Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- N-Bromoacetamide ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90459 -0.0009 -1.29578 N 0.84821 -0.00144 0.08195 H 1.72211 -0.0011 0.59508 Br -0.69944 0.00079 1.14723 O 2.00578 -0.00129 -1.82262 C -0.40877 -0.00012 -2.04535 H -1.00554 0.88178 -1.7898 H -1.00573 -0.88225 -1.79103 H -0.18903 0.00058 -3.11327 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 0.904591 -0.000898 -1.295783 2 7 0 0.848208 -0.001442 0.081946 3 1 0 1.722107 -0.001096 0.595076 4 35 0 -0.699441 0.000786 1.147232 5 8 0 2.005783 -0.001291 -1.822617 6 6 0 -0.408775 -0.000115 -2.045346 7 1 0 -1.005539 0.881780 -1.789798 8 1 0 -1.005725 -0.882252 -1.791029 9 1 0 -0.189031 0.000577 -3.113266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378882 0.000000 3 H 2.060019 1.013410 0.000000 4 Br 2.922540 1.878845 2.483701 0.000000 5 O 1.220729 2.228753 2.434279 4.017244 0.000000 6 C 1.512209 2.470907 3.393005 3.205783 2.424809 7 H 2.161428 2.778469 3.729228 3.081557 3.138304 8 H 2.161333 2.778656 3.729745 3.083332 3.137877 9 H 2.121145 3.359352 4.171840 4.290962 2.546170 6 7 8 9 6 C 0.000000 7 H 1.095067 0.000000 8 H 1.095076 1.764033 0.000000 9 H 1.090293 1.787393 1.787369 0.000000 Stoichiometry C2H4BrNO Framework group C1[X(C2H4BrNO)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575786 -0.119322 0.000045 2 7 0 -0.361088 -0.771874 0.000836 3 1 0 -0.364067 -1.785279 -0.000071 4 35 0 1.343512 0.018313 -0.000105 5 8 0 -2.589674 -0.799182 -0.000443 6 6 0 -1.552705 1.392711 0.000108 7 1 0 -1.028601 1.776876 -0.881314 8 1 0 -1.030447 1.776689 0.882718 9 1 0 -2.583836 1.746982 -0.000903 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0372405 1.5843292 1.3593798 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.977804023465 -0.225485331182 0.000085261576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.977804023465 -0.225485331182 0.000085261576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.977804023465 -0.225485331182 0.000085261576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.977804023465 -0.225485331182 0.000085261576 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.682357547102 -1.458630666589 0.001579582009 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 N2 Shell 6 SP 3 bf 17 - 20 -0.682357547102 -1.458630666589 0.001579582009 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 N2 Shell 7 SP 1 bf 21 - 24 -0.682357547102 -1.458630666589 0.001579582009 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.682357547102 -1.458630666589 0.001579582009 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.687987706725 -3.373689043582 -0.000134944276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.687987706725 -3.373689043582 -0.000134944276 0.1612777588D+00 0.1000000000D+01 Atom Br4 Shell 11 S 8 bf 33 - 33 2.538869053338 0.034607148579 -0.000197487369 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br4 Shell 12 S 2 bf 34 - 34 2.538869053338 0.034607148579 -0.000197487369 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br4 Shell 13 S 1 bf 35 - 35 2.538869053338 0.034607148579 -0.000197487369 0.4771000000D+01 0.1000000000D+01 Atom Br4 Shell 14 S 1 bf 36 - 36 2.538869053338 0.034607148579 -0.000197487369 0.2077000000D+01 0.1000000000D+01 Atom Br4 Shell 15 S 1 bf 37 - 37 2.538869053338 0.034607148579 -0.000197487369 0.4211000000D+00 0.1000000000D+01 Atom Br4 Shell 16 S 1 bf 38 - 38 2.538869053338 0.034607148579 -0.000197487369 0.1610000000D+00 0.1000000000D+01 Atom Br4 Shell 17 P 6 bf 39 - 41 2.538869053338 0.034607148579 -0.000197487369 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br4 Shell 18 P 3 bf 42 - 44 2.538869053338 0.034607148579 -0.000197487369 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br4 Shell 19 P 1 bf 45 - 47 2.538869053338 0.034607148579 -0.000197487369 0.4650000000D+00 0.1000000000D+01 Atom Br4 Shell 20 P 1 bf 48 - 50 2.538869053338 0.034607148579 -0.000197487369 0.1427000000D+00 0.1000000000D+01 Atom Br4 Shell 21 D 5 bf 51 - 56 2.538869053338 0.034607148579 -0.000197487369 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br4 Shell 22 D 1 bf 57 - 62 2.538869053338 0.034607148579 -0.000197487369 0.3380000000D+00 0.1000000000D+01 Atom O5 Shell 23 S 6 bf 63 - 63 -4.893774279463 -1.510234306764 -0.000836940934 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 O5 Shell 24 SP 3 bf 64 - 67 -4.893774279463 -1.510234306764 -0.000836940934 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 O5 Shell 25 SP 1 bf 68 - 71 -4.893774279463 -1.510234306764 -0.000836940934 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 26 D 1 bf 72 - 77 -4.893774279463 -1.510234306764 -0.000836940934 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 27 S 6 bf 78 - 78 -2.934188066589 2.631843003859 0.000204695217 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 28 SP 3 bf 79 - 82 -2.934188066589 2.631843003859 0.000204695217 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 29 SP 1 bf 83 - 86 -2.934188066589 2.631843003859 0.000204695217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 30 D 1 bf 87 - 92 -2.934188066589 2.631843003859 0.000204695217 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 31 S 3 bf 93 - 93 -1.943774596368 3.357808497313 -1.665441946688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 32 S 1 bf 94 - 94 -1.943774596368 3.357808497313 -1.665441946688 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 33 S 3 bf 95 - 95 -1.947262227142 3.357455606754 1.668094873794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 34 S 1 bf 96 - 96 -1.947262227142 3.357455606754 1.668094873794 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 35 S 3 bf 97 - 97 -4.882742730842 3.301317823441 -0.001707212264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 36 S 1 bf 98 - 98 -4.882742730842 3.301317823441 -0.001707212264 0.1612777588D+00 0.1000000000D+01 There are 98 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2780.27679072 A.U. after 16 cycles Convg = 0.2896D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 21 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95050 -61.91161 -56.43394 -56.42853 -56.42829 Alpha occ. eigenvalues -- -19.13120 -14.40225 -10.30763 -10.19925 -8.62269 Alpha occ. eigenvalues -- -6.57984 -6.56236 -6.56169 -2.69476 -2.69005 Alpha occ. eigenvalues -- -2.68950 -2.67558 -2.67558 -1.05004 -0.93008 Alpha occ. eigenvalues -- -0.77226 -0.74770 -0.59816 -0.49333 -0.48412 Alpha occ. eigenvalues -- -0.45904 -0.41382 -0.40669 -0.38629 -0.33991 Alpha occ. eigenvalues -- -0.31703 -0.26641 -0.25363 Alpha virt. eigenvalues -- -0.06724 0.01455 0.09231 0.11325 0.15396 Alpha virt. eigenvalues -- 0.16661 0.21294 0.25114 0.30058 0.33260 Alpha virt. eigenvalues -- 0.41642 0.43075 0.43567 0.44173 0.44832 Alpha virt. eigenvalues -- 0.48057 0.48533 0.55529 0.57006 0.61178 Alpha virt. eigenvalues -- 0.63327 0.66182 0.71400 0.76216 0.81615 Alpha virt. eigenvalues -- 0.81635 0.86294 0.86557 0.88706 0.89974 Alpha virt. eigenvalues -- 0.96573 0.97820 1.02165 1.07318 1.23787 Alpha virt. eigenvalues -- 1.35275 1.37287 1.40229 1.42187 1.53945 Alpha virt. eigenvalues -- 1.61411 1.71655 1.75449 1.78382 1.80779 Alpha virt. eigenvalues -- 1.89083 1.95550 2.02220 2.10586 2.14864 Alpha virt. eigenvalues -- 2.15979 2.24657 2.39774 2.42686 2.58264 Alpha virt. eigenvalues -- 2.60572 2.77332 2.95811 3.02013 3.77937 Alpha virt. eigenvalues -- 3.97840 4.16424 4.44342 8.56547 72.70896 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.95050 -61.91161 -56.43394 -56.42853 -56.42829 1 1 C 1S 0.00000 -0.00004 -0.00035 0.00002 0.00000 2 2S -0.00009 -0.00080 -0.00126 0.00001 0.00000 3 2PX 0.00003 0.00029 -0.00007 0.00007 0.00000 4 2PY -0.00005 -0.00045 -0.00051 -0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 6 3S 0.00043 0.00365 0.00168 0.00127 0.00001 7 3PX 0.00032 0.00284 0.00799 -0.00018 0.00001 8 3PY 0.00013 0.00119 0.01187 0.00165 0.00000 9 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00026 10 4XX 0.00014 0.00118 -0.00070 -0.00007 0.00000 11 4YY 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0.00000 -0.00044 -0.00401 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 -0.00001 0.00001 80 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 81 2PY 0.00000 0.00000 0.00000 -0.00005 0.00001 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 0.00001 -0.00050 0.00081 84 3PX 0.00000 0.00000 0.00004 -0.00047 0.00007 85 3PY 0.00000 0.00000 -0.00002 -0.00036 0.00001 86 3PZ -0.00004 0.00004 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00003 0.00003 0.00000 0.00004 -0.00002 95 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00003 0.00003 0.00000 0.00004 -0.00002 97 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00018 0.00000 66 67 68 69 70 66 2PY 0.73652 67 2PZ 0.00000 0.61231 68 3S 0.00000 0.00000 0.73805 69 3PX 0.00000 0.00000 0.00000 0.22836 70 3PY 0.23295 0.00000 0.00000 0.00000 0.29765 71 3PZ 0.00000 0.20546 0.00000 0.00000 0.00000 72 4XX 0.00000 0.00000 -0.01371 0.00000 0.00000 73 4YY 0.00000 0.00000 -0.01056 0.00000 0.00000 74 4ZZ 0.00000 0.00000 -0.00475 0.00000 0.00000 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00010 79 2S -0.00008 0.00000 0.00000 0.00040 -0.00255 80 2PX -0.00006 0.00000 -0.00052 0.00002 -0.00135 81 2PY -0.00037 0.00000 -0.00032 0.00092 -0.00678 82 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 83 3S -0.00743 0.00000 0.00260 0.00529 -0.03310 84 3PX -0.00107 0.00000 -0.00258 -0.00047 -0.00432 85 3PY -0.00836 0.00000 0.00440 0.00244 -0.02441 86 3PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 -0.00001 0.00006 88 4YY 0.00001 0.00000 0.00000 0.00004 0.00010 89 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00007 90 4XY 0.00002 0.00000 -0.00001 0.00001 0.00031 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00006 94 2S 0.00026 -0.00010 0.00009 -0.00025 0.00206 95 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00006 96 2S 0.00026 -0.00010 0.00009 -0.00025 0.00206 97 9 H 1S -0.00001 0.00000 -0.00010 0.00000 -0.00069 98 2S 0.00044 0.00000 0.00109 -0.00001 0.00256 71 72 73 74 75 71 3PZ 0.27631 72 4XX 0.00000 0.00267 73 4YY 0.00000 -0.00013 0.00160 74 4ZZ 0.00000 -0.00004 0.00011 0.00033 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00138 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 -0.00002 0.00002 0.00000 0.00001 82 2PZ -0.00053 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00005 -0.00054 -0.00002 -0.00021 84 3PX 0.00000 0.00009 -0.00005 -0.00004 0.00000 85 3PY 0.00000 -0.00025 -0.00029 -0.00003 -0.00017 86 3PZ -0.00111 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00011 0.00000 0.00000 0.00000 0.00000 93 7 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 94 2S -0.00077 0.00000 0.00001 0.00000 0.00001 95 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 96 2S -0.00078 0.00000 0.00001 0.00000 0.00001 97 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00006 0.00003 0.00000 0.00000 76 77 78 79 80 76 4XZ 0.00156 77 4YZ 0.00000 0.00066 78 6 C 1S 0.00000 0.00000 2.05104 79 2S 0.00000 0.00000 -0.01150 0.29827 80 2PX 0.00000 0.00000 0.00000 0.00000 0.42192 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 -0.03594 0.24514 0.00000 84 3PX 0.00000 0.00000 0.00000 0.00000 0.11496 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00153 0.00093 0.00000 88 4YY 0.00000 0.00000 -0.00129 -0.00358 0.00000 89 4ZZ 0.00000 0.00000 -0.00151 0.00055 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 -0.00170 0.02759 0.02249 94 2S -0.00001 -0.00001 -0.00049 0.00986 0.01263 95 8 H 1S 0.00000 0.00000 -0.00170 0.02759 0.02233 96 2S -0.00001 -0.00001 -0.00049 0.00987 0.01254 97 9 H 1S 0.00000 0.00000 -0.00179 0.02917 0.08899 98 2S 0.00000 0.00000 -0.00054 0.01080 0.04778 81 82 83 84 85 81 2PY 0.38252 82 2PZ 0.00000 0.40750 83 3S 0.00000 0.00000 0.39733 84 3PX 0.00000 0.00000 0.00000 0.09996 85 3PY 0.11205 0.00000 0.00000 0.00000 0.11416 86 3PZ 0.00000 0.11123 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00044 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00218 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00025 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.01185 0.06301 0.03180 0.01531 0.00844 94 2S 0.00706 0.03704 -0.00258 0.01389 0.00835 95 8 H 1S 0.01183 0.06318 0.03180 0.01521 0.00843 96 2S 0.00705 0.03713 -0.00256 0.01380 0.00835 97 9 H 1S 0.01011 0.00000 0.03882 0.05872 0.00700 98 2S 0.00697 0.00000 0.00155 0.04682 0.00798 86 87 88 89 90 86 3PZ 0.09411 87 4XX 0.00000 0.00126 88 4YY 0.00000 -0.00016 0.00128 89 4ZZ 0.00000 -0.00003 -0.00013 0.00112 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00060 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.04241 -0.00025 -0.00087 0.00268 0.00044 94 2S 0.03862 -0.00044 -0.00129 0.00237 0.00009 95 8 H 1S 0.04252 -0.00026 -0.00087 0.00270 0.00043 96 2S 0.03873 -0.00045 -0.00129 0.00238 0.00009 97 9 H 1S 0.00000 0.00563 -0.00085 -0.00078 0.00141 98 2S 0.00000 0.00440 -0.00147 -0.00178 0.00026 91 92 93 94 95 91 4XZ 0.00102 92 4YZ 0.00000 0.00055 93 7 H 1S 0.00240 0.00104 0.20923 94 2S 0.00048 0.00022 0.09761 0.11972 95 8 H 1S 0.00238 0.00104 -0.00034 -0.00576 0.20922 96 2S 0.00048 0.00022 -0.00575 -0.01519 0.09761 97 9 H 1S 0.00000 0.00000 -0.00039 -0.00539 -0.00039 98 2S 0.00000 0.00000 -0.00474 -0.01046 -0.00473 96 97 98 96 2S 0.11970 97 9 H 1S -0.00539 0.20964 98 2S -0.01046 0.09292 0.11272 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.73508 3 2PX 0.69605 4 2PY 0.75285 5 2PZ 0.50542 6 3S 0.28025 7 3PX 0.00576 8 3PY 0.09431 9 3PZ 0.27436 10 4XX 0.01766 11 4YY 0.01155 12 4ZZ -0.02933 13 4XY 0.03173 14 4XZ 0.02372 15 4YZ 0.00888 16 2 N 1S 1.99174 17 2S 0.78327 18 2PX 0.67627 19 2PY 0.78712 20 2PZ 1.01993 21 3S 0.84468 22 3PX 0.34703 23 3PY 0.40600 24 3PZ 0.71976 25 4XX 0.01317 26 4YY 0.02154 27 4ZZ -0.02539 28 4XY 0.00701 29 4XZ 0.00518 30 4YZ 0.00073 31 3 H 1S 0.49453 32 2S 0.14303 33 4 Br 1S 2.00258 34 2S 2.18276 35 3S 0.74445 36 4S 1.67189 37 5S 1.21131 38 6S 0.78793 39 7PX 1.99634 40 7PY 1.99726 41 7PZ 1.99753 42 8PX 1.99077 43 8PY 1.99368 44 8PZ 1.99449 45 9PX 0.70182 46 9PY 0.99824 47 9PZ 1.07969 48 10PX 0.41828 49 10PY 0.80603 50 10PZ 0.91418 51 11XX 1.05562 52 11YY 1.05510 53 11ZZ 1.05522 54 11XY 1.99078 55 11XZ 1.99102 56 11YZ 1.99113 57 12XX 0.10294 58 12YY 0.06199 59 12ZZ 0.05061 60 12XY 0.02600 61 12XZ 0.02918 62 12YZ 0.01333 63 5 O 1S 1.99251 64 2S 0.90686 65 2PX 0.95009 66 2PY 1.04625 67 2PZ 0.87421 68 3S 1.03792 69 3PX 0.50851 70 3PY 0.58524 71 3PZ 0.57556 72 4XX -0.00370 73 4YY -0.01026 74 4ZZ -0.01024 75 4XY 0.00831 76 4XZ 0.00720 77 4YZ 0.00310 78 6 C 1S 1.99187 79 2S 0.67699 80 2PX 0.74396 81 2PY 0.68761 82 2PZ 0.72424 83 3S 0.65254 84 3PX 0.37554 85 3PY 0.29169 86 3PZ 0.36849 87 4XX 0.00707 88 4YY -0.00156 89 4ZZ 0.00566 90 4XY 0.00470 91 4XZ 0.00681 92 4YZ 0.00452 93 7 H 1S 0.51929 94 2S 0.29564 95 8 H 1S 0.51928 96 2S 0.29563 97 9 H 1S 0.52158 98 2S 0.28888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303804 0.230788 -0.008853 -0.024119 0.615838 0.340468 2 N 0.230788 7.183669 0.272448 0.128380 -0.095974 -0.128580 3 H -0.008853 0.272448 0.379716 -0.023924 0.010713 0.008001 4 Br -0.024119 0.128380 -0.023924 34.817608 0.003098 0.008636 5 O 0.615838 -0.095974 0.010713 0.003098 8.012342 -0.080567 6 C 0.340468 -0.128580 0.008001 0.008636 -0.080567 5.328056 7 H -0.017028 0.001167 -0.000198 0.001044 0.001356 0.352443 8 H -0.017057 0.001178 -0.000197 0.001025 0.001351 0.352481 9 H -0.023594 0.004970 -0.000148 0.000394 0.003410 0.359193 7 8 9 1 C -0.017028 -0.017057 -0.023594 2 N 0.001167 0.001178 0.004970 3 H -0.000198 -0.000197 -0.000148 4 Br 0.001044 0.001025 0.000394 5 O 0.001356 0.001351 0.003410 6 C 0.352443 0.352481 0.359193 7 H 0.524169 -0.027039 -0.020980 8 H -0.027039 0.524147 -0.020975 9 H -0.020980 -0.020975 0.508191 Mulliken atomic charges: 1 1 C 0.599753 2 N -0.598046 3 H 0.362443 4 Br 0.087858 5 O -0.471568 6 C -0.540130 7 H 0.185065 8 H 0.185087 9 H 0.189540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599753 2 N -0.235603 3 H 0.000000 4 Br 0.087858 5 O -0.471568 6 C 0.019561 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050094 2 N -0.377993 3 H 0.175772 4 Br -0.053839 5 O -0.814828 6 C -0.064052 7 H 0.027381 8 H 0.027361 9 H 0.030104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050094 2 N -0.202220 3 H 0.000000 4 Br -0.053839 5 O -0.814828 6 C 0.020793 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 778.0427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1258 Y= 1.0094 Z= -0.0009 Tot= 2.3533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4722 YY= -37.9684 ZZ= -41.8900 XY= -4.1033 XZ= -0.0029 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6953 YY= 4.8084 ZZ= 0.8869 XY= -4.1033 XZ= -0.0029 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4773 YYY= -9.1183 ZZZ= -0.0038 XYY= 11.5801 XXY= 15.0400 XXZ= 0.0013 XZZ= 9.7044 YZZ= -0.0216 YYZ= -0.0032 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.7928 YYYY= -176.7311 ZZZZ= -47.8150 XXXY= -22.6412 XXXZ= -0.0193 YYYX= 5.2209 YYYZ= 0.0034 ZZZX= -0.0034 ZZZY= 0.0075 XXYY= -142.3849 XXZZ= -115.6454 YYZZ= -38.9435 XXYZ= -0.0103 YYXZ= -0.0020 ZZXY= 2.6068 N-N= 3.151068938074D+02 E-N=-7.250166732442D+03 KE= 2.762674034408D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.95050 583.62820 2 (A)--O -61.91161 119.61293 3 (A)--O -56.43394 117.11412 4 (A)--O -56.42853 117.14511 5 (A)--O -56.42829 117.14984 6 (A)--O -19.13120 29.02741 7 (A)--O -14.40225 21.95827 8 (A)--O -10.30763 15.88627 9 (A)--O -10.19925 15.88064 10 (A)--O -8.62269 27.62605 11 (A)--O -6.57984 26.12408 12 (A)--O -6.56236 26.14993 13 (A)--O -6.56169 26.15296 14 (A)--O -2.69476 21.38806 15 (A)--O -2.69005 21.39776 16 (A)--O -2.68950 21.40053 17 (A)--O -2.67558 21.40702 18 (A)--O -2.67558 21.40730 19 (A)--O -1.05004 2.50206 20 (A)--O -0.93008 2.38665 21 (A)--O -0.77226 3.31481 22 (A)--O -0.74770 1.66736 23 (A)--O -0.59816 1.65845 24 (A)--O -0.49333 2.15225 25 (A)--O -0.48412 1.78829 26 (A)--O -0.45904 1.14484 27 (A)--O -0.41382 1.60045 28 (A)--O -0.40669 1.79759 29 (A)--O -0.38629 1.43687 30 (A)--O -0.33991 2.17786 31 (A)--O -0.31703 2.50944 32 (A)--O -0.26641 2.40474 33 (A)--O -0.25363 2.33884 34 (A)--V -0.06724 2.88087 35 (A)--V 0.01455 1.99158 36 (A)--V 0.09231 1.20925 37 (A)--V 0.11325 1.03757 38 (A)--V 0.15396 1.00134 39 (A)--V 0.16661 1.06055 40 (A)--V 0.21294 1.97174 41 (A)--V 0.25114 1.53822 42 (A)--V 0.30058 1.72709 43 (A)--V 0.33260 2.06386 44 (A)--V 0.41642 2.17142 45 (A)--V 0.43075 2.42806 46 (A)--V 0.43567 2.24189 47 (A)--V 0.44173 2.69318 48 (A)--V 0.44832 2.13900 49 (A)--V 0.48057 3.14938 50 (A)--V 0.48533 2.94852 51 (A)--V 0.55529 2.24409 52 (A)--V 0.57006 2.39259 53 (A)--V 0.61178 2.34424 54 (A)--V 0.63327 1.99309 55 (A)--V 0.66182 3.26999 56 (A)--V 0.71400 2.50077 57 (A)--V 0.76216 2.78819 58 (A)--V 0.81615 2.64273 59 (A)--V 0.81635 2.63567 60 (A)--V 0.86294 2.87534 61 (A)--V 0.86557 2.60606 62 (A)--V 0.88706 2.59095 63 (A)--V 0.89974 2.51842 64 (A)--V 0.96573 2.75731 65 (A)--V 0.97820 2.61369 66 (A)--V 1.02165 3.38472 67 (A)--V 1.07318 3.02893 68 (A)--V 1.23787 2.44328 69 (A)--V 1.35275 2.79282 70 (A)--V 1.37287 2.57474 71 (A)--V 1.40229 2.59555 72 (A)--V 1.42187 2.96808 73 (A)--V 1.53945 6.36780 74 (A)--V 1.61411 2.78721 75 (A)--V 1.71655 2.94539 76 (A)--V 1.75449 3.19611 77 (A)--V 1.78382 3.24749 78 (A)--V 1.80779 2.86115 79 (A)--V 1.89083 3.13747 80 (A)--V 1.95550 3.21549 81 (A)--V 2.02220 3.41793 82 (A)--V 2.10586 3.86764 83 (A)--V 2.14864 3.70557 84 (A)--V 2.15979 3.50667 85 (A)--V 2.24657 3.66796 86 (A)--V 2.39774 3.97086 87 (A)--V 2.42686 3.74794 88 (A)--V 2.58264 4.49632 89 (A)--V 2.60572 3.85174 90 (A)--V 2.77332 4.70257 91 (A)--V 2.95811 5.06887 92 (A)--V 3.02013 4.70872 93 (A)--V 3.77937 10.01712 94 (A)--V 3.97840 10.43507 95 (A)--V 4.16424 10.44007 96 (A)--V 4.44342 10.47456 97 (A)--V 8.56547 33.24787 98 (A)--V 72.70896 335.70174 Total kinetic energy from orbitals= 2.762674034408D+03 Exact polarizability: 71.091 3.236 43.326 0.004 0.002 29.391 Approx polarizability: 121.684 16.055 63.371 0.013 0.001 43.754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134146 0.000018916 -0.000154980 2 7 0.000033886 -0.000020057 0.000080529 3 1 -0.000056974 0.000005913 0.000035295 4 35 0.000052124 0.000003670 -0.000056979 5 8 0.000005189 -0.000002541 0.000050409 6 6 0.000119478 -0.000007563 0.000093147 7 1 -0.000005331 0.000002948 -0.000023322 8 1 -0.000009514 -0.000000322 -0.000022483 9 1 -0.000004711 -0.000000964 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154980 RMS 0.000056991 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000134( 1) 0.000019( 10) -0.000155( 19) 2 N 0.000034( 2) -0.000020( 11) 0.000081( 20) 3 H -0.000057( 3) 0.000006( 12) 0.000035( 21) 4 Br 0.000052( 4) 0.000004( 13) -0.000057( 22) 5 O 0.000005( 5) -0.000003( 14) 0.000050( 23) 6 C 0.000119( 6) -0.000008( 15) 0.000093( 24) 7 H -0.000005( 7) 0.000003( 16) -0.000023( 25) 8 H -0.000010( 8) 0.000000( 17) -0.000022( 26) 9 H -0.000005( 9) -0.000001( 18) -0.000002( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000154980 RMS 0.000056991 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27533747 A.U. after 10 cycles Convg = 0.5051D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670239D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Inv2: IOpt= 1 Iter= 1 AM= 7.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95164 -61.91277 -56.43505 -56.42971 -56.42946 Alpha occ. eigenvalues -- -19.12810 -14.40096 -10.30435 -10.19501 -8.62385 Alpha occ. eigenvalues -- -6.58085 -6.56360 -6.56293 -2.69580 -2.69115 Alpha occ. eigenvalues -- -2.69060 -2.67687 -2.67686 -1.04666 -0.92883 Alpha occ. eigenvalues -- -0.77223 -0.74438 -0.59604 -0.49264 -0.48046 Alpha occ. eigenvalues -- -0.45565 -0.40996 -0.40246 -0.38356 -0.33908 Alpha occ. eigenvalues -- -0.31849 -0.26275 -0.25288 Alpha virt. eigenvalues -- -0.06815 0.01791 0.09398 0.11635 0.16005 Alpha virt. eigenvalues -- 0.16970 0.21629 0.24988 0.30339 0.33512 Alpha virt. eigenvalues -- 0.41709 0.42939 0.43389 0.43990 0.44681 Alpha virt. eigenvalues -- 0.47888 0.48472 0.55810 0.57376 0.61455 Alpha virt. eigenvalues -- 0.63731 0.66524 0.71589 0.76400 0.81797 Alpha virt. eigenvalues -- 0.81983 0.86541 0.86899 0.89030 0.90495 Alpha virt. eigenvalues -- 0.96988 0.97927 1.02667 1.07819 1.24025 Alpha virt. eigenvalues -- 1.35524 1.37568 1.40602 1.42500 1.53763 Alpha virt. eigenvalues -- 1.61846 1.71819 1.75801 1.78724 1.81177 Alpha virt. eigenvalues -- 1.89509 1.95916 2.02528 2.10799 2.15059 Alpha virt. eigenvalues -- 2.16337 2.25062 2.40121 2.43020 2.58508 Alpha virt. eigenvalues -- 2.60961 2.77628 2.96275 3.02355 3.78076 Alpha virt. eigenvalues -- 3.98280 4.16819 4.44708 8.56408 72.70736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306228 0.224676 -0.007798 -0.022799 0.615318 0.340989 2 N 0.224676 7.194450 0.270900 0.124191 -0.094880 -0.129467 3 H -0.007798 0.270900 0.379895 -0.023666 0.010946 0.008028 4 Br -0.022799 0.124191 -0.023666 34.835087 0.003146 0.008664 5 O 0.615318 -0.094880 0.010946 0.003146 8.001140 -0.079979 6 C 0.340989 -0.129467 0.008028 0.008664 -0.079979 5.327671 7 H -0.017288 0.001298 -0.000203 0.000888 0.001336 0.351858 8 H -0.017318 0.001308 -0.000202 0.000870 0.001331 0.351898 9 H -0.023190 0.004861 -0.000147 0.000357 0.003304 0.360940 7 8 9 1 C -0.017288 -0.017318 -0.023190 2 N 0.001298 0.001308 0.004861 3 H -0.000203 -0.000202 -0.000147 4 Br 0.000888 0.000870 0.000357 5 O 0.001336 0.001331 0.003304 6 C 0.351858 0.351898 0.360940 7 H 0.528142 -0.027764 -0.020534 8 H -0.027764 0.528102 -0.020528 9 H -0.020534 -0.020528 0.496597 Mulliken atomic charges: 1 1 C 0.601183 2 N -0.597337 3 H 0.362246 4 Br 0.073262 5 O -0.461662 6 C -0.540603 7 H 0.182267 8 H 0.182302 9 H 0.198340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601183 2 N -0.235091 3 H 0.000000 4 Br 0.073262 5 O -0.461662 6 C 0.022307 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.042869 2 N -0.362806 3 H 0.175906 4 Br -0.080600 5 O -0.799350 6 C -0.064006 7 H 0.025436 8 H 0.025427 9 H 0.037123 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.042869 2 N -0.186900 3 H 0.000000 4 Br -0.080600 5 O -0.799350 6 C 0.023981 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 777.8018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7832 Y= 0.9936 Z= -0.0009 Tot= 2.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1541 YY= -37.9320 ZZ= -41.9204 XY= -4.1016 XZ= -0.0028 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4853 YY= 4.7369 ZZ= 0.7484 XY= -4.1016 XZ= -0.0028 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.8269 YYY= -9.0732 ZZZ= -0.0039 XYY= 11.1326 XXY= 15.0448 XXZ= 0.0011 XZZ= 9.5510 YZZ= -0.0443 YYZ= -0.0032 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.6178 YYYY= -176.5437 ZZZZ= -47.9078 XXXY= -22.7814 XXXZ= -0.0180 YYYX= 4.9386 YYYZ= 0.0035 ZZZX= -0.0032 ZZZY= 0.0076 XXYY= -141.4742 XXZZ= -115.5950 YYZZ= -38.9945 XXYZ= -0.0104 YYXZ= -0.0017 ZZXY= 2.6225 N-N= 3.151068938074D+02 E-N=-7.250220952838D+03 KE= 2.762674067821D+03 Exact polarizability: 71.577 3.363 43.351 0.004 0.002 29.427 Approx polarizability: 123.570 16.587 63.494 0.013 0.001 43.825 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003553013 0.001303421 -0.000021378 2 7 0.000588212 -0.001617257 0.000023148 3 1 0.000065928 -0.000080151 -0.000006695 4 35 0.000449842 0.000141662 -0.000004711 5 8 0.002647942 0.000425508 0.000003757 6 6 -0.000058339 -0.000161137 0.000007565 7 1 -0.000114432 0.000005714 -0.000117020 8 1 -0.000112033 0.000008733 0.000114166 9 1 0.000085892 -0.000026492 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553013 RMS 0.000958418 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27849785 A.U. after 10 cycles Convg = 0.5221D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670208D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.94936 -61.91045 -56.43283 -56.42735 -56.42710 Alpha occ. eigenvalues -- -19.13439 -14.40357 -10.31093 -10.20352 -8.62152 Alpha occ. eigenvalues -- -6.57881 -6.56111 -6.56044 -2.69370 -2.68893 Alpha occ. eigenvalues -- -2.68838 -2.67428 -2.67428 -1.05348 -0.93135 Alpha occ. eigenvalues -- -0.77247 -0.75086 -0.60031 -0.49419 -0.48775 Alpha occ. eigenvalues -- -0.46249 -0.41776 -0.41082 -0.38913 -0.34073 Alpha occ. eigenvalues -- -0.31560 -0.27008 -0.25430 Alpha virt. eigenvalues -- -0.06632 0.01117 0.09046 0.11014 0.14790 Alpha virt. eigenvalues -- 0.16350 0.20955 0.25233 0.29773 0.33013 Alpha virt. eigenvalues -- 0.41563 0.43219 0.43739 0.44369 0.44981 Alpha virt. eigenvalues -- 0.48230 0.48586 0.55262 0.56634 0.60900 Alpha virt. eigenvalues -- 0.62922 0.65836 0.71195 0.76050 0.81271 Alpha virt. eigenvalues -- 0.81439 0.86021 0.86215 0.88406 0.89451 Alpha virt. eigenvalues -- 0.96162 0.97717 1.01661 1.06812 1.23549 Alpha virt. eigenvalues -- 1.35023 1.37002 1.39855 1.41874 1.54128 Alpha virt. eigenvalues -- 1.60973 1.71488 1.75094 1.78037 1.80378 Alpha virt. eigenvalues -- 1.88654 1.95180 2.01907 2.10371 2.14670 Alpha virt. eigenvalues -- 2.15620 2.24251 2.39425 2.42351 2.58018 Alpha virt. eigenvalues -- 2.60180 2.77033 2.95343 3.01667 3.77797 Alpha virt. eigenvalues -- 3.97396 4.16027 4.43974 8.56687 72.71056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301651 0.236862 -0.009909 -0.025421 0.616146 0.339965 2 N 0.236862 7.173185 0.273930 0.132212 -0.097031 -0.127660 3 H -0.009909 0.273930 0.379576 -0.024150 0.010482 0.007976 4 Br -0.025421 0.132212 -0.024150 34.800553 0.003052 0.008634 5 O 0.616146 -0.097031 0.010482 0.003052 8.023625 -0.081148 6 C 0.339965 -0.127660 0.007976 0.008634 -0.081148 5.328508 7 H -0.016775 0.001038 -0.000193 0.001203 0.001376 0.353024 8 H -0.016805 0.001048 -0.000192 0.001182 0.001371 0.353059 9 H -0.024008 0.005082 -0.000149 0.000432 0.003515 0.357239 7 8 9 1 C -0.016775 -0.016805 -0.024008 2 N 0.001038 0.001048 0.005082 3 H -0.000193 -0.000192 -0.000149 4 Br 0.001203 0.001182 0.000432 5 O 0.001376 0.001371 0.003515 6 C 0.353024 0.353059 0.357239 7 H 0.520198 -0.026323 -0.021427 8 H -0.026323 0.520194 -0.021423 9 H -0.021427 -0.021423 0.520083 Mulliken atomic charges: 1 1 C 0.598294 2 N -0.598666 3 H 0.362630 4 Br 0.102303 5 O -0.481388 6 C -0.539596 7 H 0.187879 8 H 0.187888 9 H 0.180656 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.598294 2 N -0.236036 3 H 0.000000 4 Br 0.102303 5 O -0.481388 6 C 0.016827 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.056591 2 N -0.392026 3 H 0.175720 4 Br -0.027968 5 O -0.830043 6 C -0.063889 7 H 0.029333 8 H 0.029302 9 H 0.022979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.056591 2 N -0.216306 3 H 0.000000 4 Br -0.027968 5 O -0.830043 6 C 0.017726 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 778.2850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4662 Y= 1.0247 Z= -0.0009 Tot= 2.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7914 YY= -38.0052 ZZ= -41.8599 XY= -4.1038 XZ= -0.0031 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9059 YY= 4.8803 ZZ= 1.0256 XY= -4.1038 XZ= -0.0031 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.1133 YYY= -9.1644 ZZZ= -0.0038 XYY= 12.0275 XXY= 15.0294 XXZ= 0.0016 XZZ= 9.8575 YZZ= 0.0010 YYZ= -0.0032 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -697.9871 YYYY= -176.9224 ZZZZ= -47.7230 XXXY= -22.4869 XXXZ= -0.0206 YYYX= 5.5079 YYYZ= 0.0034 ZZZX= -0.0035 ZZZY= 0.0075 XXYY= -143.3036 XXZZ= -115.6988 YYZZ= -38.8929 XXYZ= -0.0101 YYXZ= -0.0022 ZZXY= 2.5912 N-N= 3.151068938074D+02 E-N=-7.250112421865D+03 KE= 2.762674047894D+03 Exact polarizability: 70.660 3.112 43.300 0.004 0.001 29.347 Approx polarizability: 120.018 15.539 63.255 0.013 0.001 43.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003458847 -0.000883400 -0.000016292 2 7 -0.000564460 0.001466940 0.000016943 3 1 0.000050767 0.000128977 -0.000005041 4 35 -0.000494899 -0.000146442 -0.000002745 5 8 -0.002620260 -0.000521862 0.000001333 6 6 0.000110094 -0.000146083 0.000007455 7 1 0.000083355 0.000027367 0.000109512 8 1 0.000086626 0.000030702 -0.000111919 9 1 -0.000110070 0.000043802 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458847 RMS 0.000917465 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27611754 A.U. after 10 cycles Convg = 0.4628D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670226D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Inv2: IOpt= 1 Iter= 1 AM= 7.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 47.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95026 -61.91138 -56.43369 -56.42830 -56.42806 Alpha occ. eigenvalues -- -19.13077 -14.40131 -10.30771 -10.20295 -8.62246 Alpha occ. eigenvalues -- -6.57957 -6.56215 -6.56148 -2.69450 -2.68980 Alpha occ. eigenvalues -- -2.68925 -2.67538 -2.67538 -1.04952 -0.92929 Alpha occ. eigenvalues -- -0.77238 -0.74986 -0.59805 -0.49329 -0.48503 Alpha occ. eigenvalues -- -0.46083 -0.41601 -0.40776 -0.38770 -0.33957 Alpha occ. eigenvalues -- -0.31687 -0.26609 -0.25293 Alpha virt. eigenvalues -- -0.06688 0.01419 0.09460 0.11011 0.15014 Alpha virt. eigenvalues -- 0.16228 0.21041 0.25106 0.30024 0.33203 Alpha virt. eigenvalues -- 0.41600 0.43024 0.43570 0.44151 0.44814 Alpha virt. eigenvalues -- 0.48059 0.48524 0.55382 0.56753 0.61134 Alpha virt. eigenvalues -- 0.63183 0.66225 0.71200 0.76155 0.81665 Alpha virt. eigenvalues -- 0.81678 0.86191 0.86360 0.88702 0.89866 Alpha virt. eigenvalues -- 0.96166 0.97860 1.02252 1.07426 1.23873 Alpha virt. eigenvalues -- 1.35195 1.37254 1.40199 1.42134 1.53951 Alpha virt. eigenvalues -- 1.61370 1.71707 1.75359 1.78355 1.80841 Alpha virt. eigenvalues -- 1.89012 1.95442 2.02256 2.10658 2.14844 Alpha virt. eigenvalues -- 2.15751 2.24341 2.39661 2.42579 2.58280 Alpha virt. eigenvalues -- 2.60610 2.77308 2.95893 3.02022 3.78044 Alpha virt. eigenvalues -- 3.97901 4.16201 4.44205 8.56567 72.70913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301931 0.233187 -0.008957 -0.024461 0.616702 0.336896 2 N 0.233187 7.179738 0.274292 0.128384 -0.095735 -0.130212 3 H -0.008957 0.274292 0.371507 -0.023632 0.010240 0.007900 4 Br -0.024461 0.128384 -0.023632 34.820401 0.003111 0.008692 5 O 0.616702 -0.095735 0.010240 0.003111 8.006540 -0.080669 6 C 0.336896 -0.130212 0.007900 0.008692 -0.080669 5.336353 7 H -0.016764 0.001341 -0.000191 0.001162 0.001337 0.351561 8 H -0.016793 0.001351 -0.000191 0.001142 0.001333 0.351598 9 H -0.023305 0.004980 -0.000145 0.000414 0.003660 0.358071 7 8 9 1 C -0.016764 -0.016793 -0.023305 2 N 0.001341 0.001351 0.004980 3 H -0.000191 -0.000191 -0.000145 4 Br 0.001162 0.001142 0.000414 5 O 0.001337 0.001333 0.003660 6 C 0.351561 0.351598 0.358071 7 H 0.529190 -0.027616 -0.021378 8 H -0.027616 0.529168 -0.021373 9 H -0.021378 -0.021373 0.513309 Mulliken atomic charges: 1 1 C 0.601564 2 N -0.597326 3 H 0.369178 4 Br 0.084788 5 O -0.466520 6 C -0.540189 7 H 0.181358 8 H 0.181381 9 H 0.185766 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601564 2 N -0.228149 3 H 0.000000 4 Br 0.084788 5 O -0.466520 6 C 0.008316 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.047899 2 N -0.377116 3 H 0.183358 4 Br -0.058004 5 O -0.808935 6 C -0.061027 7 H 0.023696 8 H 0.023672 9 H 0.026456 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.047899 2 N -0.193758 3 H 0.000000 4 Br -0.058004 5 O -0.808935 6 C 0.012797 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 778.0918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1102 Y= 0.8015 Z= -0.0009 Tot= 2.2572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4551 YY= -38.0283 ZZ= -41.9131 XY= -3.9579 XZ= -0.0029 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6562 YY= 4.7705 ZZ= 0.8857 XY= -3.9579 XZ= -0.0029 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3317 YYY= -9.9591 ZZZ= -0.0039 XYY= 11.7313 XXY= 14.4262 XXZ= 0.0013 XZZ= 9.7160 YZZ= -0.1512 YYZ= -0.0032 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.5564 YYYY= -177.3425 ZZZZ= -47.8908 XXXY= -21.5998 XXXZ= -0.0193 YYYX= 6.0962 YYYZ= 0.0034 ZZZX= -0.0033 ZZZY= 0.0074 XXYY= -142.6895 XXZZ= -115.6571 YYZZ= -39.0652 XXYZ= -0.0101 YYXZ= -0.0019 ZZXY= 2.6854 N-N= 3.151068938074D+02 E-N=-7.250152412800D+03 KE= 2.762672073636D+03 Exact polarizability: 71.216 3.263 43.267 0.004 0.001 29.425 Approx polarizability: 122.074 16.164 63.329 0.013 0.001 43.805 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036582 -0.001715251 -0.000019146 2 7 -0.000459326 0.000645907 0.000019627 3 1 0.000218931 -0.000372757 -0.000005540 4 35 -0.000144427 -0.000039604 -0.000003761 5 8 0.000362365 0.001293865 0.000002858 6 6 0.000041526 0.000385305 0.000007651 7 1 0.000032409 -0.000055301 -0.000065171 8 1 0.000035085 -0.000052077 0.000062607 9 1 -0.000123145 -0.000090087 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715251 RMS 0.000462555 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27761861 A.U. after 10 cycles Convg = 0.4704D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95076 -61.91187 -56.43421 -56.42878 -56.42854 Alpha occ. eigenvalues -- -19.13165 -14.40321 -10.30757 -10.19558 -8.62294 Alpha occ. eigenvalues -- -6.58012 -6.56259 -6.56192 -2.69503 -2.69031 Alpha occ. eigenvalues -- -2.68975 -2.67580 -2.67579 -1.05058 -0.93088 Alpha occ. eigenvalues -- -0.77225 -0.74548 -0.59830 -0.49356 -0.48313 Alpha occ. eigenvalues -- -0.45741 -0.41243 -0.40477 -0.38476 -0.34026 Alpha occ. eigenvalues -- -0.31721 -0.26673 -0.25433 Alpha virt. eigenvalues -- -0.06761 0.01488 0.08901 0.11712 0.15793 Alpha virt. eigenvalues -- 0.17094 0.21542 0.25122 0.30094 0.33319 Alpha virt. eigenvalues -- 0.41680 0.43125 0.43563 0.44195 0.44847 Alpha virt. eigenvalues -- 0.48060 0.48541 0.55669 0.57257 0.61223 Alpha virt. eigenvalues -- 0.63477 0.66141 0.71597 0.76279 0.81556 Alpha virt. eigenvalues -- 0.81589 0.86153 0.86929 0.88743 0.90119 Alpha virt. eigenvalues -- 0.96983 0.97785 1.02080 1.07210 1.23699 Alpha virt. eigenvalues -- 1.35353 1.37313 1.40263 1.42242 1.53938 Alpha virt. eigenvalues -- 1.61451 1.71602 1.75538 1.78405 1.80716 Alpha virt. eigenvalues -- 1.89156 1.95657 2.02181 2.10512 2.14884 Alpha virt. eigenvalues -- 2.16205 2.24974 2.39887 2.42795 2.58247 Alpha virt. eigenvalues -- 2.60533 2.77355 2.95728 3.02003 3.77829 Alpha virt. eigenvalues -- 3.97778 4.16644 4.44479 8.56526 72.70877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306080 0.228358 -0.008740 -0.023783 0.614905 0.343697 2 N 0.228358 7.187774 0.270421 0.128365 -0.096231 -0.126977 3 H -0.008740 0.270421 0.388192 -0.024220 0.011197 0.008102 4 Br -0.023783 0.128365 -0.024220 34.814817 0.003085 0.008583 5 O 0.614905 -0.096231 0.011197 0.003085 8.018185 -0.080468 6 C 0.343697 -0.126977 0.008102 0.008583 -0.080468 5.320344 7 H -0.017276 0.000997 -0.000204 0.000932 0.001374 0.353259 8 H -0.017307 0.001008 -0.000204 0.000913 0.001369 0.353295 9 H -0.023865 0.004960 -0.000152 0.000374 0.003164 0.360242 7 8 9 1 C -0.017276 -0.017307 -0.023865 2 N 0.000997 0.001008 0.004960 3 H -0.000204 -0.000204 -0.000152 4 Br 0.000932 0.000913 0.000374 5 O 0.001374 0.001369 0.003164 6 C 0.353259 0.353295 0.360242 7 H 0.519202 -0.026470 -0.020584 8 H -0.026470 0.519180 -0.020579 9 H -0.020584 -0.020579 0.503133 Mulliken atomic charges: 1 1 C 0.597930 2 N -0.598677 3 H 0.355606 4 Br 0.090933 5 O -0.476580 6 C -0.540078 7 H 0.188770 8 H 0.188792 9 H 0.193305 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.597930 2 N -0.243071 3 H 0.000000 4 Br 0.090933 5 O -0.476580 6 C 0.030789 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.052254 2 N -0.378763 3 H 0.168065 4 Br -0.049616 5 O -0.820676 6 C -0.067096 7 H 0.031062 8 H 0.031046 9 H 0.033725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.052254 2 N -0.210699 3 H 0.000000 4 Br -0.049616 5 O -0.820676 6 C 0.028737 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 777.9950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1413 Y= 1.2177 Z= -0.0009 Tot= 2.4633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4888 YY= -37.9105 ZZ= -41.8671 XY= -4.2486 XZ= -0.0030 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7333 YY= 4.8449 ZZ= 0.8884 XY= -4.2486 XZ= -0.0030 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.6221 YYY= -8.2756 ZZZ= -0.0038 XYY= 11.4297 XXY= 15.6529 XXZ= 0.0013 XZZ= 9.6931 YZZ= 0.1079 YYZ= -0.0032 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -694.0280 YYYY= -176.1384 ZZZZ= -47.7403 XXXY= -23.6796 XXXZ= -0.0194 YYYX= 4.3468 YYYZ= 0.0034 ZZZX= -0.0035 ZZZY= 0.0076 XXYY= -142.0831 XXZZ= -115.6342 YYZZ= -38.8235 XXYZ= -0.0104 YYXZ= -0.0021 ZZXY= 2.5282 N-N= 3.151068938074D+02 E-N=-7.250180406982D+03 KE= 2.762675949031D+03 Exact polarizability: 70.965 3.212 43.390 0.004 0.002 29.349 Approx polarizability: 121.304 15.943 63.430 0.013 0.001 43.704 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166617 0.002103449 -0.000018552 2 7 0.000564301 -0.000772893 0.000020501 3 1 -0.000102584 0.000400814 -0.000006215 4 35 -0.000001769 0.000017514 -0.000003680 5 8 -0.000286708 -0.001371141 0.000002232 6 6 -0.000002839 -0.000679996 0.000007328 7 1 -0.000062694 0.000097045 0.000053772 8 1 -0.000059686 0.000100170 -0.000056442 9 1 0.000118595 0.000105038 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103449 RMS 0.000545119 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27684388 A.U. after 9 cycles Convg = 0.4370D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 47.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95051 -61.91162 -56.43395 -56.42854 -56.42830 Alpha occ. eigenvalues -- -19.13121 -14.40226 -10.30764 -10.19926 -8.62269 Alpha occ. eigenvalues -- -6.57984 -6.56237 -6.56170 -2.69476 -2.69005 Alpha occ. eigenvalues -- -2.68950 -2.67559 -2.67558 -1.05004 -0.93008 Alpha occ. eigenvalues -- -0.77227 -0.74770 -0.59817 -0.49334 -0.48413 Alpha occ. eigenvalues -- -0.45904 -0.41383 -0.40670 -0.38629 -0.33992 Alpha occ. eigenvalues -- -0.31704 -0.26641 -0.25363 Alpha virt. eigenvalues -- -0.06724 0.01455 0.09230 0.11316 0.15391 Alpha virt. eigenvalues -- 0.16674 0.21294 0.25113 0.30058 0.33260 Alpha virt. eigenvalues -- 0.41641 0.43073 0.43565 0.44176 0.44831 Alpha virt. eigenvalues -- 0.48057 0.48535 0.55528 0.57005 0.61177 Alpha virt. eigenvalues -- 0.63327 0.66183 0.71400 0.76216 0.81587 Alpha virt. eigenvalues -- 0.81662 0.86280 0.86568 0.88707 0.89974 Alpha virt. eigenvalues -- 0.96575 0.97819 1.02166 1.07318 1.23787 Alpha virt. eigenvalues -- 1.35274 1.37286 1.40229 1.42186 1.53945 Alpha virt. eigenvalues -- 1.61411 1.71655 1.75449 1.78381 1.80779 Alpha virt. eigenvalues -- 1.89083 1.95549 2.02219 2.10586 2.14864 Alpha virt. eigenvalues -- 2.15979 2.24657 2.39774 2.42686 2.58263 Alpha virt. eigenvalues -- 2.60571 2.77331 2.95811 3.02012 3.77937 Alpha virt. eigenvalues -- 3.97840 4.16423 4.44341 8.56547 72.70895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303905 0.230752 -0.008853 -0.024121 0.615788 0.340462 2 N 0.230752 7.183710 0.272449 0.128373 -0.095964 -0.128579 3 H -0.008853 0.272449 0.379709 -0.023924 0.010712 0.008001 4 Br -0.024121 0.128373 -0.023924 34.817617 0.003098 0.008634 5 O 0.615788 -0.095964 0.010712 0.003098 8.012373 -0.080567 6 C 0.340462 -0.128579 0.008001 0.008634 -0.080567 5.328154 7 H -0.016772 0.001213 -0.000194 0.000925 0.001301 0.354037 8 H -0.017314 0.001130 -0.000201 0.001145 0.001407 0.350760 9 H -0.023593 0.004970 -0.000148 0.000394 0.003410 0.359201 7 8 9 1 C -0.016772 -0.017314 -0.023593 2 N 0.001213 0.001130 0.004970 3 H -0.000194 -0.000201 -0.000148 4 Br 0.000925 0.001145 0.000394 5 O 0.001301 0.001407 0.003410 6 C 0.354037 0.350760 0.359201 7 H 0.514568 -0.027036 -0.020276 8 H -0.027036 0.533922 -0.021687 9 H -0.020276 -0.021687 0.508176 Mulliken atomic charges: 1 1 C 0.599746 2 N -0.598054 3 H 0.362449 4 Br 0.087859 5 O -0.471558 6 C -0.540104 7 H 0.192234 8 H 0.177874 9 H 0.189554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599746 2 N -0.235604 3 H 0.000000 4 Br 0.087859 5 O -0.471558 6 C 0.019558 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050109 2 N -0.378026 3 H 0.175794 4 Br -0.053814 5 O -0.814827 6 C -0.064016 7 H 0.032444 8 H 0.022237 9 H 0.030100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050109 2 N -0.202232 3 H 0.000000 4 Br -0.053814 5 O -0.814827 6 C 0.020764 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 778.0430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1257 Y= 1.0093 Z= -0.1421 Tot= 2.3574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4718 YY= -37.9687 ZZ= -41.8905 XY= -4.1032 XZ= 0.0417 YZ= -0.0654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6948 YY= 4.8083 ZZ= 0.8865 XY= -4.1032 XZ= 0.0417 YZ= -0.0654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4760 YYY= -9.1192 ZZZ= -0.2420 XYY= 11.5800 XXY= 15.0401 XXZ= -0.3447 XZZ= 9.7046 YZZ= -0.0222 YYZ= -0.2312 XYZ= 0.0705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.7893 YYYY= -176.7330 ZZZZ= -47.8169 XXXY= -22.6417 XXXZ= 0.2656 YYYX= 5.2213 YYYZ= -0.3279 ZZZX= 0.0551 ZZZY= -0.1577 XXYY= -142.3843 XXZZ= -115.6461 YYZZ= -38.9450 XXYZ= -0.0872 YYXZ= 0.1875 ZZXY= 2.6074 N-N= 3.151068938074D+02 E-N=-7.250166476667D+03 KE= 2.762673987772D+03 Exact polarizability: 71.089 3.240 43.324 0.044 0.039 29.387 Approx polarizability: 121.684 16.055 63.371 0.090 0.051 43.755 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065160 0.000193425 -0.000556336 2 7 0.000051722 -0.000071345 0.000876363 3 1 0.000059433 0.000031249 -0.000623224 4 35 -0.000074176 -0.000015808 -0.000141713 5 8 0.000040791 -0.000030215 0.000655245 6 6 0.000013744 -0.000152559 -0.000078026 7 1 -0.000159928 0.000000147 0.000009007 8 1 0.000132447 0.000039595 0.000028681 9 1 0.000001128 0.000005511 -0.000169996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876363 RMS 0.000277668 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. 98 basis functions, 211 primitive gaussians, 98 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 315.1068938074 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 315.1068938074 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) = -2780.27684250 A.U. after 9 cycles Convg = 0.4431D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 98 NOA= 33 NOB= 33 NVA= 65 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.19670224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. Inv2: IOpt= 1 Iter= 1 AM= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 47.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95051 -61.91162 -56.43395 -56.42854 -56.42830 Alpha occ. eigenvalues -- -19.13121 -14.40226 -10.30764 -10.19926 -8.62269 Alpha occ. eigenvalues -- -6.57984 -6.56237 -6.56170 -2.69476 -2.69006 Alpha occ. eigenvalues -- -2.68950 -2.67559 -2.67558 -1.05004 -0.93008 Alpha occ. eigenvalues -- -0.77227 -0.74770 -0.59817 -0.49334 -0.48413 Alpha occ. eigenvalues -- -0.45904 -0.41383 -0.40670 -0.38628 -0.33992 Alpha occ. eigenvalues -- -0.31704 -0.26641 -0.25363 Alpha virt. eigenvalues -- -0.06724 0.01455 0.09230 0.11316 0.15390 Alpha virt. eigenvalues -- 0.16675 0.21294 0.25113 0.30058 0.33260 Alpha virt. eigenvalues -- 0.41641 0.43072 0.43565 0.44175 0.44831 Alpha virt. eigenvalues -- 0.48057 0.48535 0.55528 0.57005 0.61178 Alpha virt. eigenvalues -- 0.63327 0.66183 0.71401 0.76216 0.81600 Alpha virt. eigenvalues -- 0.81650 0.86282 0.86566 0.88707 0.89973 Alpha virt. eigenvalues -- 0.96574 0.97820 1.02166 1.07318 1.23787 Alpha virt. eigenvalues -- 1.35275 1.37286 1.40229 1.42187 1.53945 Alpha virt. eigenvalues -- 1.61411 1.71655 1.75449 1.78381 1.80779 Alpha virt. eigenvalues -- 1.89083 1.95549 2.02219 2.10586 2.14864 Alpha virt. eigenvalues -- 2.15979 2.24657 2.39774 2.42686 2.58263 Alpha virt. eigenvalues -- 2.60571 2.77331 2.95811 3.02012 3.77937 Alpha virt. eigenvalues -- 3.97840 4.16423 4.44341 8.56546 72.70895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303907 0.230758 -0.008852 -0.024119 0.615784 0.340462 2 N 0.230758 7.183676 0.272448 0.128374 -0.095965 -0.128577 3 H -0.008852 0.272448 0.379718 -0.023925 0.010712 0.008001 4 Br -0.024119 0.128374 -0.023925 34.817624 0.003098 0.008631 5 O 0.615784 -0.095965 0.010712 0.003098 8.012384 -0.080568 6 C 0.340462 -0.128577 0.008001 0.008631 -0.080568 5.328157 7 H -0.017284 0.001119 -0.000201 0.001165 0.001411 0.350724 8 H -0.016801 0.001223 -0.000194 0.000907 0.001297 0.354075 9 H -0.023594 0.004971 -0.000148 0.000394 0.003409 0.359197 7 8 9 1 C -0.017284 -0.016801 -0.023594 2 N 0.001119 0.001223 0.004971 3 H -0.000201 -0.000194 -0.000148 4 Br 0.001165 0.000907 0.000394 5 O 0.001411 0.001297 0.003409 6 C 0.350724 0.354075 0.359197 7 H 0.533931 -0.027034 -0.021693 8 H -0.027034 0.514534 -0.020272 9 H -0.021693 -0.020272 0.508198 Mulliken atomic charges: 1 1 C 0.599737 2 N -0.598027 3 H 0.362441 4 Br 0.087851 5 O -0.471564 6 C -0.540103 7 H 0.177861 8 H 0.192265 9 H 0.189537 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599737 2 N -0.235586 3 H 0.000000 4 Br 0.087851 5 O -0.471564 6 C 0.019561 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050111 2 N -0.378009 3 H 0.175788 4 Br -0.053817 5 O -0.814838 6 C -0.064023 7 H 0.022267 8 H 0.032433 9 H 0.030088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050111 2 N -0.202222 3 H 0.000000 4 Br -0.053817 5 O -0.814838 6 C 0.020765 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 778.0431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1257 Y= 1.0094 Z= 0.1402 Tot= 2.3573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4721 YY= -37.9687 ZZ= -41.8903 XY= -4.1033 XZ= -0.0476 YZ= 0.0683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6951 YY= 4.8084 ZZ= 0.8867 XY= -4.1033 XZ= -0.0476 YZ= 0.0683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4769 YYY= -9.1190 ZZZ= 0.2343 XYY= 11.5800 XXY= 15.0401 XXZ= 0.3473 XZZ= 9.7045 YZZ= -0.0219 YYZ= 0.2248 XYZ= -0.0701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.7930 YYYY= -176.7332 ZZZZ= -47.8163 XXXY= -22.6413 XXXZ= -0.3042 YYYX= 5.2211 YYYZ= 0.3348 ZZZX= -0.0619 ZZZY= 0.1727 XXYY= -142.3849 XXZZ= -115.6460 YYZZ= -38.9444 XXYZ= 0.0666 YYXZ= -0.1915 ZZXY= 2.6069 N-N= 3.151068938074D+02 E-N=-7.250166465954D+03 KE= 2.762673986893D+03 Exact polarizability: 71.089 3.240 43.324 -0.036 -0.036 29.387 Approx polarizability: 121.685 16.055 63.372 -0.064 -0.049 43.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062580 0.000194053 0.000518654 2 7 0.000050682 -0.000070158 -0.000836251 3 1 0.000059523 0.000030895 0.000611486 4 35 -0.000074732 -0.000016109 0.000134273 5 8 0.000039796 -0.000031106 -0.000650165 6 6 0.000013789 -0.000152748 0.000092965 7 1 0.000129783 0.000036371 -0.000030781 8 1 -0.000156896 0.000003272 -0.000012104 9 1 0.000000636 0.000005529 0.000171922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836251 RMS 0.000268781 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.5168054615D-05 Isotropic polarizability= 47.94 Bohr**3. 1 2 3 1 0.710978D+02 2 0.323955D+01 0.433239D+02 3 0.414075D-02 0.149824D-02 0.293870D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4447618709D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.4709286344D-03 Max difference in off-diagonal hyperpolarizabilities= 1.0531447527D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.242690D+03 K= 2 block: 1 2 1 0.664473D+02 2 0.134652D+02 -0.325365D+02 K= 3 block: 1 2 3 1 -0.765165D-01 2 0.273720D-01 -0.365626D-01 3 0.211405D+02 0.199550D+02 0.640657D-01 Full mass-weighted force constant matrix: Low frequencies --- -144.9159 -6.4325 -0.0148 -0.0075 0.0157 1.7168 Low frequencies --- 5.4765 134.2803 191.2133 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.0269753 4.6801275 35.2781228 Diagonal vibrational hyperpolarizability: -47.8452600 4.8288538 -0.3820269 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 -- -144.9085 134.2663 191.2133 Red. masses -- 10.2606 1.0203 4.6032 Frc consts -- 0.1269 0.0108 0.0992 IR Inten -- 12.6051 0.5205 4.6061 Raman Activ -- 0.5393 0.0567 2.6829 Depolar (P) -- 0.7500 0.7497 0.3205 Depolar (U) -- 0.8571 0.8570 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.11 0.09 0.00 2 7 0.00 0.00 0.72 0.00 0.00 0.02 -0.04 0.19 0.00 3 1 0.00 0.00 -0.53 0.00 0.00 0.05 -0.09 0.19 0.00 4 35 0.00 0.00 -0.07 0.00 0.00 -0.01 0.10 -0.06 0.00 5 8 0.00 0.00 -0.36 0.00 0.00 0.01 -0.01 -0.06 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.01 -0.39 0.09 0.00 7 1 -0.08 0.02 0.07 0.50 0.04 0.33 -0.47 0.19 -0.01 8 1 0.08 -0.02 0.07 -0.50 -0.04 0.33 -0.46 0.19 0.00 9 1 0.00 0.00 0.19 0.00 0.00 -0.53 -0.46 -0.11 0.00 4 5 6 A A A Frequencies -- 387.5160 403.6587 483.0189 Red. masses -- 9.8642 1.0794 3.4192 Frc consts -- 0.8728 0.1036 0.4700 IR Inten -- 2.8622 103.5546 10.8285 Raman Activ -- 14.1548 3.3561 0.7676 Depolar (P) -- 0.3702 0.7500 0.3429 Depolar (U) -- 0.5404 0.8571 0.5107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.16 0.00 0.00 0.00 -0.01 0.16 -0.05 0.00 2 7 -0.18 -0.11 0.00 0.00 0.00 0.01 0.09 -0.22 0.00 3 1 0.05 -0.12 -0.01 0.00 0.00 0.98 0.10 -0.22 0.00 4 35 0.16 0.07 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 8 -0.50 0.10 0.00 0.00 0.00 -0.06 -0.04 0.26 0.00 6 6 0.06 -0.21 0.00 0.00 0.00 0.04 -0.15 -0.07 0.00 7 1 0.21 -0.40 0.01 -0.03 0.07 0.05 -0.36 0.18 -0.01 8 1 0.21 -0.40 -0.01 0.03 -0.07 0.05 -0.36 0.18 0.01 9 1 0.19 0.15 0.00 0.00 0.00 0.10 -0.33 -0.57 0.00 7 8 9 A A A Frequencies -- 565.9699 713.3432 882.3056 Red. masses -- 2.8885 5.2003 3.6574 Frc consts -- 0.5451 1.5591 1.6775 IR Inten -- 11.5794 33.0217 9.3316 Raman Activ -- 0.9078 26.9231 11.9266 Depolar (P) -- 0.7500 0.1354 0.6378 Depolar (U) -- 0.8571 0.2385 0.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.37 0.03 -0.04 0.00 -0.06 -0.16 0.00 2 7 0.00 0.00 -0.08 0.23 0.38 0.00 0.28 -0.01 0.00 3 1 0.00 0.00 0.07 0.42 0.39 0.00 0.70 -0.01 0.00 4 35 0.00 0.00 -0.01 -0.04 -0.03 0.00 -0.02 -0.01 0.00 5 8 0.00 0.00 -0.14 -0.07 0.13 0.00 -0.17 -0.06 0.00 6 6 0.00 0.00 0.01 0.00 -0.32 0.00 0.00 0.26 0.00 7 1 0.06 -0.56 -0.20 0.04 -0.36 0.01 -0.02 0.31 0.00 8 1 -0.06 0.56 -0.20 0.04 -0.36 -0.01 -0.02 0.31 0.00 9 1 0.00 0.00 -0.34 0.02 -0.30 0.00 0.02 0.32 0.00 10 11 12 A A A Frequencies -- 1028.4665 1067.9365 1306.8205 Red. masses -- 1.5567 1.6935 1.3721 Frc consts -- 0.9702 1.1379 1.3806 IR Inten -- 23.4522 5.1655 94.8161 Raman Activ -- 4.4232 0.6801 2.5691 Depolar (P) -- 0.4280 0.7500 0.5362 Depolar (U) -- 0.5994 0.8571 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 0.00 0.18 -0.10 0.11 0.00 2 7 -0.08 0.07 0.00 0.00 0.00 -0.02 -0.05 -0.05 0.00 3 1 -0.01 0.07 0.00 0.00 0.00 -0.06 0.95 -0.03 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.05 -0.05 0.00 0.00 0.00 -0.03 0.06 0.01 0.00 6 6 0.17 0.01 0.00 0.00 0.00 -0.16 0.02 -0.01 0.00 7 1 -0.25 0.39 -0.08 0.06 0.62 0.16 -0.03 -0.10 -0.06 8 1 -0.25 0.39 0.08 -0.06 -0.62 0.16 -0.03 -0.10 0.06 9 1 -0.09 -0.71 0.00 0.00 0.00 0.34 -0.05 -0.20 0.00 13 14 15 A A A Frequencies -- 1361.4746 1429.1068 1497.1501 Red. masses -- 2.8554 1.4589 1.0635 Frc consts -- 3.1184 1.7555 1.4045 IR Inten -- 167.4564 69.8481 7.6877 Raman Activ -- 3.1325 3.6286 9.4705 Depolar (P) -- 0.4310 0.7191 0.7428 Depolar (U) -- 0.6024 0.8366 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.24 0.00 0.07 -0.08 0.00 0.01 -0.04 0.00 2 7 0.22 -0.08 0.00 -0.04 0.03 0.00 -0.01 0.01 0.00 3 1 -0.61 -0.11 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.03 -0.05 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 6 6 0.07 0.00 0.00 -0.02 0.17 0.00 0.05 0.00 0.00 7 1 -0.14 -0.22 -0.20 0.15 -0.54 -0.19 -0.49 -0.17 -0.38 8 1 -0.14 -0.22 0.20 0.15 -0.54 0.19 -0.49 -0.17 0.38 9 1 -0.09 -0.48 0.00 -0.22 -0.46 0.00 0.17 0.39 0.00 16 17 18 A A A Frequencies -- 1510.7627 1788.4939 3070.5645 Red. masses -- 1.0452 9.2545 1.0376 Frc consts -- 1.4055 17.4413 5.7641 IR Inten -- 11.4649 217.6387 1.1452 Raman Activ -- 15.3284 34.9666 81.5040 Depolar (P) -- 0.7500 0.3055 0.0105 Depolar (U) -- 0.8571 0.4680 0.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.55 0.43 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.40 -0.01 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.36 -0.24 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.05 -0.03 -0.06 0.00 0.02 0.05 0.00 7 1 0.38 -0.30 0.06 -0.10 -0.14 -0.08 -0.31 -0.22 0.53 8 1 -0.38 0.30 0.06 -0.10 -0.14 0.08 -0.31 -0.22 -0.53 9 1 0.00 0.00 0.72 0.10 0.28 0.00 0.38 -0.12 0.00 19 20 21 A A A Frequencies -- 3132.2486 3184.0062 3606.9201 Red. masses -- 1.1006 1.1025 1.0777 Frc consts -- 6.3620 6.5852 8.2605 IR Inten -- 5.0680 5.3018 49.6775 Raman Activ -- 37.1875 68.3974 103.5547 Depolar (P) -- 0.7500 0.5978 0.1883 Depolar (U) -- 0.8571 0.7483 0.3169 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 1.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.09 0.09 -0.01 0.00 0.00 0.00 0.00 7 1 0.35 0.25 -0.56 -0.12 -0.10 0.22 0.00 0.00 0.00 8 1 -0.34 -0.25 -0.56 -0.12 -0.10 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.02 -0.87 0.30 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 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 8 and mass 15.99491 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 Molecular mass: 136.94762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 199.700471139.120111327.62105 X 0.99953 -0.03075 0.00000 Y 0.03075 0.99953 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43372 0.07604 0.06524 Rotational constants (GHZ): 9.03724 1.58433 1.35938 1 imaginary frequencies ignored. Zero-point vibrational energy 165953.4 (Joules/Mol) 39.66382 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.18 275.11 557.55 580.77 694.96 (Kelvin) 814.30 1026.34 1269.44 1479.73 1536.52 1880.22 1958.86 2056.16 2154.06 2173.65 2573.24 4417.85 4506.60 4581.07 5189.55 Zero-point correction= 0.063208 (Hartree/Particle) Thermal correction to Energy= 0.068595 Thermal correction to Enthalpy= 0.069539 Thermal correction to Gibbs Free Energy= 0.033040 Sum of electronic and zero-point Energies= -2780.213582 Sum of electronic and thermal Energies= -2780.208196 Sum of electronic and thermal Enthalpies= -2780.207252 Sum of electronic and thermal Free Energies= -2780.243750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.044 17.604 76.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.655 Rotational 0.889 2.981 27.204 Vibrational 41.266 11.643 8.958 Vibration 1 0.613 1.919 2.884 Vibration 2 0.634 1.852 2.216 Vibration 3 0.756 1.497 1.010 Vibration 4 0.769 1.462 0.949 Vibration 5 0.839 1.288 0.702 Vibration 6 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.634686D-15 -15.197441 -34.993401 Total V=0 0.752150D+14 13.876305 31.951372 Vib (Bot) 0.512170D-28 -28.290586 -65.141481 Vib (Bot) 1 0.151672D+01 0.180905 0.416548 Vib (Bot) 2 0.104622D+01 0.019624 0.045187 Vib (Bot) 3 0.464109D+00 -0.333380 -0.767636 Vib (Bot) 4 0.440366D+00 -0.356186 -0.820148 Vib (Bot) 5 0.345355D+00 -0.461734 -1.063182 Vib (Bot) 6 0.273014D+00 -0.563815 -1.298233 Vib (V=0) 0.606960D+01 0.783160 1.803292 Vib (V=0) 1 0.209701D+01 0.321600 0.740511 Vib (V=0) 2 0.165956D+01 0.219993 0.506554 Vib (V=0) 3 0.118220D+01 0.072691 0.167377 Vib (V=0) 4 0.116628D+01 0.066801 0.153815 Vib (V=0) 5 0.110768D+01 0.044413 0.102264 Vib (V=0) 6 0.106968D+01 0.029254 0.067361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.629922D+08 7.799287 17.958522 Rotational 0.196724D+06 5.293858 12.189558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134146 0.000018916 -0.000154980 2 7 0.000033886 -0.000020057 0.000080529 3 1 -0.000056974 0.000005913 0.000035295 4 35 0.000052124 0.000003670 -0.000056979 5 8 0.000005189 -0.000002541 0.000050409 6 6 0.000119478 -0.000007563 0.000093147 7 1 -0.000005331 0.000002948 -0.000023322 8 1 -0.000009514 -0.000000322 -0.000022483 9 1 -0.000004711 -0.000000964 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154980 RMS 0.000056991 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000134( 1) 0.000019( 10) -0.000155( 19) 2 N 0.000034( 2) -0.000020( 11) 0.000081( 20) 3 H -0.000057( 3) 0.000006( 12) 0.000035( 21) 4 Br 0.000052( 4) 0.000004( 13) -0.000057( 22) 5 O 0.000005( 5) -0.000003( 14) 0.000050( 23) 6 C 0.000119( 6) -0.000008( 15) 0.000093( 24) 7 H -0.000005( 7) 0.000003( 16) -0.000023( 25) 8 H -0.000010( 8) 0.000000( 17) -0.000022( 26) 9 H -0.000005( 9) -0.000001( 18) -0.000002( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000154980 RMS 0.000056991 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 --- -0.01098 0.00077 0.00913 0.01059 0.03831 Eigenvalues --- 0.03943 0.05931 0.06571 0.09781 0.10598 Eigenvalues --- 0.13943 0.18296 0.23825 0.26379 0.40838 Eigenvalues --- 0.63094 0.74251 0.76640 0.88811 1.12391 Eigenvalues --- 1.60206 Eigenvalue 1 out of range, new value = 0.010982 Eigenvector: 1 X1 0.00014 Y1 0.01878 Z1 -0.00013 X2 0.00036 Y2 0.85443 Z2 -0.00014 X3 0.00038 Y3 -0.25747 Z3 0.00046 X4 -0.00030 Y4 -0.20591 Z4 0.00022 X5 -0.00005 Y5 -0.38930 Z5 -0.00032 X6 0.00005 Y6 0.05446 Z6 -0.00002 X7 -0.00045 Y7 0.04879 Z7 0.00696 X8 0.00056 Y8 0.04878 Z8 -0.00706 X9 0.00002 Y9 0.03914 Z9 -0.00003 Angle between quadratic step and forces= 79.00 degrees. Linear search not attempted -- first point. TrRot= 0.000162 -0.000088 -0.000014 0.000030 0.000040 0.000030 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.70943 -0.00013 0.00000 -0.00024 -0.00017 1.70926 Y1 -0.00170 0.00002 0.00000 0.00012 0.00014 -0.00156 Z1 -2.44867 -0.00015 0.00000 -0.00011 -0.00019 -2.44886 X2 1.60288 0.00003 0.00000 -0.00002 0.00015 1.60303 Y2 -0.00273 -0.00002 0.00000 -0.00136 -0.00136 -0.00408 Z2 0.15486 0.00008 0.00000 0.00010 0.00002 0.15488 X3 3.25431 -0.00006 0.00000 -0.00046 -0.00025 3.25406 Y3 -0.00207 0.00001 0.00000 0.00076 0.00087 -0.00120 Z3 1.12453 0.00004 0.00000 0.00065 0.00051 1.12504 X4 -1.32175 0.00005 0.00000 0.00025 0.00050 -1.32126 Y4 0.00148 0.00000 0.00000 0.00001 -0.00016 0.00133 Z4 2.16795 -0.00006 0.00000 -0.00014 -0.00010 2.16785 X5 3.79038 0.00001 0.00000 -0.00016 -0.00014 3.79025 Y5 -0.00244 0.00000 0.00000 0.00083 0.00097 -0.00147 Z5 -3.44425 0.00005 0.00000 0.00010 -0.00007 -3.44431 X6 -0.77247 0.00012 0.00000 0.00011 0.00012 -0.77235 Y6 -0.00022 -0.00001 0.00000 -0.00003 -0.00017 -0.00038 Z6 -3.86514 0.00009 0.00000 0.00015 0.00017 -3.86498 X7 -1.90019 -0.00001 0.00000 0.00077 0.00069 -1.89950 Y7 1.66632 0.00000 0.00000 0.00097 0.00076 1.66709 Z7 -3.38223 -0.00002 0.00000 -0.00164 -0.00157 -3.38380 X8 -1.90055 -0.00001 0.00000 -0.00101 -0.00088 -1.90143 Y8 -1.66721 0.00000 0.00000 0.00099 0.00079 -1.66643 Z8 -3.38455 -0.00002 0.00000 0.00104 0.00111 -3.38345 X9 -0.35722 0.00000 0.00000 0.00005 -0.00002 -0.35724 Y9 0.00109 0.00000 0.00000 -0.00174 -0.00185 -0.00076 Z9 -5.88322 0.00000 0.00000 0.00012 0.00012 -5.88310 Item Value Threshold Converged? 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 19 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:54:42 2010.