036 0.368 60.776 Approx polarizability: 95.182 7.455 105.526 -7.137 -1.730 109.630 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016779 0.000180106 -0.000002490 2 6 -0.000186828 -0.000106785 -0.000053283 3 1 0.000099535 -0.000145946 0.000000652 4 6 -0.000406933 0.001183499 -0.000251909 5 35 0.000007689 -0.000795342 0.000149684 6 1 -0.000000652 -0.000145346 0.000023673 7 6 0.000061478 0.000730433 0.000542694 8 8 -0.000103616 -0.000735757 -0.000315447 9 8 0.000233068 -0.000658343 -0.000110409 10 1 -0.000056717 0.000610557 -0.000089378 11 6 0.001252001 0.000848476 0.000346923 12 8 -0.000616872 -0.000793779 0.000052857 13 8 -0.000222377 -0.000774174 -0.000381270 14 1 -0.000076556 0.000602403 0.000087703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252001 RMS 0.000472547 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.06042797 A.U. after 10 cycles Convg = 0.4144D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 67.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91203 -61.87404 -56.39485 -56.39083 -56.39064 Alpha occ. eigenvalues -- -19.21493 -19.21218 -19.16077 -19.15632 -10.34443 Alpha occ. eigenvalues -- -10.34004 -10.27339 -10.23113 -8.58501 -6.53927 Alpha occ. eigenvalues -- -6.52596 -6.52550 -2.65477 -2.65119 -2.65081 Alpha occ. eigenvalues -- -2.64020 -2.64019 -1.12533 -1.12162 -1.03620 Alpha occ. eigenvalues -- -1.03247 -0.85190 -0.76496 -0.71134 -0.63597 Alpha occ. eigenvalues -- -0.60474 -0.52482 -0.50866 -0.49776 -0.48968 Alpha occ. eigenvalues -- -0.48301 -0.46491 -0.43303 -0.42015 -0.41163 Alpha occ. eigenvalues -- -0.40166 -0.37144 -0.33739 -0.33450 -0.30468 Alpha occ. eigenvalues -- -0.29399 -0.28503 -0.27965 Alpha virt. eigenvalues -- -0.04950 -0.00678 0.02663 0.05926 0.06707 Alpha virt. eigenvalues -- 0.10826 0.12467 0.16492 0.18719 0.19668 Alpha virt. eigenvalues -- 0.21571 0.26207 0.26897 0.29880 0.34281 Alpha virt. eigenvalues -- 0.35814 0.41018 0.43305 0.44782 0.46674 Alpha virt. eigenvalues -- 0.47186 0.48528 0.50349 0.52952 0.54757 Alpha virt. eigenvalues -- 0.57502 0.60583 0.62190 0.63183 0.65463 Alpha virt. eigenvalues -- 0.65836 0.67510 0.73924 0.74540 0.76333 Alpha virt. eigenvalues -- 0.78617 0.79776 0.81277 0.84137 0.85898 Alpha virt. eigenvalues -- 0.88128 0.90082 0.91058 0.92200 0.92728 Alpha virt. eigenvalues -- 0.95921 0.97786 0.99629 1.00878 1.04821 Alpha virt. eigenvalues -- 1.07541 1.09910 1.12641 1.16290 1.22402 Alpha virt. eigenvalues -- 1.30759 1.37226 1.37747 1.39616 1.46631 Alpha virt. eigenvalues -- 1.49817 1.54396 1.56780 1.59793 1.64027 Alpha virt. eigenvalues -- 1.68968 1.70372 1.72639 1.74289 1.76853 Alpha virt. eigenvalues -- 1.78580 1.79055 1.79512 1.80541 1.83603 Alpha virt. eigenvalues -- 1.87629 1.90992 1.93236 1.94613 1.97391 Alpha virt. eigenvalues -- 2.00873 2.04542 2.08759 2.19239 2.29978 Alpha virt. eigenvalues -- 2.31798 2.37320 2.37796 2.40869 2.47303 Alpha virt. eigenvalues -- 2.53107 2.55763 2.62943 2.64113 2.70700 Alpha virt. eigenvalues -- 2.72758 2.81970 2.85195 2.94666 2.96206 Alpha virt. eigenvalues -- 3.05145 3.09833 3.81122 3.83659 4.07390 Alpha virt. eigenvalues -- 4.13034 4.16819 4.32604 4.42136 4.57478 Alpha virt. eigenvalues -- 8.63183 73.29639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487727 0.350822 -0.021577 -0.028504 -0.000337 0.004239 2 C 0.350822 5.360569 0.347925 0.281400 -0.055090 -0.042203 3 H -0.021577 0.347925 0.527224 -0.031962 0.004853 0.000251 4 C -0.028504 0.281400 -0.031962 5.266848 0.243549 0.358763 5 Br -0.000337 -0.055090 0.004853 0.243549 34.964316 -0.032879 6 H 0.004239 -0.042203 0.000251 0.358763 -0.032879 0.506957 7 C -0.019076 0.308268 -0.024677 -0.028412 0.000293 -0.003076 8 O 0.002247 -0.090220 -0.000384 0.001712 0.000142 0.012166 9 O 0.003914 -0.092042 0.000358 0.001852 -0.000358 0.000284 10 H -0.000310 0.011118 -0.000341 -0.000304 -0.000010 -0.000022 11 C -0.004922 -0.025166 -0.000330 0.295248 -0.030911 -0.038022 12 O 0.000018 0.001218 0.000265 -0.069660 -0.000215 0.003203 13 O 0.004153 0.006077 0.000274 -0.106051 0.001525 0.003003 14 H -0.000077 -0.000407 -0.000091 0.010345 -0.000666 -0.000232 7 8 9 10 11 12 1 H -0.019076 0.002247 0.003914 -0.000310 -0.004922 0.000018 2 C 0.308268 -0.090220 -0.092042 0.011118 -0.025166 0.001218 3 H -0.024677 -0.000384 0.000358 -0.000341 -0.000330 0.000265 4 C -0.028412 0.001712 0.001852 -0.000304 0.295248 -0.069660 5 Br 0.000293 0.000142 -0.000358 -0.000010 -0.030911 -0.000215 6 H -0.003076 0.012166 0.000284 -0.000022 -0.038022 0.003203 7 C 4.313722 0.570195 0.294718 -0.007547 0.003071 -0.000065 8 O 0.570195 8.033548 -0.081962 0.009418 0.000369 0.000000 9 O 0.294718 -0.081962 8.211101 0.218595 -0.000022 0.000000 10 H -0.007547 0.009418 0.218595 0.354185 0.000001 0.000000 11 C 0.003071 0.000369 -0.000022 0.000001 4.367129 0.585331 12 O -0.000065 0.000000 0.000000 0.000000 0.585331 8.004207 13 O 0.000146 -0.000001 0.000000 0.000000 0.270452 -0.086855 14 H 0.000010 0.000000 0.000000 0.000000 -0.006271 0.009692 13 14 1 H 0.004153 -0.000077 2 C 0.006077 -0.000407 3 H 0.000274 -0.000091 4 C -0.106051 0.010345 5 Br 0.001525 -0.000666 6 H 0.003003 -0.000232 7 C 0.000146 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.270452 -0.006271 12 O -0.086855 0.009692 13 O 8.235038 0.221117 14 H 0.221117 0.344736 Mulliken atomic charges: 1 1 H 0.221682 2 C -0.362271 3 H 0.198211 4 C -0.194824 5 Br -0.094213 6 H 0.227568 7 C 0.592431 8 O -0.457232 9 O -0.556438 10 H 0.415217 11 C 0.584043 12 O -0.447137 13 O -0.548879 14 H 0.421843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.057622 3 H 0.000000 4 C 0.032744 5 Br -0.094213 6 H 0.000000 7 C 0.592431 8 O -0.457232 9 O -0.141221 10 H 0.000000 11 C 0.584043 12 O -0.447137 13 O -0.127036 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.049657 2 C -0.068755 3 H 0.005932 4 C 0.250359 5 Br -0.234695 6 H 0.009645 7 C 1.091857 8 O -0.697593 9 O -0.683981 10 H 0.286783 11 C 1.033570 12 O -0.683614 13 O -0.654874 14 H 0.295708 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.013166 3 H 0.000000 4 C 0.260004 5 Br -0.234695 6 H 0.000000 7 C 1.091857 8 O -0.697593 9 O -0.397197 10 H 0.000000 11 C 1.033570 12 O -0.683614 13 O -0.359166 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.5615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9895 Y= -1.8469 Z= -2.6321 Tot= 3.3642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5309 YY= -60.1722 ZZ= -68.3963 XY= 0.1926 XZ= 2.9565 YZ= 2.1896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8356 YY= 1.1943 ZZ= -7.0298 XY= 0.1926 XZ= 2.9565 YZ= 2.1896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.7890 YYY= 30.5652 ZZZ= -7.7986 XYY= -5.5463 XXY= 4.6659 XXZ= -31.1389 XZZ= -11.2370 YZZ= 13.0735 YYZ= -7.8157 XYZ= -13.7364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.2305 YYYY= -507.5967 ZZZZ= -247.4613 XXXY= 6.3235 XXXZ= 42.2941 YYYX= -5.9692 YYYZ= 1.8493 ZZZX= 5.8112 ZZZY= 3.4623 XXYY= -282.0357 XXZZ= -274.1540 YYZZ= -133.7202 XXYZ= 29.7120 YYXZ= 25.6648 ZZXY= 0.0970 N-N= 7.069242589497D+02 E-N=-8.617269288647D+03 KE= 3.008388227294D+03 Exact polarizability: 74.289 4.772 67.073 -2.099 0.352 60.779 Approx polarizability: 95.132 7.340 105.183 -7.250 -1.734 109.643 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024100 -0.000055016 -0.000008130 2 6 0.000036842 0.000144358 -0.000028631 3 1 0.000012835 -0.000026304 -0.000163457 4 6 0.000038204 0.000162040 -0.000086060 5 35 -0.000041165 -0.000054868 0.000181094 6 1 0.000007552 -0.000097071 -0.000055263 7 6 0.000425286 -0.000578290 -0.002557936 8 8 0.000333612 0.000390332 0.001736148 9 8 -0.000948573 0.000058843 0.001375431 10 1 0.000100025 0.000076072 -0.000469225 11 6 0.000257081 -0.000025193 -0.002891429 12 8 -0.000633558 -0.000262778 0.001528170 13 8 0.000465202 0.000294732 0.002052455 14 1 -0.000077441 -0.000026858 -0.000613167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891429 RMS 0.000840040 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. 160 basis functions, 327 primitive gaussians, 160 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 706.9242589497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 The nuclear repulsion energy is now 706.9242589497 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) = -3028.05694829 A.U. after 10 cycles Convg = 0.4076D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 160 NOA= 48 NOB= 48 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.19719128D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 67.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91201 -61.87402 -56.39482 -56.39082 -56.39063 Alpha occ. eigenvalues -- -19.21759 -19.21346 -19.15958 -19.15441 -10.34370 Alpha occ. eigenvalues -- -10.33896 -10.27234 -10.23250 -8.58500 -6.53921 Alpha occ. eigenvalues -- -6.52597 -6.52551 -2.65472 -2.65116 -2.65078 Alpha occ. eigenvalues -- -2.64022 -2.64021 -1.12659 -1.12176 -1.03603 Alpha occ. eigenvalues -- -1.03141 -0.85179 -0.76538 -0.71176 -0.63757 Alpha occ. eigenvalues -- -0.60559 -0.52514 -0.50835 -0.49701 -0.48993 Alpha occ. eigenvalues -- -0.48262 -0.46509 -0.43288 -0.42086 -0.41218 Alpha occ. eigenvalues -- -0.40161 -0.37191 -0.33775 -0.33389 -0.30364 Alpha occ. eigenvalues -- -0.29218 -0.28503 -0.27920 Alpha virt. eigenvalues -- -0.04909 -0.00597 0.02685 0.05468 0.06537 Alpha virt. eigenvalues -- 0.10643 0.12764 0.16193 0.18743 0.19660 Alpha virt. eigenvalues -- 0.21601 0.26181 0.26948 0.29897 0.34365 Alpha virt. eigenvalues -- 0.35894 0.40957 0.43265 0.44759 0.46616 Alpha virt. eigenvalues -- 0.47196 0.48569 0.50293 0.52843 0.54816 Alpha virt. eigenvalues -- 0.57477 0.60659 0.62280 0.63125 0.65464 Alpha virt. eigenvalues -- 0.65927 0.67489 0.73748 0.74400 0.76282 Alpha virt. eigenvalues -- 0.78596 0.79858 0.81397 0.84269 0.86062 Alpha virt. eigenvalues -- 0.88409 0.89884 0.91030 0.92050 0.92531 Alpha virt. eigenvalues -- 0.95772 0.97554 0.99648 1.00770 1.04973 Alpha virt. eigenvalues -- 1.07764 1.09943 1.13047 1.16352 1.22213 Alpha virt. eigenvalues -- 1.30627 1.37175 1.37710 1.39656 1.46599 Alpha virt. eigenvalues -- 1.49812 1.54367 1.56816 1.59848 1.64042 Alpha virt. eigenvalues -- 1.68891 1.70228 1.72592 1.74304 1.76897 Alpha virt. eigenvalues -- 1.78694 1.79157 1.79606 1.80681 1.83735 Alpha virt. eigenvalues -- 1.87714 1.91037 1.93216 1.94663 1.97402 Alpha virt. eigenvalues -- 2.00935 2.04609 2.08793 2.19276 2.29927 Alpha virt. eigenvalues -- 2.31689 2.37287 2.37578 2.40820 2.47272 Alpha virt. eigenvalues -- 2.53151 2.55772 2.63052 2.64239 2.70606 Alpha virt. eigenvalues -- 2.72648 2.81909 2.85199 2.94948 2.96531 Alpha virt. eigenvalues -- 3.05188 3.09886 3.80951 3.83500 4.07486 Alpha virt. eigenvalues -- 4.13087 4.16961 4.32706 4.42154 4.57510 Alpha virt. eigenvalues -- 8.63177 73.29628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.508156 0.348041 -0.022922 -0.029046 -0.000099 0.004241 2 C 0.348041 5.362171 0.347749 0.282498 -0.055753 -0.041195 3 H -0.022922 0.347749 0.525782 -0.031004 0.004885 0.000168 4 C -0.029046 0.282498 -0.031004 5.263531 0.242624 0.361083 5 Br -0.000099 -0.055753 0.004885 0.242624 34.970845 -0.031855 6 H 0.004241 -0.041195 0.000168 0.361083 -0.031855 0.486980 7 C -0.019757 0.306777 -0.024191 -0.028536 0.000299 -0.002880 8 O 0.002298 -0.089491 -0.000476 0.002010 0.000127 0.011702 9 O 0.004144 -0.093019 0.000435 0.001839 -0.000367 0.000278 10 H -0.000325 0.011147 -0.000339 -0.000302 -0.000009 -0.000021 11 C -0.005038 -0.024975 -0.000355 0.294616 -0.031520 -0.036953 12 O 0.000017 0.001232 0.000262 -0.068760 -0.000199 0.002990 13 O 0.004255 0.006022 0.000307 -0.105985 0.001703 0.002890 14 H -0.000078 -0.000424 -0.000094 0.010512 -0.000687 -0.000226 7 8 9 10 11 12 1 H -0.019757 0.002298 0.004144 -0.000325 -0.005038 0.000017 2 C 0.306777 -0.089491 -0.093019 0.011147 -0.024975 0.001232 3 H -0.024191 -0.000476 0.000435 -0.000339 -0.000355 0.000262 4 C -0.028536 0.002010 0.001839 -0.000302 0.294616 -0.068760 5 Br 0.000299 0.000127 -0.000367 -0.000009 -0.031520 -0.000199 6 H -0.002880 0.011702 0.000278 -0.000021 -0.036953 0.002990 7 C 4.317748 0.573640 0.288135 -0.007539 0.003079 -0.000065 8 O 0.573640 8.014816 -0.082131 0.009817 0.000368 0.000000 9 O 0.288135 -0.082131 8.229446 0.218536 -0.000021 0.000000 10 H -0.007539 0.009817 0.218536 0.353219 0.000001 0.000000 11 C 0.003079 0.000368 -0.000021 0.000001 4.373902 0.587274 12 O -0.000065 0.000000 0.000000 0.000000 0.587274 7.987622 13 O 0.000146 -0.000001 0.000000 0.000000 0.262572 -0.086763 14 H 0.000010 0.000000 0.000000 0.000000 -0.006276 0.010406 13 14 1 H 0.004255 -0.000078 2 C 0.006022 -0.000424 3 H 0.000307 -0.000094 4 C -0.105985 0.010512 5 Br 0.001703 -0.000687 6 H 0.002890 -0.000226 7 C 0.000146 0.000010 8 O -0.000001 0.000000 9 O 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.262572 -0.006276 12 O -0.086763 0.010406 13 O 8.253742 0.219370 14 H 0.219370 0.350379 Mulliken atomic charges: 1 1 H 0.206112 2 C -0.360781 3 H 0.199792 4 C -0.195080 5 Br -0.099994 6 H 0.242799 7 C 0.593132 8 O -0.442680 9 O -0.567273 10 H 0.415816 11 C 0.583325 12 O -0.434017 13 O -0.558259 14 H 0.417107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.045124 3 H 0.000000 4 C 0.047720 5 Br -0.099994 6 H 0.000000 7 C 0.593132 8 O -0.442680 9 O -0.151457 10 H 0.000000 11 C 0.583325 12 O -0.434017 13 O -0.141152 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.038288 2 C -0.064529 3 H 0.005931 4 C 0.251514 5 Br -0.240511 6 H 0.020207 7 C 1.086772 8 O -0.679228 9 O -0.694188 10 H 0.286751 11 C 1.026910 12 O -0.665748 13 O -0.660605 14 H 0.288437 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.020310 3 H 0.000000 4 C 0.271721 5 Br -0.240511 6 H 0.000000 7 C 1.086772 8 O -0.679228 9 O -0.407437 10 H 0.000000 11 C 1.026910 12 O -0.665748 13 O -0.372168 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1795.6026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9697 Y= -1.8436 Z= -2.0482 Tot= 2.9213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5639 YY= -60.2472 ZZ= -68.3435 XY= 0.2923 XZ= 2.9824 YZ= 1.9377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8210 YY= 1.1377 ZZ= -6.9586 XY= 0.2923 XZ= 2.9824 YZ= 1.9377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.2541 YYY= 30.5033 ZZZ= -6.1100 XYY= -5.6127 XXY= 4.8330 XXZ= -28.7594 XZZ= -11.1619 YZZ= 13.1297 YYZ= -6.8879 XYZ= -13.4954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.7805 YYYY= -508.0053 ZZZZ= -247.1752 XXXY= 7.2404 XXXZ= 43.2469 YYYX= -5.7714 YYYZ= 1.3868 ZZZX= 5.9465 ZZZY= 2.5027 XXYY= -282.2714 XXZZ= -273.8904 YYZZ= -133.9055 XXYZ= 27.8283 YYXZ= 24.9591 ZZXY= 0.2983 N-N= 7.069242589497D+02 E-N=-8.617264689353D+03 KE= 3.008389622370D+03 Exact polarizability: 74.380 4.838 67.109 -2.036 0.348 60.780 Approx polarizability: 95.260 7.451 105.227 -7.177 -1.767 109.710 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025907 0.000072786 -0.000015687 2 6 -0.000036415 -0.000126706 0.000040726 3 1 -0.000010065 0.000027629 0.000138386 4 6 -0.000039888 -0.000179446 0.000085289 5 35 0.000028157 0.000064624 -0.000155077 6 1 0.000003418 0.000068830 0.000077003 7 6 -0.000430088 0.000578712 0.002550761 8 8 -0.000330389 -0.000390314 -0.001709898 9 8 0.000954507 -0.000046098 -0.001393342 10 1 -0.000102928 -0.000061989 0.000467560 11 6 -0.000249088 0.000008554 0.002891276 12 8 0.000618767 0.000265227 -0.001508200 13 8 -0.000454393 -0.000310772 -0.002074221 14 1 0.000074311 0.000028963 0.000605425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891276 RMS 0.000838835 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= 3 J= 2 Difference= 5.0858088389D-04 Isotropic polarizability= 67.40 Bohr**3. 1 2 3 1 0.743413D+02 2 0.480506D+01 0.670928D+02 3 -0.206810D+01 0.349143D+00 0.607787D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9271818254D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.0809857632D-03 Max difference in off-diagonal hyperpolarizabilities= 3.5206236513D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.354156D+02 K= 2 block: 1 2 1 -0.639947D+01 2 -0.221855D+02 -0.497508D+02 K= 3 block: 1 2 3 1 -0.240871D+02 2 -0.174819D+02 -0.951574D+01 3 -0.165895D+02 0.111789D+01 -0.349058D+00 Full mass-weighted force constant matrix: Low frequencies --- -3.9609 -0.0106 0.0042 0.0125 4.6639 9.2718 Low frequencies --- 36.2382 46.6396 62.9442 Diagonal vibrational polarizability: 26.3666847 44.8626218 15.9453809 Diagonal vibrational hyperpolarizability: 52.9221358 -261.8402536 -116.2647703 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 -- 36.1904 46.6367 62.9364 Red. masses -- 11.3679 13.7111 6.7304 Frc consts -- 0.0088 0.0176 0.0157 IR Inten -- 0.8891 1.4690 0.3050 Raman Activ -- 0.9109 1.6091 0.6415 Depolar (P) -- 0.7432 0.7499 0.7462 Depolar (U) -- 0.8527 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 -0.03 -0.02 0.04 -0.05 -0.12 -0.40 0.16 2 6 0.01 0.05 -0.03 0.02 0.01 -0.06 -0.05 -0.15 0.18 3 1 0.02 0.04 -0.09 0.06 0.00 -0.11 0.06 -0.12 0.44 4 6 0.01 0.01 -0.01 0.02 -0.06 -0.01 -0.07 -0.08 0.08 5 35 -0.04 0.02 0.07 -0.02 -0.02 0.12 0.12 -0.09 0.02 6 1 0.00 -0.03 -0.01 0.01 -0.11 -0.01 -0.15 -0.06 0.10 7 6 0.02 0.03 -0.05 0.02 0.03 -0.10 -0.07 0.11 0.00 8 8 -0.04 0.47 -0.20 0.03 0.13 -0.13 -0.04 0.29 -0.08 9 8 0.12 -0.55 0.11 0.02 -0.06 -0.09 -0.15 0.16 -0.08 10 1 0.12 -0.53 0.09 0.02 -0.04 -0.12 -0.16 0.35 -0.20 11 6 0.03 -0.02 -0.05 -0.02 0.03 -0.06 -0.09 0.00 -0.02 12 8 0.07 -0.17 -0.06 -0.30 0.54 -0.12 -0.13 -0.04 -0.08 13 8 -0.01 0.12 -0.06 0.28 -0.48 -0.05 -0.04 0.12 -0.04 14 1 0.01 0.08 -0.07 0.21 -0.32 -0.10 -0.06 0.16 -0.11 4 5 6 A A A Frequencies -- 121.2606 146.8097 246.2101 Red. masses -- 6.3266 8.9443 7.2114 Frc consts -- 0.0548 0.1136 0.2576 IR Inten -- 0.5131 0.4294 2.2379 Raman Activ -- 0.2899 1.4303 1.1772 Depolar (P) -- 0.6956 0.7340 0.1722 Depolar (U) -- 0.8205 0.8466 0.2937 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.25 -0.24 -0.17 0.01 0.02 0.23 -0.23 0.06 2 6 0.01 0.04 -0.27 -0.16 0.04 0.02 0.11 -0.03 0.10 3 1 0.04 0.01 -0.48 -0.21 0.04 0.05 0.16 0.00 0.29 4 6 0.02 -0.08 -0.16 -0.13 0.10 0.00 -0.08 -0.04 -0.15 5 35 0.08 -0.04 0.02 0.11 0.15 0.01 0.01 0.05 0.02 6 1 0.12 -0.15 -0.17 -0.14 0.11 0.00 -0.26 -0.05 -0.12 7 6 -0.07 0.06 -0.05 -0.15 -0.01 -0.01 0.15 0.04 0.08 8 8 -0.31 0.08 -0.01 -0.12 -0.02 -0.01 0.30 0.04 0.05 9 8 0.12 0.10 0.14 -0.19 -0.04 -0.03 0.08 0.00 0.00 10 1 0.03 0.15 0.31 -0.16 -0.07 -0.07 0.12 -0.03 -0.06 11 6 -0.03 -0.03 0.00 -0.03 -0.12 -0.01 -0.14 -0.07 -0.15 12 8 0.06 0.07 0.12 0.04 -0.30 -0.01 -0.03 0.00 -0.02 13 8 -0.22 -0.08 0.05 0.09 -0.35 0.00 -0.40 -0.18 -0.08 14 1 -0.25 -0.03 0.19 0.21 -0.64 0.01 -0.42 -0.18 0.18 7 8 9 A A A Frequencies -- 274.8122 360.2726 467.2275 Red. masses -- 3.3469 9.7064 3.3672 Frc consts -- 0.1489 0.7423 0.4331 IR Inten -- 1.1282 1.5305 8.4448 Raman Activ -- 1.0161 4.7659 5.2061 Depolar (P) -- 0.6840 0.1985 0.2088 Depolar (U) -- 0.8124 0.3313 0.3454 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.68 -0.01 -0.16 -0.29 -0.02 -0.29 -0.30 0.06 2 6 -0.03 0.28 -0.06 0.03 -0.16 -0.02 -0.10 0.09 0.10 3 1 0.03 0.21 -0.50 0.07 -0.14 0.11 -0.06 0.16 0.51 4 6 -0.07 0.02 0.09 -0.01 -0.11 0.12 -0.09 0.22 0.04 5 35 0.03 -0.05 -0.02 0.00 0.09 -0.02 0.00 -0.06 0.01 6 1 -0.05 -0.02 0.09 0.13 0.01 0.09 -0.19 0.15 0.05 7 6 0.01 0.11 0.02 0.12 -0.07 -0.17 -0.01 0.09 -0.13 8 8 0.13 0.00 0.04 -0.04 -0.06 -0.15 -0.03 -0.08 -0.07 9 8 -0.02 -0.02 0.00 0.39 0.08 0.04 0.16 0.02 0.02 10 1 0.05 -0.24 0.01 0.19 0.27 0.34 0.11 -0.21 0.30 11 6 -0.08 -0.03 0.05 -0.15 -0.11 0.19 -0.03 0.12 -0.04 12 8 -0.15 -0.07 -0.01 -0.40 -0.18 -0.03 0.07 0.00 -0.01 13 8 -0.01 0.01 0.04 0.04 0.04 0.15 -0.03 -0.02 -0.03 14 1 0.00 -0.01 -0.02 0.02 0.13 -0.05 0.12 -0.37 0.05 10 11 12 A A A Frequencies -- 538.3995 580.2950 595.2524 Red. masses -- 1.9972 3.2957 2.7593 Frc consts -- 0.3411 0.6539 0.5760 IR Inten -- 13.7942 24.9979 99.6701 Raman Activ -- 7.7232 0.9199 2.4628 Depolar (P) -- 0.6143 0.6615 0.4764 Depolar (U) -- 0.7611 0.7963 0.6454 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.29 -0.02 -0.21 0.38 0.20 -0.19 0.06 0.03 2 6 0.07 0.04 0.02 0.00 0.07 0.14 -0.12 -0.01 0.02 3 1 0.35 0.08 0.35 -0.05 0.01 -0.21 -0.06 -0.03 -0.07 4 6 0.04 -0.08 0.00 0.06 -0.04 0.28 -0.12 -0.11 0.04 5 35 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 6 1 0.06 -0.05 -0.01 -0.14 -0.05 0.31 -0.20 -0.11 0.05 7 6 -0.02 0.20 -0.05 0.04 -0.07 -0.03 -0.07 0.01 -0.04 8 8 -0.07 -0.06 0.05 -0.11 -0.01 -0.02 0.10 -0.01 -0.07 9 8 -0.03 -0.03 -0.05 0.05 -0.01 -0.05 0.03 0.03 0.08 10 1 0.15 -0.64 0.01 0.00 0.25 -0.14 -0.07 -0.01 0.34 11 6 0.04 -0.09 0.01 0.12 -0.05 -0.07 -0.04 -0.11 -0.03 12 8 -0.02 0.01 0.00 0.06 0.04 -0.10 0.09 0.05 0.14 13 8 0.00 0.00 0.01 -0.11 -0.07 -0.03 0.07 -0.01 -0.10 14 1 -0.15 0.35 -0.02 -0.33 0.37 0.30 -0.20 0.64 -0.43 13 14 15 A A A Frequencies -- 641.0113 655.9749 701.6339 Red. masses -- 1.6787 2.5707 1.7261 Frc consts -- 0.4064 0.6517 0.5006 IR Inten -- 136.2915 48.0485 43.5692 Raman Activ -- 10.6177 4.3823 2.6619 Depolar (P) -- 0.3310 0.7243 0.7473 Depolar (U) -- 0.4974 0.8401 0.8554 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.12 -0.06 0.13 0.03 0.04 0.12 0.15 0.05 2 6 -0.02 0.02 -0.03 0.07 0.08 0.05 0.02 -0.04 0.03 3 1 -0.15 0.05 0.14 0.02 0.09 0.09 -0.16 -0.06 -0.18 4 6 0.02 0.15 -0.09 -0.09 0.06 -0.06 -0.02 0.05 -0.01 5 35 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.12 0.15 -0.10 -0.17 0.07 -0.05 -0.07 0.07 0.00 7 6 -0.01 -0.03 0.01 0.11 -0.01 0.03 0.07 -0.13 0.05 8 8 0.03 0.01 -0.01 -0.12 -0.01 0.07 -0.05 0.06 0.01 9 8 -0.01 0.00 0.03 0.07 -0.07 -0.12 0.02 0.09 -0.08 10 1 -0.07 0.18 0.01 0.05 0.55 -0.56 0.24 -0.84 0.14 11 6 0.05 0.00 0.02 -0.11 -0.04 0.00 -0.04 0.04 0.00 12 8 -0.03 -0.04 -0.06 0.00 0.00 0.12 0.00 -0.02 0.02 13 8 0.01 -0.06 0.06 0.05 0.00 -0.06 0.01 -0.02 -0.01 14 1 -0.38 0.80 0.12 -0.02 0.21 -0.39 -0.07 0.18 -0.09 16 17 18 A A A Frequencies -- 780.0117 883.3354 920.8049 Red. masses -- 5.7621 4.5196 3.0057 Frc consts -- 2.0656 2.0778 1.5015 IR Inten -- 25.8833 1.9318 14.6021 Raman Activ -- 3.1828 1.7159 10.1564 Depolar (P) -- 0.1289 0.3942 0.1268 Depolar (U) -- 0.2284 0.5655 0.2250 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.04 -0.04 0.35 0.05 0.06 0.37 0.30 0.18 2 6 0.02 -0.12 -0.07 0.26 0.10 0.07 0.15 0.04 0.17 3 1 0.28 -0.15 -0.21 0.32 0.10 0.11 0.33 -0.02 -0.20 4 6 0.00 -0.15 0.09 0.22 0.09 0.08 -0.16 -0.07 -0.14 5 35 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.25 0.10 0.32 0.14 0.07 -0.54 0.03 -0.08 7 6 0.01 0.15 -0.01 -0.07 -0.09 -0.07 -0.06 -0.02 -0.06 8 8 0.01 -0.02 0.06 -0.02 -0.04 -0.15 -0.03 -0.04 -0.10 9 8 0.02 -0.04 -0.01 -0.13 0.02 0.11 -0.02 0.00 0.02 10 1 0.04 0.12 -0.18 -0.26 0.06 0.36 -0.16 0.07 0.25 11 6 -0.20 0.50 -0.03 -0.13 0.06 0.04 0.01 0.03 -0.05 12 8 0.08 -0.12 -0.02 -0.06 -0.05 0.10 0.03 0.01 -0.06 13 8 0.06 -0.14 0.02 -0.04 -0.05 -0.16 0.05 0.03 0.17 14 1 -0.24 0.51 0.06 -0.05 0.00 -0.37 0.04 0.05 0.17 19 20 21 A A A Frequencies -- 962.3520 1086.0173 1164.3510 Red. masses -- 2.3807 3.2947 1.6430 Frc consts -- 1.2990 2.2895 1.3124 IR Inten -- 21.1109 7.4715 164.0602 Raman Activ -- 3.9276 1.3698 3.1328 Depolar (P) -- 0.6901 0.7470 0.7452 Depolar (U) -- 0.8167 0.8552 0.8540 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.41 -0.13 -0.10 0.35 0.28 0.69 -0.01 -0.06 2 6 -0.03 0.23 -0.05 -0.15 0.07 0.24 0.00 -0.02 0.00 3 1 -0.09 0.31 0.58 -0.51 0.04 -0.06 -0.10 -0.01 0.04 4 6 -0.02 -0.15 0.00 0.21 -0.14 -0.20 -0.04 0.05 0.05 5 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 -0.49 0.00 0.46 0.06 -0.26 0.19 -0.50 0.04 7 6 0.04 -0.17 0.05 -0.05 0.05 -0.01 -0.14 0.03 0.04 8 8 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.04 9 8 -0.02 0.03 0.00 0.06 -0.01 -0.05 0.07 -0.03 -0.11 10 1 -0.02 0.00 0.03 -0.04 0.03 0.14 -0.18 0.08 0.36 11 6 -0.02 0.05 -0.03 -0.03 0.05 0.03 0.01 -0.01 0.01 12 8 0.02 -0.01 -0.02 -0.02 -0.03 0.01 0.00 0.00 0.01 13 8 0.02 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.02 14 1 0.02 0.00 0.05 0.01 -0.02 -0.10 -0.01 0.00 0.10 22 23 24 A A A Frequencies -- 1183.8373 1214.0216 1262.9177 Red. masses -- 1.6421 1.7358 1.3283 Frc consts -- 1.3559 1.5073 1.2482 IR Inten -- 165.1833 155.5753 45.3163 Raman Activ -- 4.0693 6.7614 1.9580 Depolar (P) -- 0.3542 0.7395 0.7487 Depolar (U) -- 0.5231 0.8502 0.8563 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.08 -0.02 -0.26 -0.06 -0.03 0.53 -0.04 -0.06 2 6 -0.02 0.04 -0.01 -0.01 0.01 -0.04 -0.01 0.00 0.00 3 1 0.39 0.02 0.01 0.39 0.01 0.02 -0.26 0.02 0.05 4 6 -0.09 -0.08 -0.02 0.07 0.00 0.03 -0.07 -0.05 0.07 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.16 0.65 -0.09 -0.03 0.46 0.03 0.48 0.50 -0.04 7 6 -0.03 -0.05 0.03 -0.08 -0.05 0.05 0.00 0.03 -0.02 8 8 0.00 0.01 0.02 0.02 0.03 0.06 0.00 -0.02 -0.03 9 8 0.03 0.00 -0.04 0.04 -0.02 -0.09 0.00 0.01 0.04 10 1 -0.08 0.05 0.15 -0.20 0.09 0.37 0.15 -0.06 -0.26 11 6 0.06 0.04 0.08 -0.05 -0.02 -0.07 -0.03 -0.01 -0.04 12 8 -0.02 -0.01 0.03 0.03 0.01 -0.04 0.04 0.02 -0.04 13 8 0.02 0.00 -0.12 -0.03 -0.01 0.10 -0.01 0.00 0.05 14 1 -0.05 0.02 0.55 0.04 -0.02 -0.57 0.02 -0.01 -0.21 25 26 27 A A A Frequencies -- 1293.9805 1352.6512 1387.9489 Red. masses -- 1.2205 1.6476 2.6877 Frc consts -- 1.2040 1.7761 3.0505 IR Inten -- 18.6056 9.9722 59.5353 Raman Activ -- 8.5160 2.5438 1.2634 Depolar (P) -- 0.7051 0.7350 0.7238 Depolar (U) -- 0.8270 0.8473 0.8398 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 0.07 -0.33 -0.01 0.05 0.07 -0.07 -0.01 2 6 -0.08 0.00 0.06 0.07 -0.02 0.02 0.01 0.01 0.00 3 1 0.70 -0.06 -0.12 -0.20 -0.03 -0.10 -0.08 0.01 -0.04 4 6 -0.04 0.05 -0.02 -0.11 0.01 0.01 -0.09 -0.04 -0.02 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.34 -0.10 0.58 -0.11 -0.11 -0.16 -0.07 -0.01 7 6 0.00 -0.04 0.01 0.15 0.02 -0.06 0.03 0.01 -0.01 8 8 0.00 0.00 -0.02 -0.02 0.01 0.05 0.00 0.00 0.00 9 8 0.01 0.01 0.03 -0.06 -0.02 -0.03 -0.01 0.00 0.00 10 1 0.14 -0.03 -0.23 -0.34 0.10 0.54 -0.04 0.01 0.06 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.21 0.10 0.25 12 8 0.01 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.07 13 8 -0.01 0.00 0.01 0.00 0.00 0.01 -0.09 -0.04 -0.04 14 1 0.00 0.00 -0.11 0.00 0.00 0.04 0.01 -0.05 -0.89 28 29 30 A A A Frequencies -- 1438.3532 1481.9341 1851.6563 Red. masses -- 2.1848 1.0898 10.1637 Frc consts -- 2.6631 1.4102 20.5316 IR Inten -- 67.9460 19.4394 447.7670 Raman Activ -- 0.6605 10.1663 13.3369 Depolar (P) -- 0.4456 0.7155 0.1685 Depolar (U) -- 0.6165 0.8341 0.2884 Atom AN X Y Z X Y Z X Y Z 1 1 0.67 -0.09 -0.10 0.01 0.72 0.07 -0.12 -0.06 -0.02 2 6 -0.21 0.00 0.00 -0.01 -0.06 -0.05 -0.01 -0.01 -0.03 3 1 0.34 -0.03 -0.07 0.08 0.07 0.67 -0.02 -0.01 -0.02 4 6 0.09 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 -0.01 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.35 0.09 0.08 0.02 0.01 -0.01 -0.14 -0.07 0.05 7 6 0.21 0.02 -0.07 0.02 0.00 0.00 0.11 0.16 0.41 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.06 -0.10 -0.26 9 8 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 10 1 -0.22 0.07 0.34 -0.02 0.00 0.04 -0.14 0.05 0.24 11 6 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.38 -0.16 0.39 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.23 0.10 -0.26 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.05 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 0.35 31 32 33 A A A Frequencies -- 1852.9338 3037.8877 3150.4813 Red. masses -- 9.8128 1.0714 1.0910 Frc consts -- 19.8500 5.8258 6.3801 IR Inten -- 75.8422 4.7945 0.3606 Raman Activ -- 6.2305 122.5357 50.0319 Depolar (P) -- 0.6186 0.2104 0.4235 Depolar (U) -- 0.7644 0.3477 0.5950 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.09 -0.02 0.02 -0.05 0.19 0.09 -0.14 0.96 2 6 -0.02 -0.02 -0.03 0.00 -0.08 0.00 -0.01 0.03 -0.08 3 1 -0.02 -0.02 -0.05 0.03 0.96 -0.16 -0.01 -0.18 0.02 4 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 0.05 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.14 7 6 0.14 0.19 0.51 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.07 -0.12 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 0.06 0.30 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.29 0.12 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.18 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3194.6200 3681.5042 3690.5784 Red. masses -- 1.0872 1.0639 1.0641 Frc consts -- 6.5372 8.4960 8.5397 IR Inten -- 1.9733 56.7988 67.8897 Raman Activ -- 33.5250 143.3618 132.9044 Depolar (P) -- 0.1707 0.3067 0.3120 Depolar (U) -- 0.2916 0.4694 0.4756 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.17 0.03 0.97 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 8 0.00 0.00 0.00 -0.05 -0.02 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.87 0.30 0.38 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.91 -0.41 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 195.93712 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1308.276912246.641012945.45027 X 0.99969 0.02488 0.00013 Y -0.02487 0.99942 0.02344 Z 0.00045 -0.02344 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06620 0.03855 0.02941 Rotational constants (GHZ): 1.37948 0.80331 0.61272 Zero-point vibrational energy 253291.9 (Joules/Mol) 60.53822 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.07 67.10 90.55 174.47 211.23 (Kelvin) 354.24 395.39 518.35 672.24 774.64 834.91 856.43 922.27 943.80 1009.49 1122.26 1270.92 1324.83 1384.61 1562.53 1675.24 1703.28 1746.70 1817.05 1861.75 1946.16 1996.95 2069.47 2132.17 2664.12 2665.96 4370.84 4532.83 4596.34 5296.86 5309.91 Zero-point correction= 0.096474 (Hartree/Particle) Thermal correction to Energy= 0.105990 Thermal correction to Enthalpy= 0.106935 Thermal correction to Gibbs Free Energy= 0.058697 Sum of electronic and zero-point Energies= -3027.962106 Sum of electronic and thermal Energies= -3027.952589 Sum of electronic and thermal Enthalpies= -3027.951645 Sum of electronic and thermal Free Energies= -3027.999882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.510 31.868 101.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.723 Rotational 0.889 2.981 30.538 Vibrational 64.732 25.906 29.263 Vibration 1 0.594 1.982 5.457 Vibration 2 0.595 1.979 4.955 Vibration 3 0.597 1.972 4.363 Vibration 4 0.609 1.931 3.080 Vibration 5 0.617 1.906 2.713 Vibration 6 0.661 1.769 1.758 Vibration 7 0.677 1.720 1.566 Vibration 8 0.735 1.554 1.121 Vibration 9 0.825 1.323 0.745 Vibration 10 0.893 1.165 0.569 Vibration 11 0.937 1.074 0.485 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.100283D-26 -26.998771 -62.166968 Total V=0 0.237685D+18 17.376002 40.009722 Vib (Bot) 0.883201D-41 -41.053940 -94.530191 Vib (Bot) 1 0.571869D+01 0.757296 1.743740 Vib (Bot) 2 0.443402D+01 0.646798 1.489308 Vib (Bot) 3 0.327998D+01 0.515872 1.187839 Vib (Bot) 4 0.168478D+01 0.226544 0.521636 Vib (Bot) 5 0.138243D+01 0.140642 0.323841 Vib (Bot) 6 0.794118D+00 -0.100115 -0.230523 Vib (Bot) 7 0.701512D+00 -0.153965 -0.354517 Vib (Bot) 8 0.508663D+00 -0.293570 -0.675969 Vib (Bot) 9 0.361853D+00 -0.441468 -1.016517 Vib (Bot) 10 0.294716D+00 -0.530597 -1.221745 Vib (Bot) 11 0.262517D+00 -0.580843 -1.337441 Vib (Bot) 12 0.252075D+00 -0.598470 -1.378028 Vib (V=0) 0.209331D+04 3.320833 7.646499 Vib (V=0) 1 0.624051D+01 0.795220 1.831061 Vib (V=0) 2 0.496213D+01 0.695668 1.601834 Vib (V=0) 3 0.381788D+01 0.581822 1.339694 Vib (V=0) 4 0.225741D+01 0.353610 0.814218 Vib (V=0) 5 0.197007D+01 0.294482 0.678069 Vib (V=0) 6 0.143842D+01 0.157884 0.363542 Vib (V=0) 7 0.136146D+01 0.134006 0.308560 Vib (V=0) 8 0.121326D+01 0.083953 0.193310 Vib (V=0) 9 0.111720D+01 0.048131 0.110827 Vib (V=0) 10 0.108039D+01 0.033582 0.077326 Vib (V=0) 11 0.106473D+01 0.027238 0.062717 Vib (V=0) 12 0.105995D+01 0.025285 0.058220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107803D+09 8.032630 18.495815 Rotational 0.105327D+07 6.022539 13.867408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007912 -0.000000951 -0.000001958 2 6 -0.000009993 -0.000002007 -0.000003780 3 1 0.000000720 0.000003013 -0.000011821 4 6 0.000007394 0.000000846 0.000007524 5 35 -0.000004287 -0.000008295 0.000014777 6 1 0.000012789 0.000005655 0.000002577 7 6 -0.000001016 -0.000001338 0.000002093 8 8 0.000002428 0.000000000 -0.000001913 9 8 -0.000007032 0.000001296 -0.000001984 10 1 -0.000006309 -0.000002507 -0.000002779 11 6 0.000008460 0.000002211 0.000003252 12 8 -0.000002085 -0.000002974 -0.000003867 13 8 0.000009157 0.000003263 0.000000016 14 1 -0.000002315 0.000001787 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014777 RMS 0.000005570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H -0.000008( 1) -0.000001( 15) -0.000002( 29) 2 C -0.000010( 2) -0.000002( 16) -0.000004( 30) 3 H 0.000001( 3) 0.000003( 17) -0.000012( 31) 4 C 0.000007( 4) 0.000001( 18) 0.000008( 32) 5 Br -0.000004( 5) -0.000008( 19) 0.000015( 33) 6 H 0.000013( 6) 0.000006( 20) 0.000003( 34) 7 C -0.000001( 7) -0.000001( 21) 0.000002( 35) 8 O 0.000002( 8) 0.000000( 22) -0.000002( 36) 9 O -0.000007( 9) 0.000001( 23) -0.000002( 37) 10 H -0.000006( 10) -0.000003( 24) -0.000003( 38) 11 C 0.000008( 11) 0.000002( 25) 0.000003( 39) 12 O -0.000002( 12) -0.000003( 26) -0.000004( 40) 13 O 0.000009( 13) 0.000003( 27) 0.000000( 41) 14 H -0.000002( 14) 0.000002( 28) -0.000002( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000014777 RMS 0.000005570 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 --- 0.00057 0.00100 0.00139 0.00466 0.01125 Eigenvalues --- 0.01464 0.01817 0.02599 0.03671 0.03899 Eigenvalues --- 0.04917 0.05145 0.05681 0.06035 0.06276 Eigenvalues --- 0.08417 0.09532 0.12248 0.13914 0.19826 Eigenvalues --- 0.22930 0.27459 0.30823 0.34056 0.42070 Eigenvalues --- 0.50369 0.62282 0.69285 0.74478 0.78478 Eigenvalues --- 0.82490 0.93468 1.01647 1.06893 1.71763 Eigenvalues --- 1.72166 Angle between quadratic step and forces= 58.93 degrees. Linear search not attempted -- first point. TrRot= -0.000183 -0.000189 0.000364 0.279964 -0.000054 -0.280053 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.04611 -0.00001 0.00000 -0.00412 -0.00403 2.04207 Y1 1.75112 0.00000 0.00000 0.00006 -0.00028 1.75084 Z1 -2.18462 0.00000 0.00000 -0.00234 -0.00184 -2.18646 X2 1.96115 -0.00001 0.00000 -0.00085 -0.00087 1.96027 Y2 1.73057 0.00000 0.00000 0.00028 -0.00008 1.73049 Z2 -0.12396 0.00000 0.00000 -0.00220 -0.00171 -0.12567 X3 3.92221 0.00000 0.00000 0.00031 0.00026 3.92247 Y3 1.79081 0.00000 0.00000 0.00062 0.00007 1.79088 Z3 0.56666 -0.00001 0.00000 -0.00559 -0.00500 0.56167 X4 0.69754 0.00001 0.00000 0.00072 0.00043 0.69797 Y4 -0.66154 0.00000 0.00000 0.00047 0.00021 -0.66133 Z4 0.85919 0.00001 0.00000 0.00001 0.00040 0.85960 X5 -2.65821 0.00000 0.00000 -0.00032 -0.00055 -2.65877 Y5 -1.08790 -0.00001 0.00000 -0.00101 -0.00095 -1.08886 Z5 -0.78573 0.00001 0.00000 0.00200 0.00221 -0.78352 X6 0.28089 0.00001 0.00000 0.00171 0.00133 0.28222 Y6 -0.52831 0.00001 0.00000 0.00142 0.00116 -0.52715 Z6 2.86673 0.00000 0.00000 0.00016 0.00053 2.86726 X7 0.66002 0.00000 0.00000 0.00036 0.00050 0.66052 Y7 4.09154 0.00000 0.00000 0.00026 0.00000 4.09153 Z7 0.85729 0.00000 0.00000 -0.00056 -0.00010 0.85718 X8 -0.49954 0.00000 0.00000 0.00199 0.00204 -0.49750 Y8 4.23985 0.00000 0.00000 0.00005 -0.00014 4.23971 Z8 2.82134 0.00000 0.00000 0.00043 0.00083 2.82217 X9 1.02594 -0.00001 0.00000 -0.00074 -0.00034 1.02560 Y9 6.07193 0.00000 0.00000 0.00054 0.00027 6.07220 Z9 -0.71178 0.00000 0.00000 -0.00046 0.00005 -0.71173 X10 0.19915 -0.00001 0.00000 -0.00012 0.00037 0.19952 Y10 7.52007 0.00000 0.00000 0.00040 0.00019 7.52026 Z10 0.07792 0.00000 0.00000 0.00044 0.00093 0.07885 X11 2.19827 0.00001 0.00000 -0.00053 -0.00100 2.19727 Y11 -3.05709 0.00000 0.00000 -0.00031 -0.00070 -3.05779 Z11 0.38401 0.00000 0.00000 0.00005 0.00048 0.38449 X12 2.65438 0.00000 0.00000 -0.00818 -0.00887 2.64550 Y12 -4.62400 0.00000 0.00000 -0.00462 -0.00507 -4.62908 Z12 1.98143 0.00000 0.00000 -0.00203 -0.00160 1.97983 X13 3.01355 0.00001 0.00000 0.00699 0.00663 3.02017 Y13 -3.22077 0.00000 0.00000 0.00378 0.00335 -3.21742 Z13 -2.03122 0.00000 0.00000 0.00225 0.00272 -2.02849 X14 3.93267 0.00000 0.00000 0.00462 0.00413 3.93679 Y14 -4.81391 0.00000 0.00000 0.00248 0.00197 -4.81194 Z14 -2.16368 0.00000 0.00000 0.00158 0.00208 -2.16160 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-1.245442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H5Br1O4|PCUSER|15-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Bromosuccinic acid||0,1|H,1.08 27531818,0.9266533153,-1.1560517534|C,1.0377941135,0.9157773154,-0.065 5942991|H,2.0755422118,0.947656204,0.2998653665|C,0.3691206876,-0.3500 711126,0.4546656624|Br,-1.4066660401,-0.5756937368,-0.4157879039|H,0.1 486392918,-0.2795716925,1.5170067564|C,0.3492685262,2.1651477711,0.453 6576584|O,-0.2643475529,2.2436330216,1.492989184|O,0.5429062846,3.2131 245034,-0.3766573354|H,0.1053869727,3.979450454,0.0412313394|C,1.16327 3454,-1.617744456,0.2032079563|O,1.4046368602,-2.4469170673,1.04852569 25|O,1.5947009328,-1.7043595416,-1.0748735651|H,2.0810768607,-2.547411 9289,-1.1449687466||Version=x86-Win32-G03RevB.04|State=1-A|HF=-3028.05 85796|RMSD=5.130e-009|RMSF=5.570e-006|Dipole=0.8351648,0.5396927,-0.73 10532|DipoleDeriv=0.0960128,-0.0049517,-0.0158382,-0.0037229,0.0425951 ,-0.0115253,0.0180461,-0.0014869,-0.00655,-0.1075255,0.1351869,0.06700 28,0.1011387,-0.1181882,-0.0119078,0.0232868,-0.0705694,0.0257726,-0.0 520375,-0.0288807,-0.040432,-0.0520038,-0.0000965,-0.0256243,-0.036498 5,-0.0019513,0.0699178,0.5412983,0.2615039,0.2104322,0.2381793,0.10543 12,0.035121,0.260891,-0.0041373,0.1057863,-0.4058877,-0.0377049,-0.093 9214,-0.0195877,-0.1897355,0.0011136,-0.1333622,-0.0045013,-0.1171034, -0.0541334,-0.0382868,-0.0641066,-0.006579,0.0765433,-0.0008743,-0.029 4535,0.0083567,0.02248,0.5346877,-0.1440339,-0.4462873,-0.0467124,1.57 39766,-0.2353481,-0.4048869,-0.3585188,1.159181,-0.4809891,0.0042651,0 .3005732,0.0874373,-0.7490357,-0.1279013,0.2464421,0.1039535,-0.835054 5,-0.3542891,-0.0421862,0.0417194,-0.1560833,-1.0932511,0.4429483,0.06 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1.3631241,0.4316926,0.5866134,0.3824551,1.9443321,0.4494558,0.1204359, 0.8607414,-0.0201882,1.8961625,0.503842,1.3986215,2.349961,0.3359419,0 .558974,13.595868,0.7636597,-0.1557749,4.6842099,-0.7655205,1.7791165, 2.132918,0.8245437,-0.6369857,-0.401355,2.2208175,-0.3071752,4.8883044 ,-0.2846614,1.0892775,2.8531358,-0.1025051,-2.9055113,-17.1349034,-1.4 898414,-1.976246,-3.928099,-0.007282,-2.0211417,-1.4891729,-4.2233251, -0.8111545,-0.2397843,-1.6567172,-0.2212965,-3.633105,-0.1227316,-1.29 28146,-6.4446449,-0.7521834,-4.409612,-1.5387565,-0.2220418,-0.130434, 0.9440153,0.1934266,-0.3471055,-0.0302822,0.5726127,1.1966559,0.154685 5,1.0542285,0.0350153,0.5474778,0.0091134,1.2101158,-0.0360521,0.20058 11,6.5271797,1.206939,-0.4205938,-2.0438082,-0.7339734,-0.1275726,0.69 09358,0.8615782,-0.3524733,1.9759319,0.6989474,0.2183675,-0.1257434,-0 .1714865,-0.0072022,1.4895629,1.2759833,-0.400497,-3.0997279,-3.291002 4,0.7301346,-0.9371192,3.1120117,-0.1446522,-1.6965407,0.0513726,-1.47 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 1 hours 14 minutes 6.0 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 02:36:39 2010.