Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Nitrobenzene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11965 -0.21302 -0.00002 C 1.274 -0.22521 -0.00011 C 1.94889 0.99392 0.00003 C 1.23238 2.19403 0.00027 C -0.16529 2.18145 0.00035 C -0.85522 0.97077 0.00021 H -0.72004 3.11494 0.00053 H 1.79963 -1.17201 -0.00029 H 3.03471 1.0059 -0.00003 H -1.93725 0.92699 0.00027 H 1.76438 3.14115 0.00038 N -0.84121 -1.49761 -0.00018 O -0.17141 -2.53024 -0.0004 O -2.07155 -1.46292 -0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119652 -0.213021 -0.000022 2 6 0 1.273998 -0.225208 -0.000109 3 6 0 1.948889 0.993916 0.000033 4 6 0 1.232383 2.194026 0.000267 5 6 0 -0.165292 2.181447 0.000354 6 6 0 -0.855216 0.970769 0.000209 7 1 0 -0.720041 3.114940 0.000532 8 1 0 1.799630 -1.172010 -0.000293 9 1 0 3.034713 1.005901 -0.000034 10 1 0 -1.937254 0.926991 0.000272 11 1 0 1.764381 3.141155 0.000377 12 7 0 -0.841205 -1.497609 -0.000180 13 8 0 -0.171405 -2.530238 -0.000400 14 8 0 -2.071552 -1.462923 -0.000098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393703 0.000000 3 C 2.394903 1.393465 0.000000 4 C 2.760774 2.419593 1.397728 0.000000 5 C 2.394903 2.804202 2.424870 1.397732 0.000000 6 C 1.393704 2.442113 2.804201 2.419593 1.393462 7 H 3.381685 3.890088 3.409095 2.158713 1.085889 8 H 2.145531 1.082923 2.171064 3.413498 3.886721 9 H 3.381685 2.148429 1.085890 2.158711 3.409097 10 H 2.145531 3.411701 3.886720 3.413500 2.171062 11 H 3.847086 3.401893 2.155151 1.086312 2.155151 12 N 1.473365 2.468418 3.740632 4.234140 3.740630 13 O 2.317795 2.720726 4.112823 4.928417 4.711689 14 O 2.317794 3.567161 4.711688 4.928414 4.112816 6 7 8 9 10 6 C 0.000000 7 H 2.148428 0.000000 8 H 3.411702 4.972594 0.000000 9 H 3.890088 4.306533 2.503743 0.000000 10 H 1.082924 2.503744 4.286037 4.972594 0.000000 11 H 3.401891 2.484560 4.313309 2.484563 4.313308 12 N 2.468417 4.614140 2.660832 4.614142 2.660828 13 O 3.567162 5.671776 2.393692 4.773204 3.882094 14 O 2.720722 4.773198 3.882097 5.671775 2.393684 11 12 13 14 11 H 0.000000 12 N 5.320452 0.000000 13 O 5.992659 1.230835 0.000000 14 O 5.992655 1.230835 2.179384 0.000000 Stoichiometry C6H5NO2 Framework group C1[X(C6H5NO2)] 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 6 0 -0.244325 -0.000001 -0.000022 2 6 0 0.427563 -1.221057 -0.000109 3 6 0 1.821001 -1.212434 0.000033 4 6 0 2.516450 0.000000 0.000267 5 6 0 1.820998 1.212436 0.000354 6 6 0 0.427562 1.221056 0.000209 7 1 0 2.363208 2.153267 0.000532 8 1 0 -0.140511 -2.143020 -0.000293 9 1 0 2.363211 -2.153266 -0.000034 10 1 0 -0.140514 2.143017 0.000272 11 1 0 3.602762 0.000003 0.000377 12 7 0 -1.717690 0.000000 -0.000180 13 8 0 -2.289990 -1.089692 -0.000400 14 8 0 -2.289987 1.089693 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9590462 1.2839495 0.9695250 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.461706466433 -0.000002707289 -0.000041162596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.461706466433 -0.000002707289 -0.000041162596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.461706466433 -0.000002707289 -0.000041162596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.461706466433 -0.000002707289 -0.000041162596 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.807976554813 -2.307463322617 -0.000206388911 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.807976554813 -2.307463322617 -0.000206388911 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.807976554813 -2.307463322617 -0.000206388911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.807976554813 -2.307463322617 -0.000206388911 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.441192627059 -2.291168079023 0.000061976578 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.441192627059 -2.291168079023 0.000061976578 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.441192627059 -2.291168079023 0.000061976578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.441192627059 -2.291168079023 0.000061976578 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.755401066823 0.000000000000 0.000503935540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 4.755401066823 0.000000000000 0.000503935540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 4.755401066823 0.000000000000 0.000503935540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.755401066823 0.000000000000 0.000503935540 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.441186649707 2.291171691761 0.000668294622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.441186649707 2.291171691761 0.000668294622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.441186649707 2.291171691761 0.000668294622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.441186649707 2.291171691761 0.000668294622 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.807975179316 2.307460682023 0.000395342787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.807975179316 2.307460682023 0.000395342787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.807975179316 2.307460682023 0.000395342787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.807975179316 2.307460682023 0.000395342787 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.465816699888 4.069084876550 0.001004686699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.465816699888 4.069084876550 0.001004686699 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.265526751469 -4.049720224266 -0.000554019907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.265526751469 -4.049720224266 -0.000554019907 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.465821477760 -4.069083260109 -0.000064195334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.465821477760 -4.069083260109 -0.000064195334 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.265533819642 4.049715259545 0.000513910630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.265533819642 4.049715259545 0.000513910630 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 6.808232940920 0.000005227597 0.000713346846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 6.808232940920 0.000005227597 0.000713346846 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 35 S 6 bf 101 - 101 -3.245963528407 0.000000000000 -0.000339437914 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 36 SP 3 bf 102 - 105 -3.245963528407 0.000000000000 -0.000339437914 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 37 SP 1 bf 106 - 109 -3.245963528407 0.000000000000 -0.000339437914 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 38 D 1 bf 110 - 115 -3.245963528407 0.000000000000 -0.000339437914 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 -4.327454692411 -2.059218609187 -0.000756350786 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 40 SP 3 bf 117 - 120 -4.327454692411 -2.059218609187 -0.000756350786 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 41 SP 1 bf 121 - 124 -4.327454692411 -2.059218609187 -0.000756350786 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 -4.327454692411 -2.059218609187 -0.000756350786 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 43 S 6 bf 131 - 131 -4.327447747129 2.059221077910 -0.000184855671 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 O14 Shell 44 SP 3 bf 132 - 135 -4.327447747129 2.059221077910 -0.000184855671 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 O14 Shell 45 SP 1 bf 136 - 139 -4.327447747129 2.059221077910 -0.000184855671 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 46 D 1 bf 140 - 145 -4.327447747129 2.059221077910 -0.000184855671 0.8000000000D+00 0.1000000000D+01 There are 145 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -436.750584542 A.U. after 15 cycles Convg = 0.7277D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 39 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18113 -19.18112 -14.57225 -10.25540 -10.22223 Alpha occ. eigenvalues -- -10.22222 -10.22194 -10.21899 -10.21894 -1.22403 Alpha occ. eigenvalues -- -1.05113 -0.89200 -0.80840 -0.77571 -0.70335 Alpha occ. eigenvalues -- -0.63515 -0.59897 -0.56280 -0.53146 -0.51277 Alpha occ. eigenvalues -- -0.51180 -0.47137 -0.46929 -0.45109 -0.39224 Alpha occ. eigenvalues -- -0.39179 -0.37411 -0.30996 -0.30743 -0.29101 Alpha occ. eigenvalues -- -0.28339 -0.27898 Alpha virt. eigenvalues -- -0.08924 -0.02779 0.00050 0.07224 0.12743 Alpha virt. eigenvalues -- 0.13156 0.14109 0.16639 0.17695 0.18521 Alpha virt. eigenvalues -- 0.26510 0.27258 0.27560 0.27803 0.32440 Alpha virt. eigenvalues -- 0.37540 0.45873 0.48109 0.49463 0.51357 Alpha virt. eigenvalues -- 0.55461 0.56201 0.56293 0.56802 0.57188 Alpha virt. eigenvalues -- 0.58830 0.59373 0.61970 0.63497 0.63944 Alpha virt. eigenvalues -- 0.70652 0.72177 0.76600 0.76776 0.80361 Alpha virt. eigenvalues -- 0.80962 0.82185 0.82253 0.84064 0.89251 Alpha virt. eigenvalues -- 0.92027 0.92180 0.93613 0.94765 0.98595 Alpha virt. eigenvalues -- 0.99869 1.04226 1.06551 1.07816 1.09355 Alpha virt. eigenvalues -- 1.15607 1.19531 1.22072 1.27354 1.29153 Alpha virt. eigenvalues -- 1.34090 1.38784 1.40303 1.41515 1.42288 Alpha virt. eigenvalues -- 1.45388 1.46147 1.47891 1.48155 1.68949 Alpha virt. eigenvalues -- 1.71115 1.71361 1.75105 1.76558 1.80682 Alpha virt. eigenvalues -- 1.83102 1.85808 1.90807 1.91505 1.94610 Alpha virt. eigenvalues -- 1.94952 2.00899 2.04802 2.06694 2.12248 Alpha virt. eigenvalues -- 2.12727 2.13797 2.14427 2.15371 2.26124 Alpha virt. eigenvalues -- 2.26530 2.27865 2.38528 2.47042 2.50923 Alpha virt. eigenvalues -- 2.58397 2.58652 2.58983 2.64808 2.70195 Alpha virt. eigenvalues -- 2.70364 2.72056 2.77143 2.86945 2.90324 Alpha virt. eigenvalues -- 2.90847 3.06102 3.16053 3.40347 3.71932 Alpha virt. eigenvalues -- 3.89151 3.96754 4.06085 4.08887 4.11226 Alpha virt. eigenvalues -- 4.29923 4.35018 4.67066 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18113 -19.18112 -14.57225 -10.25540 -10.22223 1 1 C 1S 0.00000 -0.00003 0.00001 0.99274 -0.00056 2 2S 0.00000 0.00001 0.00005 0.04958 -0.00007 3 2PX 0.00000 0.00003 -0.00027 -0.00052 -0.00001 4 2PY -0.00005 0.00000 0.00000 0.00000 0.00048 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00130 -0.00069 -0.01760 0.00062 7 3PX 0.00001 0.00189 -0.00044 -0.00713 0.00027 8 3PY 0.00432 -0.00002 0.00000 0.00000 -0.00362 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00024 0.00032 -0.00899 -0.00001 11 4YY 0.00000 0.00000 0.00004 -0.00913 -0.00003 12 4ZZ 0.00000 -0.00005 0.00000 -0.00954 -0.00001 13 4XY 0.00011 0.00000 0.00000 0.00000 0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00001 0.00000 0.00810 0.73071 17 2S -0.00006 0.00008 0.00004 -0.00034 0.03669 18 2PX -0.00002 -0.00005 -0.00002 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0.00071 -0.00002 101 12 N 1S 0.00000 0.00006 0.99283 -0.00006 0.00000 102 2S 0.00000 0.00063 0.03440 0.00028 -0.00001 103 2PX 0.00000 -0.00018 -0.00049 -0.00005 0.00000 104 2PY 0.00025 0.00000 0.00000 0.00000 0.00001 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00001 -0.00345 0.00290 -0.00072 0.00002 107 3PX 0.00001 0.00271 0.00030 -0.00257 0.00001 108 3PY -0.00572 0.00002 0.00000 0.00000 0.00066 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00007 -0.00818 -0.00071 0.00000 111 4YY 0.00000 -0.00097 -0.00789 -0.00012 0.00000 112 4ZZ 0.00000 0.00015 -0.00810 0.00014 0.00000 113 4XY 0.00071 0.00000 0.00000 0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S -0.69936 0.70466 -0.00003 0.00004 0.00000 117 2S -0.01808 0.01838 0.00023 0.00011 -0.00002 118 2PX -0.00043 0.00047 0.00009 -0.00003 0.00000 119 2PY -0.00088 0.00086 0.00019 0.00006 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.25547 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.16358 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.21139 125 4XX -0.00036 -0.00608 0.00000 0.00000 0.00000 126 4YY -0.00037 -0.00417 0.00000 0.00000 0.00000 127 4ZZ -0.00043 -0.00407 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 -0.00003 0.00000 -0.00025 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 136 3S 0.00000 -0.00007 0.00000 -0.00207 0.00000 137 3PX 0.00000 0.00000 0.00053 0.00000 0.00000 138 3PY 0.00007 -0.00171 0.00000 -0.01030 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00276 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.88458 122 3PX 0.00000 0.33804 123 3PY 0.00000 0.00000 0.19234 124 3PZ 0.00000 0.00000 0.00000 0.28846 125 4XX -0.01130 0.00000 0.00000 0.00000 0.00156 126 4YY -0.01615 0.00000 0.00000 0.00000 -0.00015 127 4ZZ -0.00445 0.00000 0.00000 0.00000 0.00004 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 O 1S 0.00000 0.00000 0.00007 0.00000 0.00000 132 2S -0.00007 0.00000 -0.00171 0.00000 0.00000 133 2PX 0.00000 0.00053 0.00000 0.00000 0.00000 134 2PY -0.00207 0.00000 -0.01030 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00276 0.00000 136 3S -0.00157 0.00000 -0.00981 0.00000 0.00015 137 3PX 0.00000 0.00438 0.00000 0.00000 0.00000 138 3PY -0.00981 0.00000 -0.03593 0.00000 0.00013 139 3PZ 0.00000 0.00000 0.00000 -0.01745 0.00000 140 4XX 0.00015 0.00000 0.00013 0.00000 0.00000 141 4YY -0.00055 0.00000 -0.00036 0.00000 0.00000 142 4ZZ 0.00005 0.00000 -0.00001 0.00000 0.00000 143 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00000 126 127 128 129 130 126 4YY 0.00393 127 4ZZ -0.00005 0.00036 128 4XY 0.00000 0.00000 0.00185 129 4XZ 0.00000 0.00000 0.00000 0.00071 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00055 0.00005 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 138 3PY -0.00036 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00009 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 132 133 134 135 131 14 O 1S 2.08027 132 2S -0.04368 0.52231 133 2PX 0.00000 0.00000 0.78350 134 2PY 0.00000 0.00000 0.00000 0.57984 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.62459 136 3S -0.04473 0.49028 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.25547 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.16358 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.21139 140 4XX -0.00036 -0.00608 0.00000 0.00000 0.00000 141 4YY -0.00037 -0.00417 0.00000 0.00000 0.00000 142 4ZZ -0.00043 -0.00407 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 3S 0.88458 137 3PX 0.00000 0.33804 138 3PY 0.00000 0.00000 0.19234 139 3PZ 0.00000 0.00000 0.00000 0.28846 140 4XX -0.01130 0.00000 0.00000 0.00000 0.00156 141 4YY -0.01615 0.00000 0.00000 0.00000 -0.00015 142 4ZZ -0.00445 0.00000 0.00000 0.00000 0.00004 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 4YY 0.00393 142 4ZZ -0.00005 0.00036 143 4XY 0.00000 0.00000 0.00185 144 4XZ 0.00000 0.00000 0.00000 0.00071 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.72231 3 2PX 0.63546 4 2PY 0.80491 5 2PZ 0.63471 6 3S 0.42322 7 3PX 0.04563 8 3PY 0.03382 9 3PZ 0.42051 10 4XX 0.01061 11 4YY 0.00529 12 4ZZ -0.02351 13 4XY 0.01230 14 4XZ 0.00463 15 4YZ 0.00724 16 2 C 1S 1.99191 17 2S 0.71449 18 2PX 0.77178 19 2PY 0.76205 20 2PZ 0.54945 21 3S 0.51430 22 3PX 0.18895 23 3PY 0.24384 24 3PZ 0.39986 25 4XX 0.00314 26 4YY 0.00864 27 4ZZ -0.02443 28 4XY 0.01429 29 4XZ 0.00526 30 4YZ 0.00348 31 3 C 1S 1.99189 32 2S 0.71123 33 2PX 0.75704 34 2PY 0.75892 35 2PZ 0.56244 36 3S 0.52729 37 3PX 0.18882 38 3PY 0.21130 39 3PZ 0.42175 40 4XX 0.00296 41 4YY 0.00995 42 4ZZ -0.02442 43 4XY 0.01360 44 4XZ 0.00476 45 4YZ 0.00296 46 4 C 1S 1.99191 47 2S 0.71526 48 2PX 0.75875 49 2PY 0.76403 50 2PZ 0.54525 51 3S 0.51563 52 3PX 0.22562 53 3PY 0.17370 54 3PZ 0.40915 55 4XX 0.01480 56 4YY 0.00052 57 4ZZ -0.02436 58 4XY 0.01073 59 4XZ 0.00203 60 4YZ 0.00606 61 5 C 1S 1.99189 62 2S 0.71123 63 2PX 0.75704 64 2PY 0.75892 65 2PZ 0.56244 66 3S 0.52729 67 3PX 0.18882 68 3PY 0.21130 69 3PZ 0.42175 70 4XX 0.00296 71 4YY 0.00995 72 4ZZ -0.02442 73 4XY 0.01360 74 4XZ 0.00476 75 4YZ 0.00296 76 6 C 1S 1.99191 77 2S 0.71449 78 2PX 0.77179 79 2PY 0.76205 80 2PZ 0.54945 81 3S 0.51430 82 3PX 0.18895 83 3PY 0.24384 84 3PZ 0.39986 85 4XX 0.00314 86 4YY 0.00864 87 4ZZ -0.02443 88 4XY 0.01429 89 4XZ 0.00526 90 4YZ 0.00348 91 7 H 1S 0.53129 92 2S 0.31782 93 8 H 1S 0.52426 94 2S 0.29128 95 9 H 1S 0.53129 96 2S 0.31782 97 10 H 1S 0.52426 98 2S 0.29128 99 11 H 1S 0.53188 100 2S 0.31949 101 12 N 1S 1.99198 102 2S 0.82182 103 2PX 0.84761 104 2PY 0.80848 105 2PZ 0.73538 106 3S 0.60289 107 3PX 0.23942 108 3PY 0.04452 109 3PZ 0.41215 110 4XX 0.02098 111 4YY 0.03153 112 4ZZ -0.02595 113 4XY 0.04379 114 4XZ 0.00934 115 4YZ 0.03568 116 13 O 1S 1.99275 117 2S 0.92470 118 2PX 1.08906 119 2PY 0.86779 120 2PZ 0.87768 121 3S 1.07009 122 3PX 0.59925 123 3PY 0.41270 124 3PZ 0.54932 125 4XX -0.01050 126 4YY 0.00718 127 4ZZ -0.01029 128 4XY 0.01167 129 4XZ 0.00299 130 4YZ 0.00898 131 14 O 1S 1.99275 132 2S 0.92470 133 2PX 1.08906 134 2PY 0.86779 135 2PZ 0.87768 136 3S 1.07009 137 3PX 0.59925 138 3PY 0.41270 139 3PZ 0.54932 140 4XX -0.01050 141 4YY 0.00718 142 4ZZ -0.01029 143 4XY 0.01167 144 4XZ 0.00299 145 4YZ 0.00898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871975 0.497843 -0.012995 -0.040638 -0.012995 0.497843 2 C 0.497843 5.038824 0.492528 -0.035571 -0.039337 -0.097378 3 C -0.012995 0.492528 4.893726 0.539314 -0.024669 -0.039337 4 C -0.040638 -0.035571 0.539314 4.852766 0.539312 -0.035571 5 C -0.012995 -0.039337 -0.024669 0.539312 4.893727 0.492530 6 C 0.497843 -0.097378 -0.039337 -0.035571 0.492530 5.038823 7 H 0.003366 0.000710 0.004485 -0.040997 0.362382 -0.038369 8 H -0.029194 0.348062 -0.038270 0.004203 0.000045 0.005756 9 H 0.003366 -0.038369 0.362382 -0.040997 0.004485 0.000710 10 H -0.029194 0.005756 0.000045 0.004203 -0.038270 0.348061 11 H 0.000503 0.004602 -0.041597 0.362942 -0.041597 0.004602 12 N 0.172297 -0.038647 0.003796 0.000140 0.003796 -0.038647 13 O -0.096624 0.000700 0.001111 -0.000012 -0.000043 0.007281 14 O -0.096624 0.007281 -0.000043 -0.000012 0.001111 0.000699 7 8 9 10 11 12 1 C 0.003366 -0.029194 0.003366 -0.029194 0.000503 0.172297 2 C 0.000710 0.348062 -0.038369 0.005756 0.004602 -0.038647 3 C 0.004485 -0.038270 0.362382 0.000045 -0.041597 0.003796 4 C -0.040997 0.004203 -0.040997 0.004203 0.362942 0.000140 5 C 0.362382 0.000045 0.004485 -0.038270 -0.041597 0.003796 6 C -0.038369 0.005756 0.000710 0.348061 0.004602 -0.038647 7 H 0.567685 0.000014 -0.000166 -0.004750 -0.005166 -0.000080 8 H 0.000014 0.523889 -0.004750 -0.000135 -0.000133 -0.011916 9 H -0.000166 -0.004750 0.567685 0.000014 -0.005166 -0.000080 10 H -0.004750 -0.000135 0.000014 0.523889 -0.000133 -0.011916 11 H -0.005166 -0.000133 -0.005166 -0.000133 0.572507 0.000004 12 N -0.000080 -0.011916 -0.000080 -0.011916 0.000004 5.953407 13 O 0.000001 0.017788 0.000001 0.000177 0.000000 0.293726 14 O 0.000001 0.000177 0.000001 0.017789 0.000000 0.293726 13 14 1 C -0.096624 -0.096624 2 C 0.000700 0.007281 3 C 0.001111 -0.000043 4 C -0.000012 -0.000012 5 C -0.000043 0.001111 6 C 0.007281 0.000699 7 H 0.000001 0.000001 8 H 0.017788 0.000177 9 H 0.000001 0.000001 10 H 0.000177 0.017789 11 H 0.000000 0.000000 12 N 0.293726 0.293726 13 O 8.273737 -0.104472 14 O -0.104472 8.273736 Mulliken atomic charges: 1 1 C 0.271069 2 C -0.147005 3 C -0.140478 4 C -0.109083 5 C -0.140478 6 C -0.147004 7 H 0.150884 8 H 0.184463 9 H 0.150884 10 H 0.184464 11 H 0.148630 12 N 0.380394 13 O -0.393370 14 O -0.393370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271069 2 C 0.037459 3 C 0.010406 4 C 0.039547 5 C 0.010406 6 C 0.037459 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.380394 13 O -0.393370 14 O -0.393370 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.101826 2 C -0.006519 3 C -0.054237 4 C 0.047619 5 C -0.054237 6 C -0.006520 7 H 0.030079 8 H 0.093146 9 H 0.030079 10 H 0.093146 11 H 0.031917 12 N 1.156266 13 O -0.629457 14 O -0.629457 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101826 2 C 0.086627 3 C -0.024158 4 C 0.079536 5 C -0.024157 6 C 0.086626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156266 13 O -0.629457 14 O -0.629457 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.7315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5810 Y= 0.0000 Z= 0.0005 Tot= 4.5810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8332 YY= -47.0302 ZZ= -51.6944 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9806 YY= 3.8224 ZZ= -0.8418 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8949 YYY= 0.0000 ZZZ= -0.0041 XYY= 6.8312 XXY= 0.0001 XXZ= 0.0055 XZZ= -12.5962 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.6742 YYYY= -343.9141 ZZZZ= -48.2597 XXXY= 0.0001 XXXZ= -0.0484 YYYX= 0.0000 YYYZ= -0.0159 ZZZX= -0.0514 ZZZY= -0.0235 XXYY= -226.9822 XXZZ= -176.3092 YYZZ= -74.9877 XXYZ= -0.0069 YYXZ= -0.0163 ZZXY= 0.0000 N-N= 4.117497155061D+02 E-N=-1.841580355343D+03 KE= 4.327788973956D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18113 29.02980 2 (A)--O -19.18112 29.03086 3 (A)--O -14.57225 21.96514 4 (A)--O -10.25540 15.88028 5 (A)--O -10.22223 15.87854 6 (A)--O -10.22222 15.87933 7 (A)--O -10.22194 15.87889 8 (A)--O -10.21899 15.88079 9 (A)--O -10.21894 15.88387 10 (A)--O -1.22403 2.51080 11 (A)--O -1.05113 2.82004 12 (A)--O -0.89200 1.56396 13 (A)--O -0.80840 1.79002 14 (A)--O -0.77571 1.62399 15 (A)--O -0.70335 1.95531 16 (A)--O -0.63515 1.50609 17 (A)--O -0.59897 1.82915 18 (A)--O -0.56280 1.88031 19 (A)--O -0.53146 1.74197 20 (A)--O -0.51277 1.54717 21 (A)--O -0.51180 2.38166 22 (A)--O -0.47137 1.69793 23 (A)--O -0.46929 1.31204 24 (A)--O -0.45109 1.22321 25 (A)--O -0.39224 1.01962 26 (A)--O -0.39179 1.46016 27 (A)--O -0.37411 1.41693 28 (A)--O -0.30996 2.39813 29 (A)--O -0.30743 2.38969 30 (A)--O -0.29101 2.59903 31 (A)--O -0.28339 1.24692 32 (A)--O -0.27898 1.16781 33 (A)--V -0.08924 2.22844 34 (A)--V -0.02779 1.37145 35 (A)--V 0.00050 1.92079 36 (A)--V 0.07224 1.14741 37 (A)--V 0.12743 0.99065 38 (A)--V 0.13156 1.43364 39 (A)--V 0.14109 1.80453 40 (A)--V 0.16639 1.20406 41 (A)--V 0.17695 1.31432 42 (A)--V 0.18521 2.44730 43 (A)--V 0.26510 1.94035 44 (A)--V 0.27258 2.33585 45 (A)--V 0.27560 2.88876 46 (A)--V 0.27803 1.50477 47 (A)--V 0.32440 1.96338 48 (A)--V 0.37540 2.24878 49 (A)--V 0.45873 2.18037 50 (A)--V 0.48109 2.46545 51 (A)--V 0.49463 2.00186 52 (A)--V 0.51357 1.88304 53 (A)--V 0.55461 2.45166 54 (A)--V 0.56201 2.47601 55 (A)--V 0.56293 2.12035 56 (A)--V 0.56802 2.23911 57 (A)--V 0.57188 2.03770 58 (A)--V 0.58830 2.08353 59 (A)--V 0.59373 2.12115 60 (A)--V 0.61970 2.50432 61 (A)--V 0.63497 2.22015 62 (A)--V 0.63944 2.25231 63 (A)--V 0.70652 2.57174 64 (A)--V 0.72177 2.35475 65 (A)--V 0.76600 2.46471 66 (A)--V 0.76776 2.76358 67 (A)--V 0.80361 2.65840 68 (A)--V 0.80962 2.74166 69 (A)--V 0.82185 2.66861 70 (A)--V 0.82253 2.59976 71 (A)--V 0.84064 2.48070 72 (A)--V 0.89251 2.61249 73 (A)--V 0.92027 2.78743 74 (A)--V 0.92180 2.52075 75 (A)--V 0.93613 2.54068 76 (A)--V 0.94765 3.41479 77 (A)--V 0.98595 2.76299 78 (A)--V 0.99869 3.20355 79 (A)--V 1.04226 2.30731 80 (A)--V 1.06551 2.55355 81 (A)--V 1.07816 2.34617 82 (A)--V 1.09355 2.45992 83 (A)--V 1.15607 2.37720 84 (A)--V 1.19531 3.01171 85 (A)--V 1.22072 2.39616 86 (A)--V 1.27354 2.46455 87 (A)--V 1.29153 2.57939 88 (A)--V 1.34090 2.80347 89 (A)--V 1.38784 2.67177 90 (A)--V 1.40303 2.59098 91 (A)--V 1.41515 2.57766 92 (A)--V 1.42288 2.55935 93 (A)--V 1.45388 2.70359 94 (A)--V 1.46147 2.66975 95 (A)--V 1.47891 2.68869 96 (A)--V 1.48155 2.71538 97 (A)--V 1.68949 3.26080 98 (A)--V 1.71115 2.80247 99 (A)--V 1.71361 3.22458 100 (A)--V 1.75105 3.08166 101 (A)--V 1.76558 3.09174 102 (A)--V 1.80682 2.84882 103 (A)--V 1.83102 3.14575 104 (A)--V 1.85808 3.15785 105 (A)--V 1.90807 3.39231 106 (A)--V 1.91505 3.11494 107 (A)--V 1.94610 3.20417 108 (A)--V 1.94952 3.49748 109 (A)--V 2.00899 3.60511 110 (A)--V 2.04802 3.67713 111 (A)--V 2.06694 3.55303 112 (A)--V 2.12248 3.34429 113 (A)--V 2.12727 3.56399 114 (A)--V 2.13797 3.56268 115 (A)--V 2.14427 3.38951 116 (A)--V 2.15371 3.70413 117 (A)--V 2.26124 3.52267 118 (A)--V 2.26530 3.55308 119 (A)--V 2.27865 3.54467 120 (A)--V 2.38528 3.92129 121 (A)--V 2.47042 4.21599 122 (A)--V 2.50923 3.80427 123 (A)--V 2.58397 3.86983 124 (A)--V 2.58652 4.23001 125 (A)--V 2.58983 4.27879 126 (A)--V 2.64808 4.35464 127 (A)--V 2.70195 4.50939 128 (A)--V 2.70364 4.01396 129 (A)--V 2.72056 4.52408 130 (A)--V 2.77143 4.37807 131 (A)--V 2.86945 5.03410 132 (A)--V 2.90324 4.87763 133 (A)--V 2.90847 5.10426 134 (A)--V 3.06102 4.86246 135 (A)--V 3.16053 5.13762 136 (A)--V 3.40347 5.26254 137 (A)--V 3.71932 10.10602 138 (A)--V 3.89151 10.15701 139 (A)--V 3.96754 10.50895 140 (A)--V 4.06085 10.19929 141 (A)--V 4.08887 10.19464 142 (A)--V 4.11226 10.17886 143 (A)--V 4.29923 10.15242 144 (A)--V 4.35018 10.14093 145 (A)--V 4.67066 10.40252 Total kinetic energy from orbitals= 4.327788973956D+02 Exact polarizability: 101.602 0.000 85.664 0.008 0.008 26.314 Approx polarizability: 163.589 0.000 171.143 0.013 0.018 40.311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193887 -0.000344818 0.000000830 2 6 -0.000000592 0.000257227 -0.000000824 3 6 -0.000057149 -0.000072187 0.000000832 4 6 -0.000061645 -0.000106105 -0.000000451 5 6 -0.000028851 -0.000085702 -0.000000117 6 6 0.000218838 0.000132286 0.000000046 7 1 0.000024734 0.000011102 0.000000135 8 1 -0.000010287 -0.000009740 0.000000193 9 1 -0.000003759 0.000027091 -0.000000078 10 1 -0.000002602 -0.000013772 -0.000000122 11 1 0.000016169 0.000028443 0.000000064 12 7 -0.000127424 -0.000228003 -0.000002106 13 8 -0.000013375 0.000273539 0.000000822 14 8 0.000239831 0.000130638 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344818 RMS 0.000113445 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000194( 1) -0.000345( 15) 0.000001( 29) 2 C -0.000001( 2) 0.000257( 16) -0.000001( 30) 3 C -0.000057( 3) -0.000072( 17) 0.000001( 31) 4 C -0.000062( 4) -0.000106( 18) 0.000000( 32) 5 C -0.000029( 5) -0.000086( 19) 0.000000( 33) 6 C 0.000219( 6) 0.000132( 20) 0.000000( 34) 7 H 0.000025( 7) 0.000011( 21) 0.000000( 35) 8 H -0.000010( 8) -0.000010( 22) 0.000000( 36) 9 H -0.000004( 9) 0.000027( 23) 0.000000( 37) 10 H -0.000003( 10) -0.000014( 24) 0.000000( 38) 11 H 0.000016( 11) 0.000028( 25) 0.000000( 39) 12 N -0.000127( 12) -0.000228( 26) -0.000002( 40) 13 O -0.000013( 13) 0.000274( 27) 0.000001( 41) 14 O 0.000240( 14) 0.000131( 28) 0.000001( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000344818 RMS 0.000113445 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497155061 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) = -436.747359702 A.U. after 10 cycles Convg = 0.6404D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 71.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17832 -19.17830 -14.56965 -10.25691 -10.22632 Alpha occ. eigenvalues -- -10.22443 -10.22442 -10.22281 -10.22277 -1.22115 Alpha occ. eigenvalues -- -1.04819 -0.89433 -0.81017 -0.77869 -0.70473 Alpha occ. eigenvalues -- -0.63811 -0.60094 -0.56220 -0.52881 -0.51502 Alpha occ. eigenvalues -- -0.50956 -0.47304 -0.47267 -0.45408 -0.39579 Alpha occ. eigenvalues -- -0.39502 -0.37724 -0.30654 -0.30448 -0.28779 Alpha occ. eigenvalues -- -0.28613 -0.28185 Alpha virt. eigenvalues -- -0.08825 -0.03091 -0.00108 0.06735 0.12268 Alpha virt. eigenvalues -- 0.12696 0.13833 0.16024 0.17477 0.18457 Alpha virt. eigenvalues -- 0.26346 0.27169 0.27397 0.27664 0.32134 Alpha virt. eigenvalues -- 0.37440 0.45680 0.48058 0.49169 0.51101 Alpha virt. eigenvalues -- 0.55136 0.55881 0.56030 0.56619 0.56884 Alpha virt. eigenvalues -- 0.58317 0.59027 0.61866 0.63181 0.63624 Alpha virt. eigenvalues -- 0.70918 0.71972 0.76679 0.77143 0.80069 Alpha virt. eigenvalues -- 0.80909 0.81798 0.82007 0.83900 0.88706 Alpha virt. eigenvalues -- 0.91599 0.92241 0.93478 0.95162 0.98738 Alpha virt. eigenvalues -- 1.00244 1.04042 1.06315 1.07809 1.09296 Alpha virt. eigenvalues -- 1.15297 1.19605 1.21798 1.27466 1.29071 Alpha virt. eigenvalues -- 1.34173 1.38957 1.39973 1.41321 1.42003 Alpha virt. eigenvalues -- 1.45226 1.45777 1.47571 1.48257 1.69171 Alpha virt. eigenvalues -- 1.71273 1.71380 1.75095 1.76335 1.81057 Alpha virt. eigenvalues -- 1.83176 1.85463 1.90484 1.91615 1.94688 Alpha virt. eigenvalues -- 1.94823 2.00659 2.04534 2.06686 2.11946 Alpha virt. eigenvalues -- 2.12984 2.13559 2.14285 2.15257 2.25903 Alpha virt. eigenvalues -- 2.26260 2.27610 2.38488 2.46983 2.51094 Alpha virt. eigenvalues -- 2.58262 2.58339 2.58740 2.64595 2.69901 Alpha virt. eigenvalues -- 2.70484 2.71782 2.77088 2.86907 2.90530 Alpha virt. eigenvalues -- 2.90973 3.06322 3.16012 3.40089 3.72267 Alpha virt. eigenvalues -- 3.89389 3.97137 4.05727 4.08584 4.10970 Alpha virt. eigenvalues -- 4.29617 4.34727 4.66801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872598 0.498020 -0.013337 -0.040447 -0.013337 0.498019 2 C 0.498020 5.039023 0.490803 -0.035595 -0.039285 -0.097665 3 C -0.013337 0.490803 4.897112 0.539671 -0.024290 -0.039285 4 C -0.040447 -0.035595 0.539671 4.856982 0.539669 -0.035595 5 C -0.013337 -0.039285 -0.024290 0.539669 4.897113 0.490804 6 C 0.498019 -0.097665 -0.039285 -0.035595 0.490804 5.039022 7 H 0.003364 0.000709 0.004539 -0.042462 0.361593 -0.038157 8 H -0.028054 0.347620 -0.038294 0.004162 0.000055 0.005764 9 H 0.003364 -0.038157 0.361593 -0.042462 0.004538 0.000709 10 H -0.028053 0.005764 0.000055 0.004162 -0.038294 0.347620 11 H 0.000487 0.004714 -0.042886 0.361458 -0.042886 0.004714 12 N 0.168766 -0.038247 0.003828 0.000156 0.003828 -0.038246 13 O -0.096792 0.001153 0.001137 -0.000013 -0.000043 0.007297 14 O -0.096792 0.007297 -0.000043 -0.000013 0.001137 0.001153 7 8 9 10 11 12 1 C 0.003364 -0.028054 0.003364 -0.028053 0.000487 0.168766 2 C 0.000709 0.347620 -0.038157 0.005764 0.004714 -0.038247 3 C 0.004539 -0.038294 0.361593 0.000055 -0.042886 0.003828 4 C -0.042462 0.004162 -0.042462 0.004162 0.361458 0.000156 5 C 0.361593 0.000055 0.004538 -0.038294 -0.042886 0.003828 6 C -0.038157 0.005764 0.000709 0.347620 0.004714 -0.038246 7 H 0.576006 0.000014 -0.000169 -0.004743 -0.005339 -0.000081 8 H 0.000014 0.518960 -0.004743 -0.000133 -0.000134 -0.011828 9 H -0.000169 -0.004743 0.576006 0.000014 -0.005339 -0.000081 10 H -0.004743 -0.000133 0.000014 0.518960 -0.000134 -0.011828 11 H -0.005339 -0.000134 -0.005339 -0.000134 0.588684 0.000004 12 N -0.000081 -0.011828 -0.000081 -0.011828 0.000004 5.957573 13 O 0.000001 0.018056 0.000002 0.000182 0.000000 0.292548 14 O 0.000002 0.000182 0.000001 0.018056 0.000000 0.292547 13 14 1 C -0.096792 -0.096792 2 C 0.001153 0.007297 3 C 0.001137 -0.000043 4 C -0.000013 -0.000013 5 C -0.000043 0.001137 6 C 0.007297 0.001153 7 H 0.000001 0.000002 8 H 0.018056 0.000182 9 H 0.000002 0.000001 10 H 0.000182 0.018056 11 H 0.000000 0.000000 12 N 0.292548 0.292547 13 O 8.267511 -0.104575 14 O -0.104575 8.267511 Mulliken atomic charges: 1 1 C 0.272195 2 C -0.146155 3 C -0.140602 4 C -0.109673 5 C -0.140603 6 C -0.146155 7 H 0.144725 8 H 0.188374 9 H 0.144725 10 H 0.188374 11 H 0.136659 12 N 0.381063 13 O -0.386463 14 O -0.386463 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.272195 2 C 0.042219 3 C 0.004122 4 C 0.026986 5 C 0.004122 6 C 0.042219 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.381063 13 O -0.386463 14 O -0.386463 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.083280 2 C -0.012220 3 C -0.050480 4 C 0.041399 5 C -0.050480 6 C -0.012221 7 H 0.024771 8 H 0.096558 9 H 0.024770 10 H 0.096558 11 H 0.021894 12 N 1.134869 13 O -0.616069 14 O -0.616069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.083280 2 C 0.084338 3 C -0.025709 4 C 0.063293 5 C -0.025709 6 C 0.084337 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.134869 13 O -0.616069 14 O -0.616069 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1121.1073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0945 Y= 0.0000 Z= 0.0005 Tot= 4.0945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3245 YY= -47.0306 ZZ= -51.7082 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3034 YY= 3.9905 ZZ= -0.6871 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3005 YYY= 0.0000 ZZZ= -0.0041 XYY= 5.9044 XXY= 0.0000 XXZ= 0.0051 XZZ= -12.8611 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.4740 YYYY= -344.2439 ZZZZ= -48.2942 XXXY= 0.0001 XXXZ= -0.0490 YYYX= 0.0000 YYYZ= -0.0160 ZZZX= -0.0515 ZZZY= -0.0235 XXYY= -227.8550 XXZZ= -176.6791 YYZZ= -75.0012 XXYZ= -0.0070 YYXZ= -0.0164 ZZXY= 0.0000 N-N= 4.117497155061D+02 E-N=-1.841516139468D+03 KE= 4.327759376787D+02 Exact polarizability: 101.016 0.000 85.776 0.008 0.008 26.314 Approx polarizability: 161.885 0.000 171.780 0.013 0.018 40.310 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384113 0.000000174 0.000000926 2 6 0.000057581 0.000355267 -0.000000827 3 6 0.000129295 0.000330840 0.000000871 4 6 -0.000447752 0.000001779 -0.000000497 5 6 0.000131373 -0.000333177 -0.000000158 6 6 0.000056118 -0.000354792 -0.000000018 7 1 -0.000006548 0.000120792 0.000000173 8 1 -0.000199806 0.000059630 0.000000206 9 1 -0.000006560 -0.000120374 -0.000000075 10 1 -0.000199563 -0.000059900 -0.000000123 11 1 0.000226408 -0.000000166 0.000000103 12 7 -0.003694346 -0.000000622 -0.000002420 13 8 0.001785146 0.000522257 0.000000994 14 8 0.001784540 -0.000521708 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003694346 RMS 0.000717018 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497155061 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) = -436.754172238 A.U. after 10 cycles Convg = 0.6423D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 71.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18391 -19.18389 -14.57479 -10.25392 -10.22008 Alpha occ. eigenvalues -- -10.22007 -10.21765 -10.21520 -10.21514 -1.22687 Alpha occ. eigenvalues -- -1.05403 -0.88976 -0.80668 -0.77278 -0.70199 Alpha occ. eigenvalues -- -0.63225 -0.59723 -0.56345 -0.53409 -0.51431 Alpha occ. eigenvalues -- -0.51034 -0.46943 -0.46591 -0.44817 -0.38953 Alpha occ. eigenvalues -- -0.38777 -0.37096 -0.31340 -0.31031 -0.29417 Alpha occ. eigenvalues -- -0.28065 -0.27610 Alpha virt. eigenvalues -- -0.09035 -0.02470 0.00217 0.07665 0.13184 Alpha virt. eigenvalues -- 0.13612 0.14386 0.17272 0.17935 0.18594 Alpha virt. eigenvalues -- 0.26538 0.27333 0.27590 0.28206 0.32758 Alpha virt. eigenvalues -- 0.37643 0.46066 0.48140 0.49743 0.51612 Alpha virt. eigenvalues -- 0.55778 0.56504 0.56554 0.57001 0.57480 Alpha virt. eigenvalues -- 0.59346 0.59724 0.62078 0.63818 0.64255 Alpha virt. eigenvalues -- 0.70389 0.72380 0.76394 0.76538 0.80482 Alpha virt. eigenvalues -- 0.80959 0.82520 0.82699 0.84287 0.89804 Alpha virt. eigenvalues -- 0.92125 0.92428 0.93769 0.94372 0.98442 Alpha virt. eigenvalues -- 0.99498 1.04396 1.06767 1.07838 1.09437 Alpha virt. eigenvalues -- 1.15922 1.19469 1.22340 1.27243 1.29236 Alpha virt. eigenvalues -- 1.34008 1.38599 1.40628 1.41705 1.42573 Alpha virt. eigenvalues -- 1.45561 1.46514 1.48058 1.48209 1.68721 Alpha virt. eigenvalues -- 1.70956 1.71340 1.75108 1.76779 1.80311 Alpha virt. eigenvalues -- 1.83043 1.86147 1.91117 1.91397 1.94413 Alpha virt. eigenvalues -- 1.95215 2.01138 2.05061 2.06700 2.12431 Alpha virt. eigenvalues -- 2.12544 2.14075 2.14561 2.15496 2.26343 Alpha virt. eigenvalues -- 2.26796 2.28122 2.38565 2.47099 2.50758 Alpha virt. eigenvalues -- 2.58520 2.58961 2.59223 2.65014 2.70258 Alpha virt. eigenvalues -- 2.70486 2.72325 2.77199 2.86928 2.90125 Alpha virt. eigenvalues -- 2.90778 3.05886 3.16096 3.40604 3.71600 Alpha virt. eigenvalues -- 3.88917 3.96376 4.06434 4.09185 4.11482 Alpha virt. eigenvalues -- 4.30226 4.35305 4.67329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871784 0.497510 -0.012663 -0.040827 -0.012663 0.497510 2 C 0.497510 5.038898 0.494107 -0.035556 -0.039372 -0.097119 3 C -0.012663 0.494107 4.890595 0.538883 -0.025055 -0.039372 4 C -0.040827 -0.035556 0.538883 4.848891 0.538881 -0.035556 5 C -0.012663 -0.039372 -0.025055 0.538881 4.890596 0.494109 6 C 0.497510 -0.097119 -0.039372 -0.035556 0.494109 5.038897 7 H 0.003369 0.000710 0.004432 -0.039571 0.363101 -0.038564 8 H -0.030368 0.348474 -0.038229 0.004244 0.000036 0.005748 9 H 0.003369 -0.038564 0.363101 -0.039571 0.004432 0.000710 10 H -0.030368 0.005748 0.000036 0.004244 -0.038229 0.348474 11 H 0.000518 0.004494 -0.040345 0.364165 -0.040345 0.004494 12 N 0.175780 -0.039029 0.003765 0.000124 0.003765 -0.039029 13 O -0.096472 0.000248 0.001086 -0.000011 -0.000043 0.007266 14 O -0.096472 0.007266 -0.000043 -0.000011 0.001086 0.000248 7 8 9 10 11 12 1 C 0.003369 -0.030368 0.003369 -0.030368 0.000518 0.175780 2 C 0.000710 0.348474 -0.038564 0.005748 0.004494 -0.039029 3 C 0.004432 -0.038229 0.363101 0.000036 -0.040345 0.003765 4 C -0.039571 0.004244 -0.039571 0.004244 0.364165 0.000124 5 C 0.363101 0.000036 0.004432 -0.038229 -0.040345 0.003765 6 C -0.038564 0.005748 0.000710 0.348474 0.004494 -0.039029 7 H 0.559483 0.000014 -0.000162 -0.004757 -0.004999 -0.000080 8 H 0.000014 0.528847 -0.004757 -0.000137 -0.000131 -0.012001 9 H -0.000162 -0.004757 0.559484 0.000014 -0.004999 -0.000080 10 H -0.004757 -0.000137 0.000014 0.528847 -0.000131 -0.012001 11 H -0.004999 -0.000131 -0.004999 -0.000131 0.556828 0.000004 12 N -0.000080 -0.012001 -0.000080 -0.012001 0.000004 5.949466 13 O 0.000001 0.017527 0.000001 0.000173 0.000000 0.294826 14 O 0.000001 0.000173 0.000001 0.017528 0.000000 0.294826 13 14 1 C -0.096472 -0.096472 2 C 0.000248 0.007266 3 C 0.001086 -0.000043 4 C -0.000011 -0.000011 5 C -0.000043 0.001086 6 C 0.007266 0.000248 7 H 0.000001 0.000001 8 H 0.017527 0.000173 9 H 0.000001 0.000001 10 H 0.000173 0.017528 11 H 0.000000 0.000000 12 N 0.294826 0.294826 13 O 8.280126 -0.104372 14 O -0.104372 8.280126 Mulliken atomic charges: 1 1 C 0.269994 2 C -0.147816 3 C -0.140300 4 C -0.108328 5 C -0.140300 6 C -0.147816 7 H 0.157023 8 H 0.180560 9 H 0.157023 10 H 0.180560 11 H 0.160448 12 N 0.379664 13 O -0.400356 14 O -0.400356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269994 2 C 0.032744 3 C 0.016723 4 C 0.052120 5 C 0.016723 6 C 0.032744 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.379664 13 O -0.400356 14 O -0.400356 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.121110 2 C -0.000466 3 C -0.058317 4 C 0.054317 5 C -0.058317 6 C -0.000467 7 H 0.035390 8 H 0.089778 9 H 0.035389 10 H 0.089778 11 H 0.041866 12 N 1.178574 13 O -0.643207 14 O -0.643207 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.121110 2 C 0.089312 3 C -0.022928 4 C 0.096182 5 C -0.022927 6 C 0.089311 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.178574 13 O -0.643207 14 O -0.643207 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.3616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0706 Y= 0.0000 Z= 0.0005 Tot= 5.0706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3489 YY= -47.0309 ZZ= -51.6806 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6621 YY= 3.6559 ZZ= -0.9938 XY= 0.0000 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4892 YYY= 0.0000 ZZZ= -0.0040 XYY= 7.7608 XXY= 0.0000 XXZ= 0.0059 XZZ= -12.3295 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.9946 YYYY= -343.5916 ZZZZ= -48.2251 XXXY= 0.0001 XXXZ= -0.0477 YYYX= 0.0000 YYYZ= -0.0159 ZZZX= -0.0512 ZZZY= -0.0235 XXYY= -226.1257 XXZZ= -175.9437 YYZZ= -74.9754 XXYZ= -0.0069 YYXZ= -0.0162 ZZXY= 0.0000 N-N= 4.117497155061D+02 E-N=-1.841644660900D+03 KE= 4.327820048351D+02 Exact polarizability: 102.281 0.000 85.549 0.008 0.008 26.313 Approx polarizability: 165.556 0.000 170.499 0.013 0.017 40.312 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001271973 0.000000187 0.000000728 2 6 0.000426949 -0.000128483 -0.000000821 3 6 -0.000335975 -0.000325096 0.000000785 4 6 0.000217850 0.000001782 -0.000000407 5 6 -0.000333891 0.000322750 -0.000000076 6 6 0.000425479 0.000128953 0.000000118 7 1 0.000062524 -0.000144604 0.000000099 8 1 0.000164436 -0.000054660 0.000000179 9 1 0.000062510 0.000145026 -0.000000082 10 1 0.000164679 0.000054396 -0.000000121 11 1 -0.000116491 -0.000000168 0.000000028 12 7 0.003275534 -0.000000671 -0.000001781 13 8 -0.001370507 -0.000284219 0.000000638 14 8 -0.001371123 0.000284806 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275534 RMS 0.000641219 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497155273 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) = -436.750737499 A.U. after 10 cycles Convg = 0.4163D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18124 -19.18104 -14.57225 -10.25541 -10.22342 Alpha occ. eigenvalues -- -10.22196 -10.22105 -10.22028 -10.21765 -1.22404 Alpha occ. eigenvalues -- -1.05114 -0.89201 -0.80842 -0.77572 -0.70337 Alpha occ. eigenvalues -- -0.63517 -0.59899 -0.56284 -0.53147 -0.51282 Alpha occ. eigenvalues -- -0.51176 -0.47138 -0.46933 -0.45108 -0.39226 Alpha occ. eigenvalues -- -0.39177 -0.37407 -0.30997 -0.30746 -0.29099 Alpha occ. eigenvalues -- -0.28340 -0.27898 Alpha virt. eigenvalues -- -0.08925 -0.02781 0.00050 0.07190 0.12748 Alpha virt. eigenvalues -- 0.13147 0.14110 0.16533 0.17763 0.18584 Alpha virt. eigenvalues -- 0.26501 0.27241 0.27577 0.27811 0.32440 Alpha virt. eigenvalues -- 0.37541 0.45872 0.48107 0.49459 0.51357 Alpha virt. eigenvalues -- 0.55458 0.56193 0.56290 0.56794 0.57188 Alpha virt. eigenvalues -- 0.58826 0.59394 0.61970 0.63495 0.63946 Alpha virt. eigenvalues -- 0.70649 0.72180 0.76600 0.76764 0.80323 Alpha virt. eigenvalues -- 0.80951 0.82230 0.82246 0.84071 0.89265 Alpha virt. eigenvalues -- 0.91951 0.92254 0.93617 0.94760 0.98595 Alpha virt. eigenvalues -- 0.99873 1.04221 1.06552 1.07815 1.09355 Alpha virt. eigenvalues -- 1.15607 1.19535 1.22070 1.27354 1.29152 Alpha virt. eigenvalues -- 1.34091 1.38783 1.40300 1.41514 1.42288 Alpha virt. eigenvalues -- 1.45386 1.46148 1.47892 1.48155 1.68948 Alpha virt. eigenvalues -- 1.71113 1.71360 1.75104 1.76557 1.80682 Alpha virt. eigenvalues -- 1.83101 1.85807 1.90806 1.91504 1.94604 Alpha virt. eigenvalues -- 1.94959 2.00898 2.04802 2.06694 2.12246 Alpha virt. eigenvalues -- 2.12726 2.13797 2.14426 2.15370 2.26123 Alpha virt. eigenvalues -- 2.26530 2.27865 2.38527 2.47042 2.50923 Alpha virt. eigenvalues -- 2.58397 2.58645 2.58988 2.64808 2.70194 Alpha virt. eigenvalues -- 2.70364 2.72055 2.77143 2.86944 2.90312 Alpha virt. eigenvalues -- 2.90860 3.06102 3.16053 3.40347 3.71930 Alpha virt. eigenvalues -- 3.89151 3.96754 4.06079 4.08890 4.11226 Alpha virt. eigenvalues -- 4.29922 4.35018 4.67066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872085 0.498099 -0.012715 -0.040638 -0.013270 0.497457 2 C 0.498099 5.035054 0.492542 -0.035782 -0.039319 -0.097380 3 C -0.012715 0.492542 4.890050 0.539527 -0.024668 -0.039369 4 C -0.040638 -0.035782 0.539527 4.852854 0.539009 -0.035356 5 C -0.013270 -0.039319 -0.024668 0.539009 4.897644 0.492490 6 C 0.497457 -0.097380 -0.039369 -0.035356 0.492490 5.042891 7 H 0.003475 0.000692 0.004570 -0.041623 0.361327 -0.039928 8 H -0.029140 0.349062 -0.036889 0.004121 0.000079 0.005624 9 H 0.003262 -0.036861 0.363263 -0.040374 0.004401 0.000727 10 H -0.029233 0.005893 0.000010 0.004288 -0.039698 0.346907 11 H 0.000504 0.004596 -0.040576 0.362943 -0.042617 0.004608 12 N 0.172287 -0.038373 0.003831 0.000140 0.003763 -0.038922 13 O -0.095819 0.000774 0.001104 -0.000013 -0.000041 0.007278 14 O -0.097430 0.007285 -0.000044 -0.000011 0.001118 0.000615 7 8 9 10 11 12 1 C 0.003475 -0.029140 0.003262 -0.029233 0.000504 0.172287 2 C 0.000692 0.349062 -0.036861 0.005893 0.004596 -0.038373 3 C 0.004570 -0.036889 0.363263 0.000010 -0.040576 0.003831 4 C -0.041623 0.004121 -0.040374 0.004288 0.362943 0.000140 5 C 0.361327 0.000079 0.004401 -0.039698 -0.042617 0.003763 6 C -0.039928 0.005624 0.000727 0.346907 0.004608 -0.038922 7 H 0.580754 0.000014 -0.000166 -0.004942 -0.005269 -0.000082 8 H 0.000014 0.513024 -0.004566 -0.000135 -0.000131 -0.011700 9 H -0.000166 -0.004566 0.554965 0.000014 -0.005066 -0.000079 10 H -0.004942 -0.000135 0.000014 0.535048 -0.000134 -0.012140 11 H -0.005269 -0.000131 -0.005066 -0.000134 0.572502 0.000004 12 N -0.000082 -0.011700 -0.000079 -0.012140 0.000004 5.953502 13 O 0.000001 0.017284 0.000001 0.000180 0.000000 0.294098 14 O 0.000001 0.000175 0.000001 0.018302 0.000000 0.293286 13 14 1 C -0.095819 -0.097430 2 C 0.000774 0.007285 3 C 0.001104 -0.000044 4 C -0.000013 -0.000011 5 C -0.000041 0.001118 6 C 0.007278 0.000615 7 H 0.000001 0.000001 8 H 0.017284 0.000175 9 H 0.000001 0.000001 10 H 0.000180 0.018302 11 H 0.000000 0.000000 12 N 0.294098 0.293286 13 O 8.265608 -0.104471 14 O -0.104471 8.281904 Mulliken atomic charges: 1 1 C 0.271077 2 C -0.146281 3 C -0.140635 4 C -0.109084 5 C -0.140216 6 C -0.147642 7 H 0.141176 8 H 0.193179 9 H 0.160479 10 H 0.175640 11 H 0.148636 12 N 0.380386 13 O -0.385984 14 O -0.400730 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271077 2 C 0.046898 3 C 0.019844 4 C 0.039553 5 C 0.000960 6 C 0.027998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.380386 13 O -0.385984 14 O -0.400730 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.101821 2 C -0.004952 3 C -0.052205 4 C 0.047585 5 C -0.056154 6 C -0.008097 7 H 0.022107 8 H 0.098965 9 H 0.037981 10 H 0.087301 11 H 0.031925 12 N 1.156243 13 O -0.619892 14 O -0.638986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101821 2 C 0.094013 3 C -0.014224 4 C 0.079510 5 C -0.034047 6 C 0.079204 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156243 13 O -0.619892 14 O -0.638986 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.7337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5808 Y= -0.4115 Z= 0.0005 Tot= 4.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8336 YY= -47.0327 ZZ= -51.6946 XY= -0.1660 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9800 YY= 3.8209 ZZ= -0.8410 XY= -0.1660 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8911 YYY= -2.0280 ZZZ= -0.0041 XYY= 6.8281 XXY= -1.5603 XXZ= 0.0053 XZZ= -12.5965 YZZ= -0.2205 YYZ= 0.0005 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.6799 YYYY= -343.9425 ZZZZ= -48.2601 XXXY= -1.1435 XXXZ= -0.0485 YYYX= -1.5230 YYYZ= -0.0161 ZZZX= -0.0514 ZZZY= -0.0235 XXYY= -226.9932 XXZZ= -176.3101 YYZZ= -74.9893 XXYZ= -0.0070 YYXZ= -0.0165 ZZXY= -0.1272 N-N= 4.117497155273D+02 E-N=-1.841580058949D+03 KE= 4.327788784541D+02 Exact polarizability: 101.602 0.113 85.666 0.008 0.008 26.314 Approx polarizability: 163.588 0.345 171.149 0.013 0.018 40.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396708 -0.000117266 0.000000835 2 6 -0.000030101 0.000215477 -0.000000862 3 6 0.000273662 -0.000124243 0.000000829 4 6 -0.000119138 -0.000076109 -0.000000481 5 6 -0.000448360 -0.000158808 -0.000000199 6 6 0.000469509 -0.000033171 0.000000063 7 1 0.000141684 0.000084819 0.000000188 8 1 0.000067726 -0.000115185 0.000000221 9 1 -0.000087347 0.000089347 -0.000000053 10 1 -0.000102564 -0.000100802 -0.000000113 11 1 0.000033330 -0.000135346 0.000000075 12 7 -0.000257408 -0.002530095 -0.000002383 13 8 0.000794031 0.001633127 0.000001030 14 8 -0.000338315 0.001368256 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530095 RMS 0.000548358 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497154849 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) = -436.750737497 A.U. after 10 cycles Convg = 0.4163D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18124 -19.18104 -14.57225 -10.25541 -10.22342 Alpha occ. eigenvalues -- -10.22196 -10.22105 -10.22028 -10.21765 -1.22404 Alpha occ. eigenvalues -- -1.05114 -0.89201 -0.80842 -0.77572 -0.70337 Alpha occ. eigenvalues -- -0.63517 -0.59899 -0.56284 -0.53147 -0.51282 Alpha occ. eigenvalues -- -0.51176 -0.47138 -0.46933 -0.45108 -0.39226 Alpha occ. eigenvalues -- -0.39177 -0.37407 -0.30997 -0.30746 -0.29099 Alpha occ. eigenvalues -- -0.28340 -0.27898 Alpha virt. eigenvalues -- -0.08925 -0.02781 0.00050 0.07190 0.12748 Alpha virt. eigenvalues -- 0.13147 0.14110 0.16533 0.17763 0.18584 Alpha virt. eigenvalues -- 0.26501 0.27241 0.27577 0.27811 0.32440 Alpha virt. eigenvalues -- 0.37541 0.45872 0.48107 0.49459 0.51357 Alpha virt. eigenvalues -- 0.55458 0.56193 0.56290 0.56794 0.57188 Alpha virt. eigenvalues -- 0.58826 0.59394 0.61970 0.63495 0.63946 Alpha virt. eigenvalues -- 0.70649 0.72180 0.76600 0.76764 0.80323 Alpha virt. eigenvalues -- 0.80951 0.82230 0.82246 0.84071 0.89265 Alpha virt. eigenvalues -- 0.91951 0.92254 0.93617 0.94760 0.98595 Alpha virt. eigenvalues -- 0.99873 1.04221 1.06552 1.07815 1.09355 Alpha virt. eigenvalues -- 1.15607 1.19535 1.22070 1.27354 1.29152 Alpha virt. eigenvalues -- 1.34091 1.38783 1.40300 1.41514 1.42288 Alpha virt. eigenvalues -- 1.45386 1.46148 1.47892 1.48155 1.68948 Alpha virt. eigenvalues -- 1.71113 1.71360 1.75104 1.76557 1.80682 Alpha virt. eigenvalues -- 1.83101 1.85807 1.90806 1.91504 1.94604 Alpha virt. eigenvalues -- 1.94959 2.00898 2.04802 2.06694 2.12246 Alpha virt. eigenvalues -- 2.12726 2.13797 2.14426 2.15370 2.26123 Alpha virt. eigenvalues -- 2.26530 2.27865 2.38527 2.47042 2.50923 Alpha virt. eigenvalues -- 2.58397 2.58645 2.58988 2.64808 2.70194 Alpha virt. eigenvalues -- 2.70364 2.72055 2.77143 2.86944 2.90312 Alpha virt. eigenvalues -- 2.90860 3.06102 3.16053 3.40347 3.71930 Alpha virt. eigenvalues -- 3.89151 3.96754 4.06079 4.08890 4.11226 Alpha virt. eigenvalues -- 4.29922 4.35018 4.67066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872085 0.497458 -0.013270 -0.040638 -0.012715 0.498098 2 C 0.497458 5.042892 0.492488 -0.035356 -0.039369 -0.097380 3 C -0.013270 0.492488 4.897643 0.539011 -0.024668 -0.039319 4 C -0.040638 -0.035356 0.539011 4.852854 0.539524 -0.035782 5 C -0.012715 -0.039369 -0.024668 0.539524 4.890051 0.492544 6 C 0.498098 -0.097380 -0.039319 -0.035782 0.492544 5.035053 7 H 0.003262 0.000727 0.004401 -0.040374 0.363263 -0.036861 8 H -0.029233 0.346907 -0.039698 0.004288 0.000010 0.005893 9 H 0.003475 -0.039928 0.361327 -0.041623 0.004570 0.000692 10 H -0.029140 0.005624 0.000079 0.004121 -0.036890 0.349062 11 H 0.000504 0.004608 -0.042617 0.362943 -0.040576 0.004596 12 N 0.172287 -0.038922 0.003763 0.000140 0.003831 -0.038373 13 O -0.097430 0.000616 0.001118 -0.000011 -0.000044 0.007285 14 O -0.095819 0.007278 -0.000041 -0.000013 0.001104 0.000774 7 8 9 10 11 12 1 C 0.003262 -0.029233 0.003475 -0.029140 0.000504 0.172287 2 C 0.000727 0.346907 -0.039928 0.005624 0.004608 -0.038922 3 C 0.004401 -0.039698 0.361327 0.000079 -0.042617 0.003763 4 C -0.040374 0.004288 -0.041623 0.004121 0.362943 0.000140 5 C 0.363263 0.000010 0.004570 -0.036890 -0.040576 0.003831 6 C -0.036861 0.005893 0.000692 0.349062 0.004596 -0.038373 7 H 0.554965 0.000014 -0.000166 -0.004566 -0.005066 -0.000079 8 H 0.000014 0.535048 -0.004942 -0.000135 -0.000134 -0.012140 9 H -0.000166 -0.004942 0.580754 0.000014 -0.005269 -0.000082 10 H -0.004566 -0.000135 0.000014 0.513024 -0.000131 -0.011701 11 H -0.005066 -0.000134 -0.005269 -0.000131 0.572502 0.000004 12 N -0.000079 -0.012140 -0.000082 -0.011701 0.000004 5.953502 13 O 0.000001 0.018302 0.000001 0.000175 0.000000 0.293286 14 O 0.000001 0.000180 0.000001 0.017284 0.000000 0.294098 13 14 1 C -0.097430 -0.095819 2 C 0.000616 0.007278 3 C 0.001118 -0.000041 4 C -0.000011 -0.000013 5 C -0.000044 0.001104 6 C 0.007285 0.000774 7 H 0.000001 0.000001 8 H 0.018302 0.000180 9 H 0.000001 0.000001 10 H 0.000175 0.017284 11 H 0.000000 0.000000 12 N 0.293286 0.294098 13 O 8.281904 -0.104471 14 O -0.104471 8.265608 Mulliken atomic charges: 1 1 C 0.271077 2 C -0.147642 3 C -0.140216 4 C -0.109084 5 C -0.140635 6 C -0.146281 7 H 0.160479 8 H 0.175640 9 H 0.141176 10 H 0.193179 11 H 0.148636 12 N 0.380386 13 O -0.400731 14 O -0.385984 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271077 2 C 0.027998 3 C 0.000960 4 C 0.039553 5 C 0.019843 6 C 0.046898 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.380386 13 O -0.400731 14 O -0.385984 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.101821 2 C -0.008096 3 C -0.056154 4 C 0.047585 5 C -0.052204 6 C -0.004953 7 H 0.037981 8 H 0.087301 9 H 0.022107 10 H 0.098966 11 H 0.031925 12 N 1.156243 13 O -0.638986 14 O -0.619892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101821 2 C 0.079205 3 C -0.034047 4 C 0.079510 5 C -0.014223 6 C 0.094012 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156243 13 O -0.638986 14 O -0.619892 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.7337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5808 Y= 0.4115 Z= 0.0005 Tot= 4.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8336 YY= -47.0327 ZZ= -51.6946 XY= 0.1660 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9800 YY= 3.8209 ZZ= -0.8410 XY= 0.1660 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8911 YYY= 2.0279 ZZZ= -0.0040 XYY= 6.8281 XXY= 1.5604 XXZ= 0.0056 XZZ= -12.5965 YZZ= 0.2205 YYZ= 0.0009 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.6799 YYYY= -343.9425 ZZZZ= -48.2601 XXXY= 1.1436 XXXZ= -0.0483 YYYX= 1.5230 YYYZ= -0.0158 ZZZX= -0.0513 ZZZY= -0.0235 XXYY= -226.9932 XXZZ= -176.3101 YYZZ= -74.9893 XXYZ= -0.0068 YYXZ= -0.0162 ZZXY= 0.1272 N-N= 4.117497154849D+02 E-N=-1.841580058724D+03 KE= 4.327788784444D+02 Exact polarizability: 101.602 -0.113 85.666 0.008 0.008 26.314 Approx polarizability: 163.588 -0.345 171.149 0.013 0.017 40.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396701 0.000117620 0.000000826 2 6 0.000470978 0.000033646 -0.000000786 3 6 -0.000450435 0.000156466 0.000000838 4 6 -0.000119137 0.000079676 -0.000000421 5 6 0.000275734 0.000121902 -0.000000036 6 6 -0.000031575 -0.000215004 0.000000026 7 1 -0.000087334 -0.000088929 0.000000085 8 1 -0.000102811 0.000100525 0.000000161 9 1 0.000141671 -0.000084403 -0.000000105 10 1 0.000067975 0.000114908 -0.000000130 11 1 0.000033329 0.000135011 0.000000053 12 7 -0.000257411 0.002528981 -0.000001828 13 8 -0.000337728 -0.001367759 0.000000612 14 8 0.000793444 -0.001632639 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528981 RMS 0.000548215 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497155061 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) = -436.750631152 A.U. after 8 cycles Convg = 0.8970D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18114 -19.18112 -14.57225 -10.25540 -10.22223 Alpha occ. eigenvalues -- -10.22223 -10.22195 -10.21899 -10.21894 -1.22403 Alpha occ. eigenvalues -- -1.05113 -0.89200 -0.80840 -0.77571 -0.70336 Alpha occ. eigenvalues -- -0.63515 -0.59898 -0.56281 -0.53147 -0.51277 Alpha occ. eigenvalues -- -0.51180 -0.47137 -0.46929 -0.45109 -0.39224 Alpha occ. eigenvalues -- -0.39178 -0.37411 -0.30996 -0.30743 -0.29101 Alpha occ. eigenvalues -- -0.28339 -0.27898 Alpha virt. eigenvalues -- -0.08924 -0.02780 0.00050 0.07224 0.12743 Alpha virt. eigenvalues -- 0.13155 0.14109 0.16639 0.17694 0.18521 Alpha virt. eigenvalues -- 0.26510 0.27258 0.27560 0.27803 0.32440 Alpha virt. eigenvalues -- 0.37540 0.45873 0.48103 0.49460 0.51363 Alpha virt. eigenvalues -- 0.55460 0.56189 0.56293 0.56810 0.57178 Alpha virt. eigenvalues -- 0.58834 0.59381 0.61968 0.63500 0.63945 Alpha virt. eigenvalues -- 0.70649 0.72178 0.76600 0.76775 0.80361 Alpha virt. eigenvalues -- 0.80962 0.82185 0.82253 0.84064 0.89252 Alpha virt. eigenvalues -- 0.92027 0.92180 0.93613 0.94766 0.98595 Alpha virt. eigenvalues -- 0.99870 1.04226 1.06551 1.07816 1.09355 Alpha virt. eigenvalues -- 1.15607 1.19531 1.22072 1.27354 1.29153 Alpha virt. eigenvalues -- 1.34090 1.38783 1.40303 1.41515 1.42288 Alpha virt. eigenvalues -- 1.45388 1.46147 1.47891 1.48155 1.68949 Alpha virt. eigenvalues -- 1.71114 1.71361 1.75105 1.76558 1.80682 Alpha virt. eigenvalues -- 1.83102 1.85808 1.90807 1.91505 1.94610 Alpha virt. eigenvalues -- 1.94952 2.00899 2.04802 2.06694 2.12247 Alpha virt. eigenvalues -- 2.12727 2.13797 2.14427 2.15371 2.26124 Alpha virt. eigenvalues -- 2.26530 2.27865 2.38528 2.47042 2.50923 Alpha virt. eigenvalues -- 2.58397 2.58652 2.58983 2.64808 2.70195 Alpha virt. eigenvalues -- 2.70364 2.72055 2.77143 2.86945 2.90324 Alpha virt. eigenvalues -- 2.90847 3.06102 3.16053 3.40347 3.71932 Alpha virt. eigenvalues -- 3.89151 3.96754 4.06085 4.08886 4.11226 Alpha virt. eigenvalues -- 4.29923 4.35018 4.67066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872056 0.497819 -0.012988 -0.040641 -0.012988 0.497818 2 C 0.497819 5.038878 0.492502 -0.035568 -0.039344 -0.097372 3 C -0.012988 0.492502 4.893766 0.539302 -0.024666 -0.039344 4 C -0.040641 -0.035568 0.539302 4.852793 0.539299 -0.035568 5 C -0.012988 -0.039344 -0.024666 0.539299 4.893768 0.492503 6 C 0.497818 -0.097372 -0.039344 -0.035568 0.492503 5.038877 7 H 0.003367 0.000710 0.004485 -0.040998 0.362383 -0.038371 8 H -0.029194 0.348063 -0.038272 0.004203 0.000045 0.005756 9 H 0.003367 -0.038371 0.362384 -0.040998 0.004485 0.000710 10 H -0.029194 0.005756 0.000045 0.004203 -0.038273 0.348063 11 H 0.000503 0.004602 -0.041598 0.362943 -0.041598 0.004602 12 N 0.172264 -0.038648 0.003797 0.000140 0.003797 -0.038648 13 O -0.096628 0.000699 0.001111 -0.000012 -0.000043 0.007281 14 O -0.096628 0.007281 -0.000043 -0.000012 0.001111 0.000699 7 8 9 10 11 12 1 C 0.003367 -0.029194 0.003367 -0.029194 0.000503 0.172264 2 C 0.000710 0.348063 -0.038371 0.005756 0.004602 -0.038648 3 C 0.004485 -0.038272 0.362384 0.000045 -0.041598 0.003797 4 C -0.040998 0.004203 -0.040998 0.004203 0.362943 0.000140 5 C 0.362383 0.000045 0.004485 -0.038273 -0.041598 0.003797 6 C -0.038371 0.005756 0.000710 0.348063 0.004602 -0.038648 7 H 0.567686 0.000014 -0.000166 -0.004750 -0.005166 -0.000080 8 H 0.000014 0.523886 -0.004750 -0.000135 -0.000133 -0.011916 9 H -0.000166 -0.004750 0.567683 0.000014 -0.005166 -0.000080 10 H -0.004750 -0.000135 0.000014 0.523889 -0.000133 -0.011916 11 H -0.005166 -0.000133 -0.005166 -0.000133 0.572507 0.000004 12 N -0.000080 -0.011916 -0.000080 -0.011916 0.000004 5.953466 13 O 0.000001 0.017788 0.000001 0.000177 0.000000 0.293714 14 O 0.000001 0.000177 0.000001 0.017788 0.000000 0.293714 13 14 1 C -0.096628 -0.096628 2 C 0.000699 0.007281 3 C 0.001111 -0.000043 4 C -0.000012 -0.000012 5 C -0.000043 0.001111 6 C 0.007281 0.000699 7 H 0.000001 0.000001 8 H 0.017788 0.000177 9 H 0.000001 0.000001 10 H 0.000177 0.017788 11 H 0.000000 0.000000 12 N 0.293714 0.293714 13 O 8.273746 -0.104470 14 O -0.104470 8.273748 Mulliken atomic charges: 1 1 C 0.271068 2 C -0.147007 3 C -0.140481 4 C -0.109086 5 C -0.140481 6 C -0.147007 7 H 0.150885 8 H 0.184467 9 H 0.150887 10 H 0.184465 11 H 0.148631 12 N 0.380393 13 O -0.393367 14 O -0.393368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271068 2 C 0.037460 3 C 0.010406 4 C 0.039545 5 C 0.010404 6 C 0.037458 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.380393 13 O -0.393367 14 O -0.393368 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.101838 2 C -0.006525 3 C -0.054260 4 C 0.047640 5 C -0.054260 6 C -0.006526 7 H 0.030086 8 H 0.093162 9 H 0.030087 10 H 0.093160 11 H 0.031920 12 N 1.156296 13 O -0.629470 14 O -0.629473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101838 2 C 0.086637 3 C -0.024172 4 C 0.079559 5 C -0.024174 6 C 0.086634 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156296 13 O -0.629470 14 O -0.629473 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.7315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5810 Y= 0.0000 Z= -0.1259 Tot= 4.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8332 YY= -47.0302 ZZ= -51.6946 XY= 0.0000 XZ= -0.0512 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9805 YY= 3.8225 ZZ= -0.8419 XY= 0.0000 XZ= -0.0512 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8947 YYY= -0.0002 ZZZ= -0.1471 XYY= 6.8312 XXY= -0.0001 XXZ= -0.4209 XZZ= -12.5965 YZZ= -0.0001 YYZ= -0.1918 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.6738 YYYY= -343.9137 ZZZZ= -48.2602 XXXY= 0.0000 XXXZ= -0.3745 YYYX= -0.0002 YYYZ= -0.0159 ZZZX= -0.1334 ZZZY= -0.0235 XXYY= -226.9819 XXZZ= -176.3099 YYZZ= -74.9880 XXYZ= -0.0069 YYXZ= -0.1194 ZZXY= 0.0000 N-N= 4.117497155061D+02 E-N=-1.841580301425D+03 KE= 4.327788712379D+02 Exact polarizability: 101.603 0.000 85.663 0.008 0.008 26.314 Approx polarizability: 163.589 0.000 171.144 0.014 0.018 40.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395794 0.000000189 -0.000131689 2 6 0.000223711 0.000125866 0.000129546 3 6 -0.000090687 0.000014320 0.000216285 4 6 -0.000122490 0.000001763 0.000140105 5 6 -0.000088717 -0.000016759 0.000215339 6 6 0.000222311 -0.000125406 0.000130420 7 1 0.000022196 -0.000015424 -0.000222716 8 1 -0.000013934 0.000003623 -0.000237927 9 1 0.000022155 0.000015918 -0.000222930 10 1 -0.000013707 -0.000003872 -0.000238240 11 1 0.000033545 -0.000000158 -0.000217122 12 7 -0.000260854 -0.000000827 -0.000543697 13 8 0.000231503 0.000145568 0.000491334 14 8 0.000230763 -0.000144802 0.000491292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543697 RMS 0.000203625 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 411.7497155061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 411.7497155061 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) = -436.750631902 A.U. after 8 cycles Convg = 0.9160D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 71.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18114 -19.18112 -14.57225 -10.25540 -10.22223 Alpha occ. eigenvalues -- -10.22223 -10.22194 -10.21899 -10.21894 -1.22403 Alpha occ. eigenvalues -- -1.05113 -0.89200 -0.80840 -0.77571 -0.70336 Alpha occ. eigenvalues -- -0.63515 -0.59898 -0.56281 -0.53147 -0.51277 Alpha occ. eigenvalues -- -0.51180 -0.47137 -0.46929 -0.45109 -0.39224 Alpha occ. eigenvalues -- -0.39178 -0.37411 -0.30996 -0.30743 -0.29101 Alpha occ. eigenvalues -- -0.28339 -0.27898 Alpha virt. eigenvalues -- -0.08924 -0.02780 0.00050 0.07224 0.12743 Alpha virt. eigenvalues -- 0.13155 0.14109 0.16639 0.17694 0.18521 Alpha virt. eigenvalues -- 0.26510 0.27258 0.27560 0.27803 0.32440 Alpha virt. eigenvalues -- 0.37540 0.45873 0.48103 0.49460 0.51363 Alpha virt. eigenvalues -- 0.55460 0.56189 0.56293 0.56810 0.57178 Alpha virt. eigenvalues -- 0.58835 0.59381 0.61968 0.63500 0.63945 Alpha virt. eigenvalues -- 0.70649 0.72178 0.76600 0.76775 0.80361 Alpha virt. eigenvalues -- 0.80962 0.82185 0.82253 0.84064 0.89252 Alpha virt. eigenvalues -- 0.92028 0.92180 0.93613 0.94766 0.98595 Alpha virt. eigenvalues -- 0.99870 1.04226 1.06551 1.07816 1.09355 Alpha virt. eigenvalues -- 1.15608 1.19531 1.22072 1.27354 1.29153 Alpha virt. eigenvalues -- 1.34090 1.38783 1.40303 1.41515 1.42288 Alpha virt. eigenvalues -- 1.45389 1.46147 1.47891 1.48155 1.68949 Alpha virt. eigenvalues -- 1.71114 1.71361 1.75105 1.76558 1.80682 Alpha virt. eigenvalues -- 1.83102 1.85808 1.90807 1.91505 1.94610 Alpha virt. eigenvalues -- 1.94952 2.00899 2.04802 2.06694 2.12247 Alpha virt. eigenvalues -- 2.12727 2.13797 2.14427 2.15371 2.26124 Alpha virt. eigenvalues -- 2.26530 2.27865 2.38528 2.47042 2.50923 Alpha virt. eigenvalues -- 2.58397 2.58652 2.58983 2.64808 2.70195 Alpha virt. eigenvalues -- 2.70364 2.72055 2.77143 2.86945 2.90324 Alpha virt. eigenvalues -- 2.90847 3.06102 3.16053 3.40347 3.71931 Alpha virt. eigenvalues -- 3.89151 3.96754 4.06085 4.08887 4.11226 Alpha virt. eigenvalues -- 4.29923 4.35018 4.67066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872056 0.497819 -0.012988 -0.040641 -0.012988 0.497818 2 C 0.497819 5.038878 0.492502 -0.035568 -0.039344 -0.097372 3 C -0.012988 0.492502 4.893766 0.539302 -0.024666 -0.039344 4 C -0.040641 -0.035568 0.539302 4.852792 0.539299 -0.035568 5 C -0.012988 -0.039344 -0.024666 0.539299 4.893766 0.492503 6 C 0.497818 -0.097372 -0.039344 -0.035568 0.492503 5.038876 7 H 0.003367 0.000710 0.004485 -0.040998 0.362384 -0.038371 8 H -0.029195 0.348063 -0.038273 0.004203 0.000045 0.005756 9 H 0.003367 -0.038371 0.362384 -0.040998 0.004485 0.000710 10 H -0.029195 0.005756 0.000045 0.004203 -0.038272 0.348064 11 H 0.000503 0.004602 -0.041598 0.362943 -0.041598 0.004602 12 N 0.172265 -0.038648 0.003797 0.000140 0.003797 -0.038648 13 O -0.096628 0.000699 0.001111 -0.000012 -0.000043 0.007281 14 O -0.096628 0.007281 -0.000043 -0.000012 0.001111 0.000699 7 8 9 10 11 12 1 C 0.003367 -0.029195 0.003367 -0.029195 0.000503 0.172265 2 C 0.000710 0.348063 -0.038371 0.005756 0.004602 -0.038648 3 C 0.004485 -0.038273 0.362384 0.000045 -0.041598 0.003797 4 C -0.040998 0.004203 -0.040998 0.004203 0.362943 0.000140 5 C 0.362384 0.000045 0.004485 -0.038272 -0.041598 0.003797 6 C -0.038371 0.005756 0.000710 0.348064 0.004602 -0.038648 7 H 0.567681 0.000014 -0.000166 -0.004750 -0.005166 -0.000080 8 H 0.000014 0.523890 -0.004750 -0.000135 -0.000133 -0.011916 9 H -0.000166 -0.004750 0.567685 0.000014 -0.005166 -0.000080 10 H -0.004750 -0.000135 0.000014 0.523887 -0.000133 -0.011916 11 H -0.005166 -0.000133 -0.005166 -0.000133 0.572504 0.000004 12 N -0.000080 -0.011916 -0.000080 -0.011916 0.000004 5.953464 13 O 0.000001 0.017788 0.000001 0.000177 0.000000 0.293714 14 O 0.000001 0.000177 0.000001 0.017788 0.000000 0.293714 13 14 1 C -0.096628 -0.096628 2 C 0.000699 0.007281 3 C 0.001111 -0.000043 4 C -0.000012 -0.000012 5 C -0.000043 0.001111 6 C 0.007281 0.000699 7 H 0.000001 0.000001 8 H 0.017788 0.000177 9 H 0.000001 0.000001 10 H 0.000177 0.017788 11 H 0.000000 0.000000 12 N 0.293714 0.293714 13 O 8.273750 -0.104470 14 O -0.104470 8.273747 Mulliken atomic charges: 1 1 C 0.271068 2 C -0.147007 3 C -0.140481 4 C -0.109086 5 C -0.140481 6 C -0.147007 7 H 0.150889 8 H 0.184464 9 H 0.150886 10 H 0.184467 11 H 0.148634 12 N 0.380393 13 O -0.393370 14 O -0.393368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.271068 2 C 0.037457 3 C 0.010405 4 C 0.039548 5 C 0.010407 6 C 0.037460 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.380393 13 O -0.393370 14 O -0.393368 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.101842 2 C -0.006523 3 C -0.054261 4 C 0.047641 5 C -0.054261 6 C -0.006524 7 H 0.030089 8 H 0.093160 9 H 0.030086 10 H 0.093161 11 H 0.031922 12 N 1.156302 13 O -0.629476 14 O -0.629473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101842 2 C 0.086636 3 C -0.024175 4 C 0.079563 5 C -0.024172 6 C 0.086637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 1.156302 13 O -0.629476 14 O -0.629473 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1120.7315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5811 Y= 0.0000 Z= 0.1269 Tot= 4.5828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8331 YY= -47.0302 ZZ= -51.6946 XY= 0.0000 XZ= 0.0506 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9805 YY= 3.8224 ZZ= -0.8420 XY= 0.0000 XZ= 0.0506 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8954 YYY= 0.0002 ZZZ= 0.1389 XYY= 6.8313 XXY= 0.0002 XXZ= 0.4319 XZZ= -12.5963 YZZ= 0.0001 YYZ= 0.1932 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.6725 YYYY= -343.9136 ZZZZ= -48.2602 XXXY= 0.0002 XXXZ= 0.2778 YYYX= 0.0002 YYYZ= -0.0159 ZZZX= 0.0307 ZZZY= -0.0235 XXYY= -226.9818 XXZZ= -176.3097 YYZZ= -74.9880 XXYZ= -0.0069 YYXZ= 0.0868 ZZXY= 0.0000 N-N= 4.117497155061D+02 E-N=-1.841580314384D+03 KE= 4.327788718139D+02 Exact polarizability: 101.603 0.000 85.663 0.008 0.008 26.314 Approx polarizability: 163.590 0.000 171.144 0.012 0.018 40.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396002 0.000000147 0.000133347 2 6 0.000223832 0.000125847 -0.000131198 3 6 -0.000090812 0.000014326 -0.000214623 4 6 -0.000122374 0.000001791 -0.000141005 5 6 -0.000088619 -0.000016567 -0.000215568 6 6 0.000222276 -0.000125349 -0.000130326 7 1 0.000022134 -0.000015524 0.000222987 8 1 -0.000013960 0.000003588 0.000238310 9 1 0.000022149 0.000015870 0.000222773 10 1 -0.000013693 -0.000003888 0.000237997 11 1 0.000033472 -0.000000175 0.000217251 12 7 -0.000260225 -0.000000285 0.000539487 13 8 0.000231128 0.000145239 -0.000489697 14 8 0.000230695 -0.000145021 -0.000489737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539487 RMS 0.000203188 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= 1.9405244903D-04 Isotropic polarizability= 71.20 Bohr**3. 1 2 3 1 0.101618D+03 2 -0.397023D-04 0.856645D+02 3 0.790372D-02 0.780281D-02 0.263138D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9608079111D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.6375610556D-03 Max difference in off-diagonal hyperpolarizabilities= 4.9750066148D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.334627D+03 K= 2 block: 1 2 1 0.456369D-03 2 0.600458D+02 -0.545251D-03 K= 3 block: 1 2 3 1 -0.358935D-01 2 0.790081D-02 0.654283D-02 3 0.263186D+00 0.834623D-05 0.250426D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0008 0.0006 0.0007 4.4849 11.6255 16.8034 Low frequencies --- 63.0636 173.0132 259.8671 Diagonal vibrational polarizability: 6.9256003 3.0590317 5.3482431 Diagonal vibrational hyperpolarizability: 101.3479749 0.0000302 -0.0058326 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 62.9593 173.0132 259.8666 Red. masses -- 7.9861 5.1498 6.4126 Frc consts -- 0.0187 0.0908 0.2551 IR Inten -- 0.0000 1.2315 1.1365 Raman Activ -- 0.3688 3.6252 0.5740 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.30 0.00 -0.24 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.26 0.13 -0.17 0.00 3 6 0.00 0.00 0.21 0.00 0.00 -0.05 0.15 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.15 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 -0.05 -0.15 0.06 0.00 6 6 0.00 0.00 -0.19 0.00 0.00 0.26 -0.13 -0.17 0.00 7 1 0.00 0.00 -0.38 0.00 0.00 -0.16 -0.30 0.14 0.00 8 1 0.00 0.00 0.32 0.00 0.00 0.33 0.27 -0.26 0.00 9 1 0.00 0.00 0.38 0.00 0.00 -0.16 0.30 0.14 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.33 -0.27 -0.26 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.61 0.00 0.28 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 13 8 0.00 0.00 -0.42 0.00 0.00 -0.16 -0.29 0.13 0.00 14 8 0.00 0.00 0.42 0.00 0.00 -0.16 0.29 0.13 0.00 4 5 6 A A A Frequencies -- 399.0038 420.6653 451.2900 Red. masses -- 9.2937 3.0097 3.6890 Frc consts -- 0.8718 0.3138 0.4427 IR Inten -- 1.4073 0.0000 0.0314 Raman Activ -- 2.8913 0.0428 0.0536 Depolar (P) -- 0.2663 0.7500 0.7500 Depolar (U) -- 0.4206 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 2 6 0.18 0.08 0.00 0.00 0.00 0.22 0.00 0.00 -0.08 3 6 0.24 0.07 0.00 0.00 0.00 -0.21 0.00 0.00 -0.14 4 6 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.23 5 6 0.24 -0.07 0.00 0.00 0.00 0.21 0.00 0.00 -0.14 6 6 0.18 -0.08 0.00 0.00 0.00 -0.22 0.00 0.00 -0.08 7 1 0.15 -0.01 0.00 0.00 0.00 0.44 0.00 0.00 -0.40 8 1 0.31 -0.01 0.00 0.00 0.00 0.47 0.00 0.00 -0.35 9 1 0.15 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 -0.40 10 1 0.31 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 -0.35 11 1 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.44 12 7 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 13 8 -0.35 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 14 8 -0.35 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 528.3530 626.1913 691.3790 Red. masses -- 8.2144 6.4075 3.1416 Frc consts -- 1.3511 1.4803 0.8848 IR Inten -- 1.0857 0.0338 4.1207 Raman Activ -- 2.7174 5.5352 0.0332 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.00 0.14 2 6 -0.10 0.22 0.00 0.24 0.21 0.00 0.00 0.00 -0.16 3 6 -0.12 0.06 0.00 0.26 -0.24 0.00 0.00 0.00 0.20 4 6 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 0.00 -0.16 5 6 0.12 0.06 0.00 -0.26 -0.24 0.00 0.00 0.00 0.20 6 6 0.10 0.22 0.00 -0.24 0.21 0.00 0.00 0.00 -0.16 7 1 0.25 -0.01 0.00 -0.11 -0.32 0.00 0.00 0.00 0.11 8 1 -0.24 0.31 0.00 0.08 0.31 0.00 0.00 0.00 -0.48 9 1 -0.25 -0.01 0.00 0.11 -0.32 0.00 0.00 0.00 0.11 10 1 0.24 0.31 0.00 -0.08 0.31 0.00 0.00 0.00 -0.48 11 1 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 0.00 -0.56 12 7 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.11 13 8 -0.34 -0.15 0.00 -0.02 0.01 0.00 0.00 0.00 -0.03 14 8 0.34 -0.15 0.00 0.02 0.01 0.00 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 696.1494 718.4577 809.6073 Red. masses -- 7.3125 2.0638 2.2880 Frc consts -- 2.0880 0.6276 0.8836 IR Inten -- 11.5015 67.2517 9.7303 Raman Activ -- 1.2563 2.6836 0.0058 Depolar (P) -- 0.2715 0.7500 0.7500 Depolar (U) -- 0.4271 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.21 2 6 0.08 -0.23 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 3 6 0.06 -0.25 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 4 6 -0.30 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 5 6 0.06 0.25 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 6 6 0.08 0.23 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 7 1 0.37 0.08 0.00 0.00 0.00 -0.48 0.00 0.00 0.53 8 1 -0.19 -0.08 0.00 0.00 0.00 -0.37 0.00 0.00 0.04 9 1 0.37 -0.08 0.00 0.00 0.00 -0.48 0.00 0.00 0.53 10 1 -0.19 0.08 0.00 0.00 0.00 -0.37 0.00 0.00 0.04 11 1 -0.30 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.57 12 7 0.08 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 -0.20 13 8 -0.15 0.14 0.00 0.00 0.00 0.07 0.00 0.00 0.05 14 8 -0.15 -0.14 0.00 0.00 0.00 0.07 0.00 0.00 0.05 13 14 15 A A A Frequencies -- 859.8453 863.1764 963.2837 Red. masses -- 1.2446 10.2803 1.4009 Frc consts -- 0.5421 4.5129 0.7659 IR Inten -- 0.0000 33.3948 3.1745 Raman Activ -- 5.0201 9.8544 2.4600 Depolar (P) -- 0.7500 0.1638 0.7500 Depolar (U) -- 0.8571 0.2814 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.07 2 6 0.00 0.00 0.07 -0.07 0.12 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 0.07 -0.12 0.19 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.11 5 6 0.00 0.00 -0.07 -0.12 -0.19 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.07 -0.07 -0.12 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 0.50 -0.34 -0.07 0.00 0.00 0.00 0.03 8 1 0.00 0.00 -0.49 -0.08 0.14 0.00 0.00 0.00 0.54 9 1 0.00 0.00 -0.50 -0.34 0.07 0.00 0.00 0.00 0.03 10 1 0.00 0.00 0.49 -0.08 -0.14 0.00 0.00 0.00 0.54 11 1 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 -0.61 12 7 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.00 -0.04 13 8 0.00 0.00 0.00 -0.09 0.41 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 986.2229 1012.0993 1021.2263 Red. masses -- 1.3457 1.2843 6.2887 Frc consts -- 0.7712 0.7751 3.8642 IR Inten -- 0.0000 0.2731 0.2789 Raman Activ -- 0.0405 0.3990 19.1146 Depolar (P) -- 0.7500 0.7500 0.0947 Depolar (U) -- 0.8571 0.8571 0.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.05 0.19 0.35 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.03 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.09 -0.38 0.00 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.08 0.03 0.06 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.05 0.19 -0.35 0.00 7 1 0.00 0.00 0.49 0.00 0.00 0.49 0.00 0.06 0.00 8 1 0.00 0.00 0.49 0.00 0.00 -0.33 0.16 0.39 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 -0.06 0.00 10 1 0.00 0.00 -0.49 0.00 0.00 -0.33 0.16 -0.39 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1050.1970 1108.5514 1130.2881 Red. masses -- 2.2210 1.4603 3.2231 Frc consts -- 1.4432 1.0573 2.4261 IR Inten -- 3.8283 7.3201 31.4482 Raman Activ -- 13.4503 0.1058 28.7839 Depolar (P) -- 0.1235 0.7500 0.1625 Depolar (U) -- 0.2199 0.8571 0.2795 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.03 0.00 0.37 0.00 0.00 2 6 0.05 -0.06 0.00 -0.10 -0.04 0.00 0.01 0.06 0.00 3 6 -0.03 0.19 0.00 0.06 -0.05 0.00 -0.07 0.10 0.00 4 6 -0.15 0.00 0.00 0.00 0.08 0.00 0.02 0.00 0.00 5 6 -0.03 -0.19 0.00 -0.06 -0.05 0.00 -0.07 -0.10 0.00 6 6 0.05 0.06 0.00 0.10 -0.04 0.00 0.01 -0.06 0.00 7 1 0.28 -0.38 0.00 -0.27 0.06 0.00 -0.15 -0.07 0.00 8 1 0.38 -0.26 0.00 -0.49 0.19 0.00 -0.49 0.37 0.00 9 1 0.28 0.38 0.00 0.27 0.06 0.00 -0.15 0.07 0.00 10 1 0.38 0.26 0.00 0.49 0.19 0.00 -0.49 -0.37 0.00 11 1 -0.17 0.00 0.00 0.00 0.49 0.00 0.02 0.00 0.00 12 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.09 0.00 14 8 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.09 0.00 22 23 24 A A A Frequencies -- 1194.3461 1205.7635 1346.0142 Red. masses -- 1.1070 1.2261 1.3573 Frc consts -- 0.9304 1.0503 1.4488 IR Inten -- 0.2161 2.8760 0.6854 Raman Activ -- 7.3577 6.2058 0.0777 Depolar (P) -- 0.7500 0.7470 0.7500 Depolar (U) -- 0.8571 0.8552 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.11 0.00 2 6 0.00 -0.01 0.00 -0.05 0.01 0.00 -0.08 0.02 0.00 3 6 -0.04 -0.03 0.00 0.06 0.02 0.00 0.00 -0.03 0.00 4 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.04 -0.03 0.00 0.06 -0.02 0.00 0.00 -0.03 0.00 6 6 0.00 -0.01 0.00 -0.05 -0.01 0.00 0.08 0.02 0.00 7 1 0.40 -0.24 0.00 0.49 -0.26 0.00 -0.36 0.17 0.00 8 1 0.14 -0.10 0.00 -0.38 0.21 0.00 0.44 -0.30 0.00 9 1 -0.40 -0.24 0.00 0.49 0.26 0.00 0.36 0.17 0.00 10 1 -0.14 -0.10 0.00 -0.38 -0.21 0.00 -0.44 -0.30 0.00 11 1 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.27 0.00 12 7 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 0.01 0.02 0.00 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1374.1522 1399.1940 1504.1959 Red. masses -- 7.3399 14.3410 2.2992 Frc consts -- 8.1660 16.5420 3.0650 IR Inten -- 10.7573 279.9275 0.5972 Raman Activ -- 0.6693 144.1919 0.2189 Depolar (P) -- 0.7500 0.2471 0.7500 Depolar (U) -- 0.8571 0.3962 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.32 0.00 -0.17 0.00 0.00 0.00 0.17 0.00 2 6 0.26 -0.13 0.00 0.02 0.00 0.00 -0.08 -0.06 0.00 3 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.13 -0.03 0.00 4 6 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.17 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 -0.13 -0.03 0.00 6 6 -0.26 -0.13 0.00 0.02 0.00 0.00 0.08 -0.06 0.00 7 1 -0.36 0.19 0.00 0.07 -0.04 0.00 0.28 -0.28 0.00 8 1 -0.09 0.08 0.00 -0.08 0.06 0.00 0.10 -0.19 0.00 9 1 0.36 0.19 0.00 0.07 0.04 0.00 -0.28 -0.28 0.00 10 1 0.09 0.08 0.00 -0.08 -0.06 0.00 -0.10 -0.19 0.00 11 1 0.00 -0.27 0.00 0.01 0.00 0.00 0.00 -0.69 0.00 12 7 0.00 0.02 0.00 0.73 0.00 0.00 0.00 0.04 0.00 13 8 -0.03 -0.02 0.00 -0.27 -0.36 0.00 -0.02 -0.03 0.00 14 8 0.03 -0.02 0.00 -0.27 0.36 0.00 0.02 -0.03 0.00 28 29 30 A A A Frequencies -- 1527.6095 1625.0756 1647.7783 Red. masses -- 2.1277 9.3139 5.5637 Frc consts -- 2.9254 14.4920 8.9004 IR Inten -- 7.9522 155.7968 4.0795 Raman Activ -- 0.5799 10.9361 61.0092 Depolar (P) -- 0.4069 0.7500 0.5568 Depolar (U) -- 0.5784 0.8571 0.7153 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.19 0.00 0.15 0.00 0.00 2 6 -0.09 0.11 0.00 0.10 -0.14 0.00 -0.29 0.08 0.00 3 6 -0.09 -0.10 0.00 0.04 0.16 0.00 0.30 0.08 0.00 4 6 0.09 0.00 0.00 0.00 -0.31 0.00 -0.16 0.00 0.00 5 6 -0.09 0.10 0.00 -0.04 0.16 0.00 0.30 -0.08 0.00 6 6 -0.09 -0.11 0.00 -0.10 -0.14 0.00 -0.29 -0.08 0.00 7 1 0.45 -0.19 0.00 0.16 0.07 0.00 -0.28 0.27 0.00 8 1 0.42 -0.18 0.00 -0.19 0.04 0.00 0.24 -0.26 0.00 9 1 0.45 0.19 0.00 -0.16 0.07 0.00 -0.28 -0.27 0.00 10 1 0.42 0.18 0.00 0.19 0.04 0.00 0.24 0.26 0.00 11 1 0.11 0.00 0.00 0.00 0.46 0.00 -0.18 0.00 0.00 12 7 0.01 0.00 0.00 0.00 0.53 0.00 0.03 0.00 0.00 13 8 -0.01 -0.01 0.00 -0.12 -0.23 0.00 -0.01 -0.02 0.00 14 8 -0.01 0.01 0.00 0.12 -0.23 0.00 -0.01 0.02 0.00 31 32 33 A A A Frequencies -- 1677.0303 3196.9652 3209.3344 Red. masses -- 8.1315 1.0866 1.0909 Frc consts -- 13.4741 6.5433 6.6201 IR Inten -- 56.5588 0.7159 13.3892 Raman Activ -- 0.0197 61.0666 90.1343 Depolar (P) -- 0.7500 0.7416 0.7500 Depolar (U) -- 0.8571 0.8516 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.21 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.08 -0.18 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 4 6 0.00 0.29 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 5 6 0.08 -0.18 0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 6 6 0.08 0.21 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.26 0.00 0.00 -0.23 -0.40 0.00 0.35 0.60 0.00 8 1 0.26 0.04 0.00 -0.03 -0.05 0.00 -0.05 -0.08 0.00 9 1 0.26 0.00 0.00 -0.23 0.40 0.00 -0.35 0.60 0.00 10 1 -0.26 0.04 0.00 -0.03 0.05 0.00 0.05 -0.08 0.00 11 1 0.00 -0.35 0.00 0.74 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3218.6512 3253.6257 3253.7140 Red. masses -- 1.0959 1.0922 1.0931 Frc consts -- 6.6892 6.8122 6.8179 IR Inten -- 14.3822 0.1535 2.8690 Raman Activ -- 176.2734 14.8559 128.2510 Depolar (P) -- 0.1184 0.7445 0.1632 Depolar (U) -- 0.2117 0.8535 0.2807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 3 6 -0.02 0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.01 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 7 1 0.26 0.45 0.00 0.05 0.08 0.00 -0.06 -0.10 0.00 8 1 0.05 0.09 0.00 0.35 0.58 0.00 0.37 0.61 0.00 9 1 0.26 -0.45 0.00 -0.05 0.07 0.00 -0.06 0.10 0.00 10 1 0.05 -0.09 0.00 -0.37 0.61 0.00 0.35 -0.58 0.00 11 1 0.66 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 12 7 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 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Molecular mass: 123.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 455.852521405.616991861.46951 X 1.00000 0.00000 -0.00011 Y 0.00000 1.00000 -0.00013 Z 0.00011 0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19000 0.06162 0.04653 Rotational constants (GHZ): 3.95905 1.28395 0.96952 Zero-point vibrational energy 271942.7 (Joules/Mol) 64.99588 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.58 248.93 373.89 574.08 605.24 (Kelvin) 649.30 760.18 900.95 994.74 1001.60 1033.70 1164.84 1237.12 1241.92 1385.95 1418.95 1456.18 1469.32 1511.00 1594.96 1626.23 1718.40 1734.82 1936.61 1977.10 2013.13 2164.20 2197.89 2338.12 2370.78 2412.87 4599.71 4617.51 4630.92 4681.24 4681.36 Zero-point correction= 0.103578 (Hartree/Particle) Thermal correction to Energy= 0.110347 Thermal correction to Enthalpy= 0.111291 Thermal correction to Gibbs Free Energy= 0.071773 Sum of electronic and zero-point Energies= -436.647007 Sum of electronic and thermal Energies= -436.640238 Sum of electronic and thermal Enthalpies= -436.639293 Sum of electronic and thermal Free Energies= -436.678811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.244 25.613 83.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.336 Rotational 0.889 2.981 28.569 Vibrational 67.466 19.651 14.268 Vibration 1 0.597 1.972 4.362 Vibration 2 0.627 1.876 2.403 Vibration 3 0.668 1.746 1.663 Vibration 4 0.765 1.472 0.966 Vibration 5 0.783 1.425 0.890 Vibration 6 0.810 1.358 0.792 Vibration 7 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.969930D-33 -33.013259 -76.015839 Total V=0 0.425592D+15 14.628993 33.684502 Vib (Bot) 0.462528D-46 -46.334862 -106.689962 Vib (Bot) 1 0.327879D+01 0.515713 1.187473 Vib (Bot) 2 0.116365D+01 0.065821 0.151559 Vib (Bot) 3 0.747477D+00 -0.126402 -0.291051 Vib (Bot) 4 0.447029D+00 -0.349664 -0.805132 Vib (Bot) 5 0.417197D+00 -0.379659 -0.874198 Vib (Bot) 6 0.379596D+00 -0.420679 -0.968649 Vib (Bot) 7 0.303158D+00 -0.518332 -1.193503 Vib (V=0) 0.202951D+02 1.307391 3.010379 Vib (V=0) 1 0.381669D+01 0.581687 1.339384 Vib (V=0) 2 0.176652D+01 0.247119 0.569012 Vib (V=0) 3 0.139929D+01 0.145908 0.335965 Vib (V=0) 4 0.117070D+01 0.068445 0.157600 Vib (V=0) 5 0.115119D+01 0.061148 0.140799 Vib (V=0) 6 0.112777D+01 0.052220 0.120241 Vib (V=0) 7 0.108473D+01 0.035320 0.081327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536392D+08 7.729482 17.797791 Rotational 0.390949D+06 5.592120 12.876332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193887 -0.000344818 0.000000830 2 6 -0.000000592 0.000257227 -0.000000824 3 6 -0.000057149 -0.000072187 0.000000832 4 6 -0.000061645 -0.000106105 -0.000000451 5 6 -0.000028851 -0.000085702 -0.000000117 6 6 0.000218838 0.000132286 0.000000046 7 1 0.000024734 0.000011102 0.000000135 8 1 -0.000010287 -0.000009740 0.000000193 9 1 -0.000003759 0.000027091 -0.000000078 10 1 -0.000002602 -0.000013772 -0.000000122 11 1 0.000016169 0.000028443 0.000000064 12 7 -0.000127424 -0.000228003 -0.000002106 13 8 -0.000013375 0.000273539 0.000000822 14 8 0.000239831 0.000130638 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344818 RMS 0.000113445 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000194( 1) -0.000345( 15) 0.000001( 29) 2 C -0.000001( 2) 0.000257( 16) -0.000001( 30) 3 C -0.000057( 3) -0.000072( 17) 0.000001( 31) 4 C -0.000062( 4) -0.000106( 18) 0.000000( 32) 5 C -0.000029( 5) -0.000086( 19) 0.000000( 33) 6 C 0.000219( 6) 0.000132( 20) 0.000000( 34) 7 H 0.000025( 7) 0.000011( 21) 0.000000( 35) 8 H -0.000010( 8) -0.000010( 22) 0.000000( 36) 9 H -0.000004( 9) 0.000027( 23) 0.000000( 37) 10 H -0.000003( 10) -0.000014( 24) 0.000000( 38) 11 H 0.000016( 11) 0.000028( 25) 0.000000( 39) 12 N -0.000127( 12) -0.000228( 26) -0.000002( 40) 13 O -0.000013( 13) 0.000274( 27) 0.000001( 41) 14 O 0.000240( 14) 0.000131( 28) 0.000001( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000344818 RMS 0.000113445 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 --- 0.00165 0.00607 0.01554 0.01784 0.02298 Eigenvalues --- 0.03066 0.04689 0.05360 0.05590 0.05762 Eigenvalues --- 0.07627 0.08039 0.08064 0.10056 0.11644 Eigenvalues --- 0.14278 0.17936 0.18715 0.19270 0.24552 Eigenvalues --- 0.27121 0.31022 0.32417 0.43312 0.44405 Eigenvalues --- 0.59248 0.69740 0.85120 0.85753 1.01812 Eigenvalues --- 1.08149 1.11285 1.14570 1.27844 1.31748 Eigenvalues --- 1.50164 Angle between quadratic step and forces= 43.54 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000004 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.22611 -0.00019 0.00000 -0.00041 -0.00041 -0.22652 Y1 -0.40255 -0.00034 0.00000 -0.00073 -0.00073 -0.40328 Z1 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 X2 2.40751 0.00000 0.00000 -0.00035 -0.00035 2.40716 Y2 -0.42558 0.00026 0.00000 0.00028 0.00029 -0.42529 Z2 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 X3 3.68287 -0.00006 0.00000 -0.00026 -0.00026 3.68261 Y3 1.87823 -0.00007 0.00000 -0.00011 -0.00010 1.87813 Z3 0.00006 0.00000 0.00000 0.00001 0.00000 0.00007 X4 2.32887 -0.00006 0.00000 -0.00013 -0.00012 2.32874 Y4 4.14611 -0.00011 0.00000 -0.00022 -0.00022 4.14589 Z4 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 X5 -0.31236 -0.00003 0.00000 0.00005 0.00005 -0.31230 Y5 4.12234 -0.00009 0.00000 -0.00028 -0.00027 4.12206 Z5 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 X6 -1.61612 0.00022 0.00000 0.00042 0.00042 -1.61570 Y6 1.83449 0.00013 0.00000 -0.00015 -0.00014 1.83434 Z6 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 X7 -1.36068 0.00002 0.00000 0.00028 0.00028 -1.36040 Y7 5.88638 0.00001 0.00000 -0.00016 -0.00015 5.88623 Z7 0.00100 0.00000 0.00000 0.00000 0.00000 0.00101 X8 3.40081 -0.00001 0.00000 -0.00021 -0.00020 3.40060 Y8 -2.21478 -0.00001 0.00000 0.00032 0.00032 -2.21446 Z8 -0.00055 0.00000 0.00000 0.00000 -0.00001 -0.00056 X9 5.73478 0.00000 0.00000 -0.00028 -0.00028 5.73450 Y9 1.90088 0.00003 0.00000 0.00015 0.00016 1.90103 Z9 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 X10 -3.66088 0.00000 0.00000 0.00038 0.00038 -3.66050 Y10 1.75176 -0.00001 0.00000 -0.00001 0.00000 1.75176 Z10 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00050 X11 3.33420 0.00002 0.00000 -0.00007 -0.00007 3.33412 Y11 5.93592 0.00003 0.00000 -0.00014 -0.00014 5.93579 Z11 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 X12 -1.58965 -0.00013 0.00000 -0.00006 -0.00006 -1.58971 Y12 -2.83007 -0.00023 0.00000 -0.00012 -0.00011 -2.83018 Z12 -0.00034 0.00000 0.00000 -0.00001 0.00000 -0.00034 X13 -0.32391 -0.00001 0.00000 0.00035 0.00036 -0.32355 Y13 -4.78146 0.00027 0.00000 0.00052 0.00053 -4.78093 Z13 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 X14 -3.91467 0.00024 0.00000 0.00026 0.00027 -3.91440 Y14 -2.76452 0.00013 0.00000 0.00057 0.00057 -2.76395 Z14 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-4.339875D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H5N1O2|PCUSER|18-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Nitrobenzene||0,1|C,-0.11965200 12,-0.2130208416,-0.0000217823|C,1.2739981432,-0.2252084715,-0.0001092 163|C,1.9488893766,0.993916397,0.0000327966|C,1.2323829864,2.194026453 2,0.0002666712|C,-0.1652923506,2.1814470338,0.0003536463|C,-0.85521596 48,0.9707686352,0.0002092064|H,-0.7200409155,3.1149404095,0.0005316573 |H,1.7996300478,-1.1720102979,-0.0002931747|H,3.0347132701,1.005900745 3,-0.0000339707|H,-1.937254427,0.9269905733,0.0002719498|H,1.764380933 7,3.1411545323,0.0003774869|N,-0.8412056461,-1.4976086659,-0.000179622 8|O,-0.1714054029,-2.5302379085,-0.0004002436|O,-2.0715515595,-1.46292 30453,-0.0000978214||Version=x86-Win32-G03RevB.04|State=1-A|HF=-436.75 05845|RMSD=7.277e-009|RMSF=1.134e-004|Dipole=0.8826537,1.5713979,0.000 1982|DipoleDeriv=-0.0577374,-0.2134758,-0.0000256,-0.2134745,-0.317875 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 1 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 22:33:55 2010.