Entering Gaussian System, Link 0=g03 Input=d0004.gjf Output=d0004.log Initial command: l1.exe .\gxx.inp d0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3476. 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; ------------ 5-Pyrazolone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.05253 -0.00006 -0.2333 N -1.06685 -0.00007 1.15268 C 0.16103 -0.00005 1.54226 C 1.14504 0.00004 0.40865 C 0.20489 0.00008 -0.80748 H 0.39042 -0.00009 2.6019 O 0.46451 0.00007 -1.994 H 1.79652 -0.88204 0.39344 H -1.92957 -0.0001 -0.73309 H 1.79647 0.88215 0.39352 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 7 0 -1.052526 -0.000055 -0.233298 2 7 0 -1.066853 -0.000072 1.152682 3 6 0 0.161028 -0.000053 1.542257 4 6 0 1.145040 0.000036 0.408651 5 6 0 0.204891 0.000082 -0.807480 6 1 0 0.390424 -0.000093 2.601903 7 8 0 0.464508 0.000073 -1.994003 8 1 0 1.796518 -0.882039 0.393436 9 1 0 -1.929568 -0.000097 -0.733094 10 1 0 1.796472 0.882145 0.393524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.386055 0.000000 3 C 2.150653 1.288200 0.000000 4 C 2.289409 2.333678 1.501114 0.000000 5 C 1.382310 2.336572 2.350146 1.537158 0.000000 6 H 3.181269 2.055213 1.084192 2.319440 3.414428 7 O 2.324107 3.499528 3.549258 2.497172 1.214594 8 H 3.047580 3.090828 2.184609 1.096681 2.180278 9 H 1.009454 2.073747 3.089953 3.279755 2.135754 10 H 3.047618 3.090835 2.184614 1.096681 2.180270 6 7 8 9 10 6 H 0.000000 7 O 4.596503 0.000000 8 H 2.762653 2.872670 0.000000 9 H 4.062581 2.705825 3.991316 0.000000 10 H 2.762653 2.872710 1.764184 3.991364 0.000000 Stoichiometry C3H4N2O Framework group C1[X(C3H4N2O)] Deg. of freedom 24 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 7 0 0.010121 -1.078025 0.000015 2 7 0 -1.348742 -0.804827 -0.000014 3 6 0 -1.475409 0.477131 0.000009 4 6 0 -0.162496 1.204868 0.000004 5 6 0 0.832411 0.033111 -0.000046 6 1 0 -2.464516 0.921136 0.000026 7 8 0 2.046977 0.041212 0.000013 8 1 0 -0.012643 1.839018 0.882108 9 1 0 0.317320 -2.039599 0.000033 10 1 0 -0.012667 1.839058 -0.882076 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5987182 3.7406516 2.6495479 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.019126719971 -2.037171370095 0.000027600551 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 N1 Shell 2 SP 3 bf 2 - 5 0.019126719971 -2.037171370095 0.000027600551 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 N1 Shell 3 SP 1 bf 6 - 9 0.019126719971 -2.037171370095 0.000027600551 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.019126719971 -2.037171370095 0.000027600551 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.548753540088 -1.520902854519 -0.000027051359 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 -2.548753540088 -1.520902854519 -0.000027051359 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 -2.548753540088 -1.520902854519 -0.000027051359 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.548753540088 -1.520902854519 -0.000027051359 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.788119853284 0.901646354205 0.000017881186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.788119853284 0.901646354205 0.000017881186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.788119853284 0.901646354205 0.000017881186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.788119853284 0.901646354205 0.000017881186 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.307072625987 2.276870284110 0.000006778576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.307072625987 2.276870284110 0.000006778576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.307072625987 2.276870284110 0.000006778576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.307072625987 2.276870284110 0.000006778576 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.573028529700 0.062570094328 -0.000087034740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.573028529700 0.062570094328 -0.000087034740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.573028529700 0.062570094328 -0.000087034740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.573028529700 0.062570094328 -0.000087034740 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -4.657260199675 1.740694746035 0.000049401817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -4.657260199675 1.740694746035 0.000049401817 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 78 - 78 3.868226615416 0.077879175337 0.000024829912 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 24 SP 3 bf 79 - 82 3.868226615416 0.077879175337 0.000024829912 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 25 SP 1 bf 83 - 86 3.868226615416 0.077879175337 0.000024829912 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 87 - 92 3.868226615416 0.077879175337 0.000024829912 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.023892623471 3.475239568523 1.666942640288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.023892623471 3.475239568523 1.666942640288 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.599647774856 -3.854284444901 0.000061469023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.599647774856 -3.854284444901 0.000061469023 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.023936436784 3.475315904090 -1.666881744909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.023936436784 3.475315904090 -1.666881744909 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -301.422382089 A.U. after 15 cycles Convg = 0.8758D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 23 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= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 179 with in-core refinement. Isotropic polarizability for W= 0.000000 41.89 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12864 -14.39855 -14.38560 -10.30267 -10.23919 Alpha occ. eigenvalues -- -10.21852 -1.06235 -1.01631 -0.83626 -0.77690 Alpha occ. eigenvalues -- -0.62602 -0.61633 -0.50403 -0.48796 -0.45862 Alpha occ. eigenvalues -- -0.44786 -0.41700 -0.40090 -0.36363 -0.32076 Alpha occ. eigenvalues -- -0.25657 -0.24635 Alpha virt. eigenvalues -- -0.03134 0.03883 0.08449 0.11417 0.13308 Alpha virt. eigenvalues -- 0.14664 0.16532 0.20028 0.27236 0.30543 Alpha virt. eigenvalues -- 0.33054 0.40886 0.52421 0.53526 0.56522 Alpha virt. eigenvalues -- 0.57388 0.59346 0.60101 0.65654 0.67456 Alpha virt. eigenvalues -- 0.69721 0.71132 0.74128 0.77785 0.80028 Alpha virt. eigenvalues -- 0.82160 0.83562 0.83683 0.86925 0.89231 Alpha virt. eigenvalues -- 0.91120 0.93410 1.03640 1.06473 1.16123 Alpha virt. eigenvalues -- 1.19532 1.31148 1.33300 1.36493 1.42930 Alpha virt. eigenvalues -- 1.44117 1.48760 1.52315 1.68826 1.72325 Alpha virt. eigenvalues -- 1.75940 1.76579 1.80471 1.87173 1.88404 Alpha virt. eigenvalues -- 1.93497 2.00704 2.02408 2.12142 2.16568 Alpha virt. eigenvalues -- 2.17143 2.24641 2.28400 2.35602 2.37866 Alpha virt. eigenvalues -- 2.49502 2.51779 2.58145 2.64055 2.67317 Alpha virt. eigenvalues -- 2.79932 2.84410 2.93428 3.02556 3.13347 Alpha virt. eigenvalues -- 3.71136 3.98921 4.05953 4.11960 4.35216 Alpha virt. eigenvalues -- 4.61094 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.12864 -14.39855 -14.38560 -10.30267 -10.23919 1 1 N 1S 0.00002 0.99260 -0.00695 -0.00019 -0.00003 2 2S 0.00011 0.03488 0.00003 -0.00015 -0.00015 3 2PX -0.00005 -0.00032 -0.00022 -0.00005 -0.00007 4 2PY 0.00005 -0.00001 0.00006 -0.00022 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00160 0.00400 -0.00026 0.00365 0.00073 7 3PX 0.00088 0.00049 0.00038 -0.00164 0.00010 8 3PY -0.00096 -0.00026 -0.00019 0.00072 0.00088 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 -0.00846 -0.00014 -0.00042 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0.00119 -0.00022 0.00000 0.00000 -0.00082 79 2S -0.01939 -0.00815 -0.00001 0.00000 0.00855 80 2PX 0.02138 -0.00480 0.00002 0.00000 0.00095 81 2PY 0.00002 -0.00002 0.03200 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.02891 0.00000 83 3S -0.06964 -0.00628 -0.00004 0.00000 0.01190 84 3PX 0.03800 -0.00152 0.00003 0.00000 0.00035 85 3PY 0.00007 -0.00003 0.07311 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.06201 0.00000 87 4XX 0.00531 -0.00170 0.00001 0.00000 -0.00011 88 4YY -0.00036 0.00094 0.00000 0.00000 -0.00014 89 4ZZ -0.00045 0.00083 0.00000 0.00000 -0.00010 90 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00219 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00133 -0.00047 -0.00142 -0.00017 -0.00001 94 2S -0.00658 -0.00122 -0.00022 -0.00048 -0.00011 95 9 H 1S -0.00343 -0.00155 -0.00283 0.00000 -0.00001 96 2S -0.00433 -0.00107 0.00318 0.00000 -0.00010 97 10 H 1S -0.00133 -0.00047 -0.00142 -0.00017 -0.00001 98 2S -0.00658 -0.00122 -0.00022 -0.00048 -0.00011 71 72 73 74 75 71 4YY 0.00255 72 4ZZ 0.00038 0.00161 73 4XY 0.00000 0.00000 0.00640 74 4XZ 0.00000 0.00000 0.00000 0.00306 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 79 2S -0.00077 -0.00053 0.00000 0.00000 0.00000 80 2PX -0.00171 -0.00120 -0.00001 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00993 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00663 0.00001 83 3S -0.00281 -0.00180 0.00000 0.00000 0.00000 84 3PX -0.00518 -0.00354 0.00000 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00991 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00656 0.00001 87 4XX -0.00029 -0.00025 0.00000 0.00000 0.00000 88 4YY 0.00009 0.00002 0.00000 0.00000 0.00000 89 4ZZ 0.00002 0.00006 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00072 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 93 8 H 1S 0.00005 0.00000 0.00000 0.00002 0.00003 94 2S 0.00035 0.00004 -0.00016 0.00006 0.00014 95 9 H 1S 0.00011 0.00000 -0.00004 0.00000 0.00000 96 2S 0.00023 0.00014 -0.00028 0.00000 0.00000 97 10 H 1S 0.00005 0.00000 0.00000 0.00002 0.00003 98 2S 0.00035 0.00004 -0.00016 0.00006 0.00014 76 77 78 79 80 76 6 H 1S 0.21493 77 2S 0.10082 0.12322 78 7 O 1S 0.00000 0.00000 2.07825 79 2S 0.00000 0.00000 -0.04239 0.50013 80 2PX 0.00000 0.00000 0.00000 0.00000 0.58860 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 -0.03996 0.44794 0.00000 84 3PX 0.00000 -0.00003 0.00000 0.00000 0.15894 85 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00035 -0.00622 0.00000 88 4YY 0.00000 0.00000 -0.00040 -0.00590 0.00000 89 4ZZ 0.00000 0.00000 -0.00045 -0.00411 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 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 94 2S 0.00001 0.00062 0.00000 0.00004 -0.00003 95 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00011 -0.00001 0.00013 -0.00025 97 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 98 2S 0.00001 0.00062 0.00000 0.00004 -0.00003 81 82 83 84 85 81 2PY 0.79881 82 2PZ 0.00000 0.60374 83 3S 0.00000 0.00000 0.73563 84 3PX 0.00000 0.00000 0.00000 0.17314 85 3PY 0.26926 0.00000 0.00000 0.00000 0.36241 86 3PZ 0.00000 0.19938 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.01671 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00767 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00493 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 8 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 94 2S 0.00013 -0.00012 0.00024 -0.00021 0.00094 95 9 H 1S 0.00000 0.00000 -0.00010 -0.00013 0.00007 96 2S 0.00082 0.00000 0.00055 -0.00131 0.00484 97 10 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 98 2S 0.00013 -0.00012 0.00024 -0.00020 0.00094 86 87 88 89 90 86 3PZ 0.26393 87 4XX 0.00000 0.00328 88 4YY 0.00000 -0.00007 0.00053 89 4ZZ 0.00000 -0.00009 0.00015 0.00039 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00179 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 8 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 94 2S -0.00082 -0.00001 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00004 0.00002 0.00001 0.00001 97 10 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 98 2S -0.00082 -0.00001 0.00001 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00220 92 4YZ 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.20823 94 2S -0.00001 0.00000 0.09252 0.10749 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20377 96 2S 0.00000 0.00000 -0.00001 -0.00016 0.05848 97 10 H 1S 0.00000 0.00000 -0.00031 -0.00482 0.00000 98 2S -0.00001 0.00000 -0.00482 -0.01180 0.00000 96 97 98 96 2S 0.05781 97 10 H 1S -0.00001 0.20823 98 2S -0.00016 0.09253 0.10750 Gross orbital populations: 1 1 1 N 1S 1.99160 2 2S 0.77699 3 2PX 0.74651 4 2PY 0.82215 5 2PZ 0.97904 6 3S 0.79748 7 3PX 0.29006 8 3PY 0.35069 9 3PZ 0.68041 10 4XX 0.01048 11 4YY 0.02326 12 4ZZ -0.02560 13 4XY 0.01578 14 4XZ 0.00727 15 4YZ 0.00205 16 2 N 1S 1.99239 17 2S 0.83609 18 2PX 0.75737 19 2PY 0.91476 20 2PZ 0.67573 21 3S 0.92737 22 3PX 0.28303 23 3PY 0.36090 24 3PZ 0.44537 25 4XX 0.00223 26 4YY -0.00316 27 4ZZ -0.01743 28 4XY 0.00842 29 4XZ 0.00874 30 4YZ 0.01132 31 3 C 1S 1.99167 32 2S 0.71680 33 2PX 0.75248 34 2PY 0.72648 35 2PZ 0.57760 36 3S 0.45809 37 3PX 0.18440 38 3PY 0.11023 39 3PZ 0.38467 40 4XX 0.01520 41 4YY 0.00646 42 4ZZ -0.02526 43 4XY 0.01842 44 4XZ 0.00208 45 4YZ 0.01002 46 4 C 1S 1.99211 47 2S 0.67883 48 2PX 0.69381 49 2PY 0.72778 50 2PZ 0.72657 51 3S 0.63739 52 3PX 0.25874 53 3PY 0.32850 54 3PZ 0.38199 55 4XX -0.00685 56 4YY 0.00163 57 4ZZ 0.00721 58 4XY 0.01027 59 4XZ 0.00411 60 4YZ 0.00971 61 5 C 1S 1.99209 62 2S 0.72824 63 2PX 0.75371 64 2PY 0.69170 65 2PZ 0.51847 66 3S 0.26800 67 3PX -0.02596 68 3PY 0.11340 69 3PZ 0.28622 70 4XX 0.01697 71 4YY -0.00742 72 4ZZ -0.02957 73 4XY 0.05166 74 4XZ 0.02305 75 4YZ 0.00781 76 6 H 1S 0.52826 77 2S 0.30665 78 7 O 1S 1.99239 79 2S 0.90292 80 2PX 0.90602 81 2PY 1.10703 82 2PZ 0.86270 83 3S 1.04630 84 3PX 0.44278 85 3PY 0.67055 86 3PZ 0.56240 87 4XX 0.00009 88 4YY -0.01470 89 4ZZ -0.01046 90 4XY 0.00721 91 4XZ 0.01053 92 4YZ 0.00004 93 8 H 1S 0.51495 94 2S 0.27888 95 9 H 1S 0.50122 96 2S 0.14960 97 10 H 1S 0.51495 98 2S 0.27889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.036668 0.201687 -0.084037 -0.172398 0.244782 0.005972 2 N 0.201687 6.604497 0.543795 -0.036950 -0.040035 -0.044226 3 C -0.084037 0.543795 4.884769 0.303284 -0.055115 0.376647 4 C -0.172398 -0.036950 0.303284 5.430940 0.328433 -0.046054 5 C 0.244782 -0.040035 -0.055115 0.328433 4.350613 0.001633 6 H 0.005972 -0.044226 0.376647 -0.046054 0.001633 0.539790 7 O -0.076360 0.003304 0.002148 -0.068857 0.615375 -0.000036 8 H 0.003527 0.000947 -0.023335 0.351670 -0.018461 0.000653 9 H 0.304802 -0.030830 0.004505 0.010062 -0.020404 -0.000121 10 H 0.003528 0.000947 -0.023333 0.351664 -0.018460 0.000652 7 8 9 10 1 N -0.076360 0.003527 0.304802 0.003528 2 N 0.003304 0.000947 -0.030830 0.000947 3 C 0.002148 -0.023335 0.004505 -0.023333 4 C -0.068857 0.351670 0.010062 0.351664 5 C 0.615375 -0.018461 -0.020404 -0.018460 6 H -0.000036 0.000653 -0.000121 0.000652 7 O 8.005650 -0.000017 0.004618 -0.000016 8 H -0.000017 0.500770 -0.000173 -0.021746 9 H 0.004618 -0.000173 0.378533 -0.000173 10 H -0.000016 -0.021746 -0.000173 0.500778 Mulliken atomic charges: 1 1 N -0.468171 2 N -0.203135 3 C 0.070673 4 C -0.451796 5 C 0.611639 6 H 0.165091 7 O -0.485809 8 H 0.206166 9 H 0.349182 10 H 0.206160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.118989 2 N -0.203135 3 C 0.235763 4 C -0.039470 5 C 0.611639 6 H 0.000000 7 O -0.485809 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.533003 2 N -0.014224 3 C 0.113168 4 C -0.113725 5 C 0.920274 6 H 0.036115 7 O -0.749225 8 H 0.053892 9 H 0.232837 10 H 0.053891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.300166 2 N -0.014224 3 C 0.149283 4 C -0.005943 5 C 0.920274 6 H 0.000000 7 O -0.749225 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.5539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0273 Y= 0.9342 Z= 0.0000 Tot= 2.2321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1136 YY= -28.3849 ZZ= -33.5711 XY= -4.3359 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4237 YY= 6.3050 ZZ= 1.1187 XY= -4.3359 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3300 YYY= -8.6162 ZZZ= 0.0001 XYY= 6.0123 XXY= 5.2590 XXZ= 0.0001 XZZ= 3.3077 YZZ= 1.2612 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5954 YYYY= -154.6035 ZZZZ= -36.0216 XXXY= -17.1891 XXXZ= -0.0004 YYYX= -8.4002 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -91.4254 XXZZ= -64.2679 YYZZ= -34.5959 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.2503 N-N= 2.238478369104D+02 E-N=-1.150867838827D+03 KE= 2.986893064446D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.12864 29.02585 2 (A)--O -14.39855 21.95595 3 (A)--O -14.38560 21.96357 4 (A)--O -10.30267 15.88619 5 (A)--O -10.23919 15.87895 6 (A)--O -10.21852 15.88262 7 (A)--O -1.06235 2.14709 8 (A)--O -1.01631 2.43259 9 (A)--O -0.83626 2.03607 10 (A)--O -0.77690 1.69813 11 (A)--O -0.62602 1.62743 12 (A)--O -0.61633 1.48109 13 (A)--O -0.50403 1.77645 14 (A)--O -0.48796 1.06966 15 (A)--O -0.45862 1.67032 16 (A)--O -0.44786 1.46970 17 (A)--O -0.41700 2.13577 18 (A)--O -0.40090 1.33965 19 (A)--O -0.36363 1.71437 20 (A)--O -0.32076 1.99803 21 (A)--O -0.25657 2.29765 22 (A)--O -0.24635 1.85751 23 (A)--V -0.03134 1.68627 24 (A)--V 0.03883 2.06256 25 (A)--V 0.08449 1.24314 26 (A)--V 0.11417 1.00907 27 (A)--V 0.13308 1.18867 28 (A)--V 0.14664 2.05884 29 (A)--V 0.16532 1.10704 30 (A)--V 0.20028 1.90947 31 (A)--V 0.27236 2.36204 32 (A)--V 0.30543 2.02733 33 (A)--V 0.33054 1.83772 34 (A)--V 0.40886 2.39648 35 (A)--V 0.52421 2.09823 36 (A)--V 0.53526 2.02826 37 (A)--V 0.56522 2.08661 38 (A)--V 0.57388 2.03545 39 (A)--V 0.59346 1.96972 40 (A)--V 0.60101 2.38423 41 (A)--V 0.65654 3.06047 42 (A)--V 0.67456 3.13830 43 (A)--V 0.69721 2.52665 44 (A)--V 0.71132 2.35077 45 (A)--V 0.74128 2.39906 46 (A)--V 0.77785 2.37139 47 (A)--V 0.80028 2.66588 48 (A)--V 0.82160 2.41889 49 (A)--V 0.83562 2.40230 50 (A)--V 0.83683 2.48022 51 (A)--V 0.86925 2.50470 52 (A)--V 0.89231 2.83626 53 (A)--V 0.91120 2.64674 54 (A)--V 0.93410 2.52532 55 (A)--V 1.03640 3.38802 56 (A)--V 1.06473 2.99236 57 (A)--V 1.16123 2.69135 58 (A)--V 1.19532 2.47059 59 (A)--V 1.31148 2.38965 60 (A)--V 1.33300 2.51220 61 (A)--V 1.36493 2.51321 62 (A)--V 1.42930 2.61574 63 (A)--V 1.44117 2.76783 64 (A)--V 1.48760 2.77224 65 (A)--V 1.52315 2.67679 66 (A)--V 1.68826 3.06743 67 (A)--V 1.72325 3.19590 68 (A)--V 1.75940 2.96557 69 (A)--V 1.76579 2.83717 70 (A)--V 1.80471 3.01672 71 (A)--V 1.87173 3.10438 72 (A)--V 1.88404 3.34719 73 (A)--V 1.93497 3.44956 74 (A)--V 2.00704 3.42502 75 (A)--V 2.02408 3.30588 76 (A)--V 2.12142 3.96673 77 (A)--V 2.16568 3.42347 78 (A)--V 2.17143 3.93460 79 (A)--V 2.24641 3.81197 80 (A)--V 2.28400 3.59347 81 (A)--V 2.35602 3.96672 82 (A)--V 2.37866 3.65155 83 (A)--V 2.49502 4.31254 84 (A)--V 2.51779 3.80923 85 (A)--V 2.58145 4.29946 86 (A)--V 2.64055 4.27978 87 (A)--V 2.67317 3.95832 88 (A)--V 2.79932 4.58407 89 (A)--V 2.84410 4.81721 90 (A)--V 2.93428 4.70770 91 (A)--V 3.02556 5.18430 92 (A)--V 3.13347 4.89204 93 (A)--V 3.71136 9.92593 94 (A)--V 3.98921 10.27514 95 (A)--V 4.05953 10.19371 96 (A)--V 4.11960 10.24636 97 (A)--V 4.35216 10.62713 98 (A)--V 4.61094 11.07387 Total kinetic energy from orbitals= 2.986893064446D+02 Exact polarizability: 53.524 -3.209 47.952 0.000 0.000 24.190 Approx polarizability: 85.931 -4.524 78.726 0.000 0.000 35.857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000058120 0.000007550 -0.000378299 2 7 0.000049339 -0.000005198 0.000331568 3 6 -0.000140431 0.000002446 -0.000238782 4 6 0.000006367 0.000005587 -0.000009303 5 6 0.000146537 -0.000020113 -0.000020532 6 1 0.000016515 0.000001438 -0.000019043 7 8 -0.000046724 0.000007067 0.000197709 8 1 -0.000019719 0.000005545 0.000013185 9 1 -0.000051572 0.000001386 0.000106814 10 1 -0.000018431 -0.000005709 0.000016682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378299 RMS 0.000117675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000058( 1) 0.000008( 11) -0.000378( 21) 2 N 0.000049( 2) -0.000005( 12) 0.000332( 22) 3 C -0.000140( 3) 0.000002( 13) -0.000239( 23) 4 C 0.000006( 4) 0.000006( 14) -0.000009( 24) 5 C 0.000147( 5) -0.000020( 15) -0.000021( 25) 6 H 0.000017( 6) 0.000001( 16) -0.000019( 26) 7 O -0.000047( 7) 0.000007( 17) 0.000198( 27) 8 H -0.000020( 8) 0.000006( 18) 0.000013( 28) 9 H -0.000052( 9) 0.000001( 19) 0.000107( 29) 10 H -0.000018( 10) -0.000006( 20) 0.000017( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000378299 RMS 0.000117675 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.423984764 A.U. after 11 cycles Convg = 0.2201D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13042 -14.39845 -14.38300 -10.30380 -10.23674 Alpha occ. eigenvalues -- -10.21816 -1.06269 -1.01679 -0.83514 -0.77639 Alpha occ. eigenvalues -- -0.62567 -0.61466 -0.50351 -0.48767 -0.45725 Alpha occ. eigenvalues -- -0.44760 -0.41846 -0.40061 -0.36401 -0.31885 Alpha occ. eigenvalues -- -0.25779 -0.24585 Alpha virt. eigenvalues -- -0.03007 0.03891 0.08429 0.11397 0.13895 Alpha virt. eigenvalues -- 0.14767 0.16534 0.20158 0.27267 0.30563 Alpha virt. eigenvalues -- 0.33041 0.41032 0.52481 0.53565 0.56525 Alpha virt. eigenvalues -- 0.57526 0.59427 0.60381 0.65575 0.67602 Alpha virt. eigenvalues -- 0.69801 0.71197 0.74192 0.77636 0.80252 Alpha virt. eigenvalues -- 0.82371 0.83708 0.83886 0.86929 0.89358 Alpha virt. eigenvalues -- 0.91194 0.93481 1.03308 1.06177 1.16101 Alpha virt. eigenvalues -- 1.19556 1.31305 1.33289 1.36498 1.43066 Alpha virt. eigenvalues -- 1.44274 1.48913 1.52302 1.68872 1.72360 Alpha virt. eigenvalues -- 1.75739 1.76391 1.80262 1.87186 1.88479 Alpha virt. eigenvalues -- 1.93572 2.00692 2.02432 2.12210 2.16564 Alpha virt. eigenvalues -- 2.17222 2.24757 2.28429 2.35553 2.38052 Alpha virt. eigenvalues -- 2.49590 2.51919 2.58281 2.64191 2.67158 Alpha virt. eigenvalues -- 2.80051 2.84394 2.93473 3.02382 3.13296 Alpha virt. eigenvalues -- 3.71291 3.98986 4.05911 4.12034 4.35256 Alpha virt. eigenvalues -- 4.60993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.035294 0.198439 -0.082433 -0.171811 0.247084 0.005956 2 N 0.198439 6.601547 0.544103 -0.036426 -0.039733 -0.043150 3 C -0.082433 0.544103 4.880586 0.302817 -0.056588 0.377842 4 C -0.171811 -0.036426 0.302817 5.429795 0.330407 -0.045876 5 C 0.247084 -0.039733 -0.056588 0.330407 4.351984 0.001606 6 H 0.005956 -0.043150 0.377842 -0.045876 0.001606 0.527730 7 O -0.076526 0.003289 0.002175 -0.069013 0.613854 -0.000036 8 H 0.003538 0.000893 -0.022872 0.351220 -0.018717 0.000661 9 H 0.305069 -0.030863 0.004506 0.010055 -0.021232 -0.000121 10 H 0.003539 0.000893 -0.022871 0.351214 -0.018716 0.000661 7 8 9 10 1 N -0.076526 0.003538 0.305069 0.003539 2 N 0.003289 0.000893 -0.030863 0.000893 3 C 0.002175 -0.022872 0.004506 -0.022871 4 C -0.069013 0.351220 0.010055 0.351214 5 C 0.613854 -0.018717 -0.021232 -0.018716 6 H -0.000036 0.000661 -0.000121 0.000661 7 O 8.017804 0.000006 0.004653 0.000007 8 H 0.000006 0.502040 -0.000174 -0.021959 9 H 0.004653 -0.000174 0.380778 -0.000174 10 H 0.000007 -0.021959 -0.000174 0.502047 Mulliken atomic charges: 1 1 N -0.468150 2 N -0.198992 3 C 0.072734 4 C -0.452382 5 C 0.610052 6 H 0.174727 7 O -0.496215 8 H 0.205365 9 H 0.347502 10 H 0.205360 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.120648 2 N -0.198992 3 C 0.247461 4 C -0.041658 5 C 0.610052 6 H 0.000000 7 O -0.496215 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.529456 2 N -0.014239 3 C 0.116020 4 C -0.112582 5 C 0.923422 6 H 0.044805 7 O -0.765393 8 H 0.053249 9 H 0.230924 10 H 0.053248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.298532 2 N -0.014239 3 C 0.160826 4 C -0.006084 5 C 0.923422 6 H 0.000000 7 O -0.765393 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.5084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2839 Y= 0.9493 Z= 0.0000 Tot= 2.4733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0748 YY= -28.3680 ZZ= -33.5656 XY= -4.3914 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4053 YY= 6.3014 ZZ= 1.1039 XY= -4.3914 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8641 YYY= -8.5768 ZZZ= 0.0001 XYY= 5.7559 XXY= 5.3899 XXZ= 0.0001 XZZ= 3.1885 YZZ= 1.2625 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.0464 YYYY= -154.6504 ZZZZ= -36.0117 XXXY= -17.6510 XXXZ= -0.0004 YYYX= -8.5153 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -91.1662 XXZZ= -64.2321 YYZZ= -34.5962 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.2181 N-N= 2.238478369104D+02 E-N=-1.150888063029D+03 KE= 2.986920282081D+02 Exact polarizability: 53.338 -3.078 47.939 0.000 0.000 24.192 Approx polarizability: 85.493 -4.168 78.695 0.000 0.000 35.860 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002074206 0.001252273 -0.000007590 2 7 -0.001007181 0.000572558 0.000005162 3 6 -0.000303326 -0.000594130 -0.000002421 4 6 0.000411151 -0.000411928 -0.000005622 5 6 -0.003135118 -0.000762205 0.000020106 6 1 0.000115148 -0.000013532 -0.000001439 7 8 0.002515381 0.000008274 -0.000006975 8 1 -0.000157271 -0.000014926 0.000020893 9 1 -0.000352550 -0.000023447 -0.000001385 10 1 -0.000160439 -0.000012936 -0.000020728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135118 RMS 0.000911486 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.420970557 A.U. after 11 cycles Convg = 0.2152D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12691 -14.39868 -14.38820 -10.30153 -10.24165 Alpha occ. eigenvalues -- -10.21888 -1.06214 -1.01574 -0.83740 -0.77742 Alpha occ. eigenvalues -- -0.62641 -0.61802 -0.50466 -0.48828 -0.46021 Alpha occ. eigenvalues -- -0.44800 -0.41536 -0.40127 -0.36323 -0.32276 Alpha occ. eigenvalues -- -0.25526 -0.24682 Alpha virt. eigenvalues -- -0.03271 0.03882 0.08452 0.11436 0.12722 Alpha virt. eigenvalues -- 0.14568 0.16531 0.19893 0.27200 0.30519 Alpha virt. eigenvalues -- 0.33075 0.40744 0.52341 0.53482 0.56514 Alpha virt. eigenvalues -- 0.57268 0.59264 0.59827 0.65694 0.67331 Alpha virt. eigenvalues -- 0.69652 0.71062 0.74062 0.77918 0.79807 Alpha virt. eigenvalues -- 0.81935 0.83234 0.83659 0.86927 0.89116 Alpha virt. eigenvalues -- 0.91046 0.93360 1.03970 1.06767 1.16132 Alpha virt. eigenvalues -- 1.19522 1.30991 1.33307 1.36486 1.42791 Alpha virt. eigenvalues -- 1.43961 1.48611 1.52329 1.68777 1.72286 Alpha virt. eigenvalues -- 1.76140 1.76764 1.80678 1.87161 1.88330 Alpha virt. eigenvalues -- 1.93419 2.00715 2.02385 2.12074 2.16571 Alpha virt. eigenvalues -- 2.17063 2.24526 2.28371 2.35649 2.37680 Alpha virt. eigenvalues -- 2.49412 2.51640 2.58009 2.63920 2.67477 Alpha virt. eigenvalues -- 2.79809 2.84423 2.93383 3.02734 3.13399 Alpha virt. eigenvalues -- 3.70977 3.98851 4.05990 4.11894 4.35177 Alpha virt. eigenvalues -- 4.61195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.038131 0.204833 -0.085621 -0.173009 0.242415 0.005987 2 N 0.204833 6.607665 0.543416 -0.037469 -0.040326 -0.045343 3 C -0.085621 0.543416 4.889254 0.303628 -0.053635 0.375242 4 C -0.173009 -0.037469 0.303628 5.432263 0.326401 -0.046225 5 C 0.242415 -0.040326 -0.053635 0.326401 4.349599 0.001658 6 H 0.005987 -0.045343 0.375242 -0.046225 0.001658 0.552226 7 O -0.076180 0.003318 0.002121 -0.068694 0.616739 -0.000037 8 H 0.003516 0.001001 -0.023794 0.352114 -0.018208 0.000644 9 H 0.304525 -0.030800 0.004505 0.010069 -0.019590 -0.000121 10 H 0.003517 0.001001 -0.023793 0.352107 -0.018208 0.000643 7 8 9 10 1 N -0.076180 0.003516 0.304525 0.003517 2 N 0.003318 0.001001 -0.030800 0.001001 3 C 0.002121 -0.023794 0.004505 -0.023793 4 C -0.068694 0.352114 0.010069 0.352107 5 C 0.616739 -0.018208 -0.019590 -0.018208 6 H -0.000037 0.000644 -0.000121 0.000643 7 O 7.993597 -0.000041 0.004584 -0.000040 8 H -0.000041 0.499507 -0.000173 -0.021537 9 H 0.004584 -0.000173 0.376302 -0.000173 10 H -0.000040 -0.021537 -0.000173 0.499515 Mulliken atomic charges: 1 1 N -0.468115 2 N -0.207296 3 C 0.068676 4 C -0.451185 5 C 0.613153 6 H 0.155326 7 O -0.475367 8 H 0.206972 9 H 0.350870 10 H 0.206966 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.117244 2 N -0.207296 3 C 0.224002 4 C -0.037247 5 C 0.613153 6 H 0.000000 7 O -0.475367 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.536356 2 N -0.014204 3 C 0.110347 4 C -0.114995 5 C 0.916985 6 H 0.027314 7 O -0.733022 8 H 0.054585 9 H 0.234764 10 H 0.054583 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.301592 2 N -0.014204 3 C 0.137661 4 C -0.005827 5 C 0.916985 6 H 0.000000 7 O -0.733022 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.6014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7697 Y= 0.9184 Z= 0.0000 Tot= 1.9938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1549 YY= -28.4017 ZZ= -33.5769 XY= -4.2797 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4437 YY= 6.3095 ZZ= 1.1342 XY= -4.2797 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7870 YYY= -8.6571 ZZZ= 0.0001 XYY= 6.2703 XXY= 5.1252 XXZ= 0.0001 XZZ= 3.4275 YZZ= 1.2595 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.1762 YYYY= -154.5571 ZZZZ= -36.0320 XXXY= -16.7180 XXXZ= -0.0004 YYYX= -8.2833 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -91.6894 XXZZ= -64.3058 YYZZ= -34.5956 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.2829 N-N= 2.238478369104D+02 E-N=-1.150847389182D+03 KE= 2.986865915606D+02 Exact polarizability: 53.722 -3.342 47.966 0.000 0.000 24.185 Approx polarizability: 86.402 -4.889 78.764 0.000 0.000 35.854 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001325969 -0.001287570 -0.000007480 2 7 0.000377426 -0.000368755 0.000005218 3 6 0.000717289 0.000230863 -0.000002469 4 6 -0.000391329 0.000427892 -0.000005551 5 6 0.003218215 0.001043637 0.000020130 6 1 -0.000106617 0.000046783 -0.000001435 7 8 -0.002859721 -0.000020228 -0.000007173 8 1 0.000124260 -0.000017664 -0.000030102 9 1 0.000125327 -0.000039273 -0.000001399 10 1 0.000121119 -0.000015685 0.000030260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218215 RMS 0.000899757 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.421773151 A.U. after 10 cycles Convg = 0.7443D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12907 -14.39774 -14.38575 -10.30315 -10.23960 Alpha occ. eigenvalues -- -10.22108 -1.06233 -1.01644 -0.83593 -0.77837 Alpha occ. eigenvalues -- -0.62639 -0.61633 -0.50473 -0.48942 -0.45935 Alpha occ. eigenvalues -- -0.44911 -0.41779 -0.40201 -0.36385 -0.32046 Alpha occ. eigenvalues -- -0.25699 -0.24619 Alpha virt. eigenvalues -- -0.03228 0.03853 0.08685 0.11173 0.13111 Alpha virt. eigenvalues -- 0.14612 0.16099 0.19849 0.27168 0.30472 Alpha virt. eigenvalues -- 0.32994 0.40831 0.52342 0.53315 0.56313 Alpha virt. eigenvalues -- 0.57300 0.59266 0.60150 0.65658 0.67496 Alpha virt. eigenvalues -- 0.69712 0.71128 0.74086 0.77664 0.80144 Alpha virt. eigenvalues -- 0.82180 0.83315 0.83552 0.86922 0.89269 Alpha virt. eigenvalues -- 0.90938 0.93329 1.03599 1.06466 1.16100 Alpha virt. eigenvalues -- 1.19584 1.31102 1.33287 1.36406 1.42988 Alpha virt. eigenvalues -- 1.44133 1.48737 1.52264 1.68727 1.72242 Alpha virt. eigenvalues -- 1.75899 1.76515 1.80448 1.87108 1.88308 Alpha virt. eigenvalues -- 1.93460 2.00673 2.02293 2.12150 2.16528 Alpha virt. eigenvalues -- 2.17101 2.24586 2.28272 2.35507 2.37852 Alpha virt. eigenvalues -- 2.49471 2.51774 2.58086 2.64066 2.67264 Alpha virt. eigenvalues -- 2.79922 2.84359 2.93448 3.02523 3.13336 Alpha virt. eigenvalues -- 3.71217 3.98954 4.05887 4.11888 4.35076 Alpha virt. eigenvalues -- 4.60998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.029850 0.202908 -0.082731 -0.173955 0.247477 0.006041 2 N 0.202908 6.594784 0.543358 -0.036105 -0.039296 -0.044162 3 C -0.082731 0.543358 4.888184 0.300615 -0.056277 0.376468 4 C -0.173955 -0.036105 0.300615 5.439936 0.326830 -0.047712 5 C 0.247477 -0.039296 -0.056277 0.326830 4.348713 0.001645 6 H 0.006041 -0.044162 0.376468 -0.047712 0.001645 0.545647 7 O -0.076317 0.003306 0.002140 -0.068894 0.615204 -0.000036 8 H 0.003574 0.000880 -0.023160 0.350328 -0.018152 0.000722 9 H 0.306259 -0.030394 0.004467 0.009856 -0.020684 -0.000120 10 H 0.003574 0.000880 -0.023158 0.350322 -0.018152 0.000722 7 8 9 10 1 N -0.076317 0.003574 0.306259 0.003574 2 N 0.003306 0.000880 -0.030394 0.000880 3 C 0.002140 -0.023160 0.004467 -0.023158 4 C -0.068894 0.350328 0.009856 0.350322 5 C 0.615204 -0.018152 -0.020684 -0.018152 6 H -0.000036 0.000722 -0.000120 0.000722 7 O 8.005705 0.000022 0.004380 0.000023 8 H 0.000022 0.509049 -0.000170 -0.023010 9 H 0.004380 -0.000170 0.370384 -0.000170 10 H 0.000023 -0.023010 -0.000170 0.509058 Mulliken atomic charges: 1 1 N -0.466680 2 N -0.196160 3 C 0.070094 4 C -0.451221 5 C 0.612693 6 H 0.160785 7 O -0.485532 8 H 0.199917 9 H 0.356192 10 H 0.199912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.110488 2 N -0.196160 3 C 0.230879 4 C -0.051392 5 C 0.612693 6 H 0.000000 7 O -0.485532 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.535375 2 N -0.002181 3 C 0.106834 4 C -0.109177 5 C 0.920885 6 H 0.032732 7 O -0.749618 8 H 0.047324 9 H 0.241251 10 H 0.047323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.294124 2 N -0.002181 3 C 0.139566 4 C -0.014529 5 C 0.920885 6 H 0.000000 7 O -0.749618 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.6324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0118 Y= 0.7039 Z= 0.0000 Tot= 2.1314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1464 YY= -28.4243 ZZ= -33.6044 XY= -4.2626 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4214 YY= 6.3007 ZZ= 1.1206 XY= -4.2626 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1718 YYY= -9.5796 ZZZ= 0.0001 XYY= 6.0498 XXY= 4.9026 XXZ= 0.0001 XZZ= 3.3190 YZZ= 1.0886 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.0176 YYYY= -154.8886 ZZZZ= -36.1318 XXXY= -16.7934 XXXZ= -0.0004 YYYX= -8.2540 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -91.4861 XXZZ= -64.3048 YYZZ= -34.7660 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.2946 N-N= 2.238478369104D+02 E-N=-1.150843391731D+03 KE= 2.986877573974D+02 Exact polarizability: 53.658 -3.222 47.911 0.000 0.000 24.248 Approx polarizability: 86.252 -4.567 78.739 0.000 0.000 35.933 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000093948 0.000677604 -0.000007582 2 7 0.000696540 0.000576036 0.000005217 3 6 -0.000078932 -0.000460102 -0.000002452 4 6 -0.000138218 0.000542420 -0.000005538 5 6 -0.000123043 -0.001355018 0.000020109 6 1 -0.000041788 -0.000078327 -0.000001436 7 8 -0.000193554 0.000830751 -0.000007065 8 1 0.000034382 -0.000131809 0.000125181 9 1 -0.000092673 -0.000471748 -0.000001392 10 1 0.000031234 -0.000129808 -0.000125040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355018 RMS 0.000395909 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.423162268 A.U. after 10 cycles Convg = 0.7219D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12824 -14.39939 -14.38546 -10.30219 -10.23880 Alpha occ. eigenvalues -- -10.21599 -1.06239 -1.01619 -0.83662 -0.77546 Alpha occ. eigenvalues -- -0.62569 -0.61635 -0.50336 -0.48658 -0.45794 Alpha occ. eigenvalues -- -0.44656 -0.41621 -0.39976 -0.36342 -0.32106 Alpha occ. eigenvalues -- -0.25615 -0.24652 Alpha virt. eigenvalues -- -0.03043 0.03910 0.08103 0.11743 0.13523 Alpha virt. eigenvalues -- 0.14712 0.16966 0.20209 0.27302 0.30613 Alpha virt. eigenvalues -- 0.33111 0.40941 0.52498 0.53727 0.56731 Alpha virt. eigenvalues -- 0.57476 0.59428 0.60054 0.65645 0.67415 Alpha virt. eigenvalues -- 0.69737 0.71123 0.74179 0.77903 0.79909 Alpha virt. eigenvalues -- 0.82109 0.83590 0.84053 0.86912 0.89160 Alpha virt. eigenvalues -- 0.91353 0.93500 1.03679 1.06480 1.16146 Alpha virt. eigenvalues -- 1.19480 1.31192 1.33310 1.36579 1.42870 Alpha virt. eigenvalues -- 1.44100 1.48782 1.52367 1.68924 1.72405 Alpha virt. eigenvalues -- 1.75979 1.76642 1.80492 1.87237 1.88497 Alpha virt. eigenvalues -- 1.93533 2.00732 2.02522 2.12134 2.16606 Alpha virt. eigenvalues -- 2.17185 2.24694 2.28527 2.35695 2.37881 Alpha virt. eigenvalues -- 2.49531 2.51784 2.58201 2.64044 2.67369 Alpha virt. eigenvalues -- 2.79940 2.84461 2.93407 3.02587 3.13358 Alpha virt. eigenvalues -- 3.71053 3.98885 4.06017 4.12033 4.35355 Alpha virt. eigenvalues -- 4.61189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.043628 0.200445 -0.085329 -0.170817 0.242029 0.005904 2 N 0.200445 6.614411 0.544031 -0.037755 -0.040786 -0.044293 3 C -0.085329 0.544031 4.881678 0.305765 -0.053929 0.376805 4 C -0.170817 -0.037755 0.305765 5.422536 0.329813 -0.044439 5 C 0.242029 -0.040786 -0.053929 0.329813 4.352760 0.001624 6 H 0.005904 -0.044293 0.376805 -0.044439 0.001624 0.534011 7 O -0.076412 0.003301 0.002158 -0.068833 0.615514 -0.000037 8 H 0.003481 0.001012 -0.023502 0.352904 -0.018759 0.000585 9 H 0.303151 -0.031276 0.004544 0.010273 -0.020103 -0.000121 10 H 0.003482 0.001013 -0.023501 0.352898 -0.018758 0.000585 7 8 9 10 1 N -0.076412 0.003481 0.303151 0.003482 2 N 0.003301 0.001012 -0.031276 0.001013 3 C 0.002158 -0.023502 0.004544 -0.023501 4 C -0.068833 0.352904 0.010273 0.352898 5 C 0.615514 -0.018759 -0.020103 -0.018758 6 H -0.000037 0.000585 -0.000121 0.000585 7 O 8.005613 -0.000055 0.004865 -0.000054 8 H -0.000055 0.492638 -0.000177 -0.020513 9 H 0.004865 -0.000177 0.386960 -0.000177 10 H -0.000054 -0.020513 -0.000177 0.492645 Mulliken atomic charges: 1 1 N -0.469564 2 N -0.210104 3 C 0.071279 4 C -0.452345 5 C 0.610594 6 H 0.169377 7 O -0.486062 8 H 0.212385 9 H 0.342060 10 H 0.212380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.127503 2 N -0.210104 3 C 0.240656 4 C -0.027581 5 C 0.610594 6 H 0.000000 7 O -0.486062 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.530542 2 N -0.026224 3 C 0.119545 4 C -0.118382 5 C 0.919737 6 H 0.039518 7 O -0.748844 8 H 0.060467 9 H 0.224260 10 H 0.060466 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.306283 2 N -0.026224 3 C 0.159063 4 C 0.002551 5 C 0.919737 6 H 0.000000 7 O -0.748844 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.4777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0426 Y= 1.1646 Z= 0.0000 Tot= 2.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0807 YY= -28.3482 ZZ= -33.5383 XY= -4.4088 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4249 YY= 6.3075 ZZ= 1.1174 XY= -4.4088 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4867 YYY= -7.6505 ZZZ= 0.0001 XYY= 5.9744 XXY= 5.6151 XXZ= 0.0001 XZZ= 3.2965 YZZ= 1.4333 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.1731 YYYY= -154.3444 ZZZZ= -35.9131 XXXY= -17.5827 XXXZ= -0.0004 YYYX= -8.5440 YYYZ= -0.0006 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -91.3680 XXZZ= -64.2316 YYZZ= -34.4291 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.2061 N-N= 2.238478369104D+02 E-N=-1.150891861969D+03 KE= 2.986908395176D+02 Exact polarizability: 53.393 -3.195 47.999 0.000 0.000 24.129 Approx polarizability: 85.618 -4.478 78.725 0.000 0.000 35.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000847474 -0.000709505 -0.000007488 2 7 -0.001329357 -0.000375241 0.000005162 3 6 0.000492039 0.000109366 -0.000002438 4 6 0.000144721 -0.000544699 -0.000005634 5 6 0.000238431 0.001632373 0.000020131 6 1 0.000081520 0.000110982 -0.000001437 7 8 -0.000214230 -0.000840771 -0.000007086 8 1 -0.000064604 0.000118226 -0.000126933 9 1 -0.000128228 0.000379073 -0.000001392 10 1 -0.000067766 0.000120195 0.000127115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632373 RMS 0.000497485 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.422425293 A.U. after 9 cycles Convg = 0.4160D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 8.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12865 -14.39855 -14.38560 -10.30267 -10.23920 Alpha occ. eigenvalues -- -10.21852 -1.06235 -1.01631 -0.83626 -0.77690 Alpha occ. eigenvalues -- -0.62602 -0.61634 -0.50404 -0.48796 -0.45862 Alpha occ. eigenvalues -- -0.44787 -0.41700 -0.40090 -0.36363 -0.32076 Alpha occ. eigenvalues -- -0.25657 -0.24635 Alpha virt. eigenvalues -- -0.03135 0.03882 0.08448 0.11405 0.13308 Alpha virt. eigenvalues -- 0.14664 0.16545 0.20028 0.27236 0.30542 Alpha virt. eigenvalues -- 0.33054 0.40886 0.52413 0.53533 0.56521 Alpha virt. eigenvalues -- 0.57384 0.59348 0.60101 0.65653 0.67456 Alpha virt. eigenvalues -- 0.69721 0.71133 0.74128 0.77785 0.80027 Alpha virt. eigenvalues -- 0.82159 0.83560 0.83681 0.86926 0.89232 Alpha virt. eigenvalues -- 0.91122 0.93410 1.03640 1.06473 1.16123 Alpha virt. eigenvalues -- 1.19532 1.31147 1.33299 1.36493 1.42930 Alpha virt. eigenvalues -- 1.44117 1.48760 1.52315 1.68826 1.72324 Alpha virt. eigenvalues -- 1.75939 1.76579 1.80470 1.87173 1.88404 Alpha virt. eigenvalues -- 1.93496 2.00703 2.02408 2.12142 2.16568 Alpha virt. eigenvalues -- 2.17143 2.24641 2.28400 2.35601 2.37866 Alpha virt. eigenvalues -- 2.49501 2.51779 2.58145 2.64055 2.67317 Alpha virt. eigenvalues -- 2.79931 2.84410 2.93428 3.02555 3.13347 Alpha virt. eigenvalues -- 3.71135 3.98921 4.05952 4.11960 4.35216 Alpha virt. eigenvalues -- 4.61094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.036691 0.201683 -0.084043 -0.172397 0.244758 0.005972 2 N 0.201683 6.604532 0.543757 -0.036943 -0.040038 -0.044228 3 C -0.084043 0.543757 4.884846 0.303267 -0.055109 0.376649 4 C -0.172397 -0.036943 0.303267 5.431019 0.328429 -0.046055 5 C 0.244758 -0.040038 -0.055109 0.328429 4.350708 0.001633 6 H 0.005972 -0.044228 0.376649 -0.046055 0.001633 0.539786 7 O -0.076355 0.003304 0.002148 -0.068856 0.615327 -0.000036 8 H 0.003622 0.000997 -0.024055 0.350760 -0.018966 0.000664 9 H 0.304803 -0.030831 0.004504 0.010062 -0.020403 -0.000121 10 H 0.003434 0.000897 -0.022627 0.352469 -0.017965 0.000640 7 8 9 10 1 N -0.076355 0.003622 0.304803 0.003434 2 N 0.003304 0.000997 -0.030831 0.000897 3 C 0.002148 -0.024055 0.004504 -0.022627 4 C -0.068856 0.350760 0.010062 0.352469 5 C 0.615327 -0.018966 -0.020403 -0.017965 6 H -0.000036 0.000664 -0.000121 0.000640 7 O 8.005684 -0.000001 0.004618 -0.000032 8 H -0.000001 0.510030 -0.000177 -0.021742 9 H 0.004618 -0.000177 0.378530 -0.000169 10 H -0.000032 -0.021742 -0.000169 0.491678 Mulliken atomic charges: 1 1 N -0.468169 2 N -0.203130 3 C 0.070664 4 C -0.451753 5 C 0.611627 6 H 0.165095 7 O -0.485801 8 H 0.198867 9 H 0.349185 10 H 0.213416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.118984 2 N -0.203130 3 C 0.235759 4 C -0.039470 5 C 0.611627 6 H 0.000000 7 O -0.485801 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.533045 2 N -0.014199 3 C 0.113165 4 C -0.113753 5 C 0.920326 6 H 0.036132 7 O -0.749241 8 H 0.048499 9 H 0.232841 10 H 0.059275 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.300203 2 N -0.014199 3 C 0.149296 4 C -0.005980 5 C 0.920326 6 H 0.000000 7 O -0.749241 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0273 Y= 0.9340 Z= -0.1162 Tot= 2.2351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1134 YY= -28.3852 ZZ= -33.5715 XY= -4.3360 XZ= 0.0140 YZ= -0.0659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4234 YY= 6.3048 ZZ= 1.1186 XY= -4.3360 XZ= 0.0140 YZ= -0.0659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3299 YYY= -8.6174 ZZZ= -0.1779 XYY= 6.0122 XXY= 5.2589 XXZ= -0.1786 XZZ= 3.3077 YZZ= 1.2607 YYZ= -0.2226 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5943 YYYY= -154.6064 ZZZZ= -36.0229 XXXY= -17.1892 XXXZ= 0.0283 YYYX= -8.4004 YYYZ= -0.3272 ZZZX= 0.0194 ZZZY= -0.1651 XXYY= -91.4255 XXZZ= -64.2683 YYZZ= -34.5972 XXYZ= -0.0280 YYXZ= 0.0303 ZZXY= 0.2503 N-N= 2.238478369104D+02 E-N=-1.150867728269D+03 KE= 2.986892833746D+02 Exact polarizability: 53.525 -3.208 47.952 0.004 0.059 24.189 Approx polarizability: 85.931 -4.524 78.726 -0.002 0.074 35.857 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000382105 -0.000021754 0.000620380 2 7 -0.000314088 0.000116131 0.000302478 3 6 0.000203445 -0.000186393 0.000150905 4 6 0.000008692 -0.000001456 -0.000305364 5 6 0.000051474 0.000139000 -0.000526866 6 1 0.000021381 0.000012585 -0.000222378 7 8 -0.000202310 -0.000005198 0.000717175 8 1 -0.000019187 0.000078791 -0.000037456 9 1 -0.000115061 -0.000028392 -0.000656918 10 1 -0.000016451 -0.000103314 -0.000041955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717175 RMS 0.000276791 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, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.8478369104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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 223.8478369104 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) = -301.422425263 A.U. after 9 cycles Convg = 0.4326D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 41.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12865 -14.39855 -14.38560 -10.30267 -10.23920 Alpha occ. eigenvalues -- -10.21852 -1.06235 -1.01631 -0.83626 -0.77690 Alpha occ. eigenvalues -- -0.62602 -0.61634 -0.50404 -0.48796 -0.45862 Alpha occ. eigenvalues -- -0.44787 -0.41700 -0.40090 -0.36363 -0.32076 Alpha occ. eigenvalues -- -0.25657 -0.24635 Alpha virt. eigenvalues -- -0.03135 0.03882 0.08448 0.11405 0.13308 Alpha virt. eigenvalues -- 0.14664 0.16545 0.20028 0.27236 0.30542 Alpha virt. eigenvalues -- 0.33054 0.40886 0.52413 0.53533 0.56521 Alpha virt. eigenvalues -- 0.57384 0.59348 0.60101 0.65653 0.67456 Alpha virt. eigenvalues -- 0.69721 0.71133 0.74128 0.77785 0.80027 Alpha virt. eigenvalues -- 0.82159 0.83560 0.83681 0.86926 0.89232 Alpha virt. eigenvalues -- 0.91122 0.93410 1.03640 1.06473 1.16123 Alpha virt. eigenvalues -- 1.19532 1.31147 1.33299 1.36493 1.42930 Alpha virt. eigenvalues -- 1.44117 1.48760 1.52315 1.68826 1.72324 Alpha virt. eigenvalues -- 1.75939 1.76579 1.80470 1.87173 1.88404 Alpha virt. eigenvalues -- 1.93496 2.00703 2.02408 2.12142 2.16568 Alpha virt. eigenvalues -- 2.17143 2.24641 2.28400 2.35601 2.37866 Alpha virt. eigenvalues -- 2.49501 2.51779 2.58145 2.64055 2.67317 Alpha virt. eigenvalues -- 2.79931 2.84410 2.93428 3.02555 3.13347 Alpha virt. eigenvalues -- 3.71135 3.98921 4.05952 4.11960 4.35216 Alpha virt. eigenvalues -- 4.61094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.036690 0.201683 -0.084043 -0.172397 0.244758 0.005972 2 N 0.201683 6.604532 0.543757 -0.036943 -0.040038 -0.044228 3 C -0.084043 0.543757 4.884845 0.303266 -0.055109 0.376649 4 C -0.172397 -0.036943 0.303266 5.431019 0.328428 -0.046054 5 C 0.244758 -0.040038 -0.055109 0.328428 4.350711 0.001633 6 H 0.005972 -0.044228 0.376649 -0.046054 0.001633 0.539785 7 O -0.076355 0.003304 0.002148 -0.068856 0.615327 -0.000036 8 H 0.003434 0.000897 -0.022628 0.352474 -0.017965 0.000640 9 H 0.304803 -0.030831 0.004504 0.010062 -0.020403 -0.000121 10 H 0.003623 0.000997 -0.024053 0.350754 -0.018965 0.000664 7 8 9 10 1 N -0.076355 0.003434 0.304803 0.003623 2 N 0.003304 0.000897 -0.030831 0.000997 3 C 0.002148 -0.022628 0.004504 -0.024053 4 C -0.068856 0.352474 0.010062 0.350754 5 C 0.615327 -0.017965 -0.020403 -0.018965 6 H -0.000036 0.000640 -0.000121 0.000664 7 O 8.005683 -0.000033 0.004618 0.000000 8 H -0.000033 0.491670 -0.000169 -0.021742 9 H 0.004618 -0.000169 0.378530 -0.000177 10 H 0.000000 -0.021742 -0.000177 0.510038 Mulliken atomic charges: 1 1 N -0.468168 2 N -0.203131 3 C 0.070664 4 C -0.451753 5 C 0.611624 6 H 0.165095 7 O -0.485800 8 H 0.213422 9 H 0.349185 10 H 0.198862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.118983 2 N -0.203131 3 C 0.235759 4 C -0.039469 5 C 0.611624 6 H 0.000000 7 O -0.485800 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.533044 2 N -0.014199 3 C 0.113165 4 C -0.113753 5 C 0.920324 6 H 0.036132 7 O -0.749240 8 H 0.059276 9 H 0.232842 10 H 0.048498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.300203 2 N -0.014199 3 C 0.149297 4 C -0.005979 5 C 0.920324 6 H 0.000000 7 O -0.749240 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 455.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0273 Y= 0.9340 Z= 0.1162 Tot= 2.2351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1134 YY= -28.3852 ZZ= -33.5715 XY= -4.3360 XZ= -0.0143 YZ= 0.0659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4234 YY= 6.3048 ZZ= 1.1186 XY= -4.3360 XZ= -0.0143 YZ= 0.0659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3299 YYY= -8.6174 ZZZ= 0.1782 XYY= 6.0122 XXY= 5.2589 XXZ= 0.1789 XZZ= 3.3077 YZZ= 1.2607 YYZ= 0.2234 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5942 YYYY= -154.6064 ZZZZ= -36.0229 XXXY= -17.1893 XXXZ= -0.0291 YYYX= -8.4004 YYYZ= 0.3261 ZZZX= -0.0192 ZZZY= 0.1654 XXYY= -91.4255 XXZZ= -64.2682 YYZZ= -34.5972 XXYZ= 0.0281 YYXZ= -0.0303 ZZXY= 0.2503 N-N= 2.238478369104D+02 E-N=-1.150867729702D+03 KE= 2.986892837695D+02 Exact polarizability: 53.525 -3.208 47.952 -0.004 -0.059 24.189 Approx polarizability: 85.931 -4.524 78.726 0.003 -0.074 35.857 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000382117 -0.000021752 -0.000635450 2 7 -0.000314062 0.000116136 -0.000292099 3 6 0.000203435 -0.000186362 -0.000155795 4 6 0.000008690 -0.000001489 0.000294190 5 6 0.000051332 0.000138958 0.000567104 6 1 0.000021386 0.000012580 0.000219505 7 8 -0.000202190 -0.000005192 -0.000731325 8 1 -0.000013302 -0.000105286 0.000042120 9 1 -0.000115059 -0.000028381 0.000654134 10 1 -0.000022347 0.000080788 0.000037614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731325 RMS 0.000280847 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= 6.5991322406D-04 Isotropic polarizability= 41.89 Bohr**3. 1 2 3 1 0.535263D+02 2 -0.320833D+01 0.479531D+02 3 0.128844D-04 -0.223183D-04 0.241883D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.0612161008D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 8.4632097511D-04 Max difference in off-diagonal hyperpolarizabilities= 4.3987214644D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.101790D+03 K= 2 block: 1 2 1 0.700674D+02 2 -0.717452D+01 -0.233139D+02 K= 3 block: 1 2 3 1 -0.336720D-02 2 -0.692296D-03 -0.113730D-02 3 0.203486D+01 0.314276D+02 -0.340474D-03 Full mass-weighted force constant matrix: Low frequencies --- -7.5370 -0.0010 -0.0009 -0.0004 7.3684 11.4318 Low frequencies --- 136.7205 401.5228 462.7817 Diagonal vibrational polarizability: 6.1388632 3.8647728 18.4591167 Diagonal vibrational hyperpolarizability: -23.7206421 6.3520286 -0.0020798 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 -- 136.7187 401.5220 462.7816 Red. masses -- 3.9216 1.4816 5.5875 Frc consts -- 0.0432 0.1407 0.7050 IR Inten -- 0.2885 54.6111 8.5958 Raman Activ -- 0.0001 2.0256 4.6495 Depolar (P) -- 0.7500 0.7500 0.6343 Depolar (U) -- 0.8571 0.8571 0.7763 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.32 0.00 0.00 0.09 0.10 0.21 0.00 2 7 0.00 0.00 -0.12 0.00 0.00 -0.12 0.12 -0.06 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 0.11 -0.10 -0.08 0.00 4 6 0.00 0.00 0.17 0.00 0.00 -0.03 -0.18 0.19 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.06 0.03 0.18 0.00 6 1 0.00 0.00 -0.44 0.00 0.00 0.12 -0.18 -0.25 0.00 7 8 0.00 0.00 -0.21 0.00 0.00 0.00 0.04 -0.39 0.00 8 1 -0.14 -0.28 0.41 0.12 0.34 -0.30 -0.35 0.23 0.00 9 1 0.00 0.00 -0.22 0.00 0.00 -0.71 0.34 0.29 0.00 10 1 0.14 0.28 0.41 -0.12 -0.34 -0.30 -0.35 0.23 0.00 4 5 6 A A A Frequencies -- 511.7089 585.7513 680.9427 Red. masses -- 1.7044 2.7737 8.3707 Frc consts -- 0.2629 0.5607 2.2868 IR Inten -- 72.6138 4.3649 16.7684 Raman Activ -- 0.1744 1.0306 7.4982 Depolar (P) -- 0.7500 0.7500 0.3037 Depolar (U) -- 0.8571 0.8571 0.4659 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.00 -0.13 0.08 -0.12 0.00 2 7 0.00 0.00 0.10 0.00 0.00 0.19 0.28 -0.03 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.19 0.29 0.00 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.14 0.19 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.24 -0.35 0.05 0.00 6 1 0.00 0.00 0.08 0.00 0.00 0.08 0.24 -0.14 0.00 7 8 0.00 0.00 0.10 0.00 0.00 -0.07 -0.45 -0.05 0.00 8 1 0.02 -0.33 0.18 -0.40 0.22 -0.06 0.30 0.12 0.02 9 1 0.00 0.00 -0.81 0.00 0.00 -0.65 0.37 -0.02 0.00 10 1 -0.02 0.33 0.18 0.40 -0.22 -0.06 0.30 0.12 -0.02 7 8 9 A A A Frequencies -- 796.3732 840.8071 902.9647 Red. masses -- 1.1558 5.5749 4.7147 Frc consts -- 0.4319 2.3221 2.2649 IR Inten -- 24.8612 28.8791 13.2995 Raman Activ -- 3.6867 2.5535 8.3260 Depolar (P) -- 0.7500 0.4693 0.2171 Depolar (U) -- 0.8571 0.6388 0.3568 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.06 -0.26 0.00 0.09 0.20 0.00 2 7 0.00 0.00 0.06 0.26 0.23 0.00 0.20 0.15 0.00 3 6 0.00 0.00 0.04 -0.10 0.17 0.00 -0.18 0.08 0.00 4 6 0.00 0.00 0.07 -0.29 0.12 0.00 -0.02 -0.39 0.00 5 6 0.00 0.00 -0.04 0.05 -0.22 0.00 -0.07 -0.01 0.00 6 1 0.00 0.00 -0.94 -0.29 -0.25 0.00 -0.22 -0.01 0.00 7 8 0.00 0.00 0.01 0.04 0.01 0.00 -0.09 -0.03 0.00 8 1 0.15 0.14 -0.06 -0.24 0.11 0.00 0.30 -0.44 -0.02 9 1 0.00 0.00 -0.12 -0.40 -0.42 0.00 0.13 0.22 0.00 10 1 -0.15 -0.14 -0.06 -0.24 0.11 0.00 0.30 -0.44 0.02 10 11 12 A A A Frequencies -- 967.9516 975.6504 1072.6481 Red. masses -- 2.4824 1.9044 3.6998 Frc consts -- 1.3703 1.0681 2.5081 IR Inten -- 0.0498 15.5469 22.2235 Raman Activ -- 0.5977 7.8513 1.0616 Depolar (P) -- 0.7500 0.3354 0.2774 Depolar (U) -- 0.8571 0.5023 0.4344 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.04 0.01 0.00 0.34 -0.08 0.00 2 7 0.00 0.00 -0.03 -0.03 0.04 0.00 -0.23 0.02 0.00 3 6 0.00 0.00 0.18 0.20 0.04 0.00 -0.11 0.11 0.00 4 6 0.00 0.00 -0.24 -0.13 -0.13 0.00 -0.01 0.05 0.00 5 6 0.00 0.00 0.21 -0.01 0.01 0.00 -0.03 -0.09 0.00 6 1 0.00 0.00 -0.45 0.40 0.45 0.00 -0.07 0.26 0.00 7 8 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.04 -0.02 0.00 8 1 -0.12 -0.53 0.19 -0.52 -0.03 0.00 0.16 0.02 0.00 9 1 0.00 0.00 -0.10 0.09 0.03 0.00 0.81 0.05 0.00 10 1 0.12 0.53 0.19 -0.52 -0.03 0.00 0.16 0.02 0.00 13 14 15 A A A Frequencies -- 1148.2163 1223.4767 1284.1194 Red. masses -- 1.2049 3.1794 1.9763 Frc consts -- 0.9360 2.8041 1.9200 IR Inten -- 3.1236 60.3948 9.1876 Raman Activ -- 6.4744 3.6867 1.1062 Depolar (P) -- 0.7500 0.3810 0.6155 Depolar (U) -- 0.8571 0.5518 0.7620 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 -0.02 0.21 0.00 0.03 -0.06 0.00 2 7 0.00 0.00 0.02 -0.03 0.02 0.00 0.01 0.05 0.00 3 6 0.00 0.00 -0.08 0.10 -0.03 0.00 -0.11 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.06 0.00 0.24 -0.06 0.00 5 6 0.00 0.00 0.10 -0.02 -0.35 0.00 0.00 0.05 0.00 6 1 0.00 0.00 0.13 -0.18 -0.65 0.00 -0.20 -0.14 0.00 7 8 0.00 0.00 -0.02 -0.01 0.05 0.00 -0.04 0.00 0.00 8 1 0.68 -0.15 -0.01 -0.27 0.08 0.03 -0.62 0.19 -0.03 9 1 0.00 0.00 -0.04 0.29 0.33 0.00 -0.03 -0.08 0.00 10 1 -0.68 0.15 -0.01 -0.27 0.08 -0.03 -0.62 0.19 0.03 16 17 18 A A A Frequencies -- 1334.8528 1395.2784 1452.7763 Red. masses -- 1.6924 1.5764 1.1020 Frc consts -- 1.7767 1.8082 1.3703 IR Inten -- 10.2429 39.6075 17.2378 Raman Activ -- 6.6126 11.7470 16.0445 Depolar (P) -- 0.5190 0.4419 0.6678 Depolar (U) -- 0.6834 0.6129 0.8008 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.06 0.00 0.16 0.08 0.00 -0.02 -0.01 0.00 2 7 -0.09 0.09 0.00 -0.06 0.01 0.00 0.01 0.01 0.00 3 6 0.12 0.02 0.00 0.02 -0.07 0.00 -0.02 0.00 0.00 4 6 -0.04 -0.06 0.00 0.01 0.03 0.00 0.03 0.08 0.00 5 6 0.00 0.13 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 6 1 -0.28 -0.90 0.00 0.02 -0.07 0.00 0.01 0.07 0.00 7 8 0.02 -0.02 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 8 1 0.06 -0.13 0.02 0.01 -0.08 0.07 -0.14 -0.52 0.44 9 1 0.10 -0.04 0.00 -0.93 -0.26 0.00 0.11 0.02 0.00 10 1 0.06 -0.13 -0.02 0.01 -0.08 -0.07 -0.14 -0.52 -0.44 19 20 21 A A A Frequencies -- 1657.1833 1845.6615 3073.5635 Red. masses -- 6.7613 11.0880 1.0613 Frc consts -- 10.9401 22.2540 5.9070 IR Inten -- 8.6765 390.2142 0.3672 Raman Activ -- 17.0360 11.6917 109.3479 Depolar (P) -- 0.1396 0.5291 0.1154 Depolar (U) -- 0.2451 0.6920 0.2070 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.04 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 2 7 -0.03 0.43 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 3 6 -0.04 -0.54 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 -0.07 0.00 5 6 -0.02 -0.01 0.00 0.78 0.00 0.00 0.00 0.00 0.00 6 1 0.39 0.34 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 7 8 0.02 0.01 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 8 1 0.17 0.08 -0.06 0.08 -0.04 0.01 0.09 0.39 0.58 9 1 0.40 0.09 0.00 0.37 0.12 0.00 0.00 0.00 0.00 10 1 0.17 0.08 0.06 0.08 -0.04 -0.01 0.09 0.39 -0.58 22 23 24 A A A Frequencies -- 3108.7280 3237.9924 3661.1141 Red. masses -- 1.1021 1.0948 1.0805 Frc consts -- 6.2755 6.7630 8.5327 IR Inten -- 0.9250 4.7923 56.7417 Raman Activ -- 75.9179 115.0331 117.7029 Depolar (P) -- 0.7500 0.2742 0.2623 Depolar (U) -- 0.8571 0.4304 0.4156 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.91 -0.41 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.42 0.56 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.95 0.00 10 1 -0.10 -0.42 0.56 -0.01 -0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 209.88491 482.46707 681.15062 X 0.99922 -0.03944 0.00000 Y 0.03944 0.99922 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41267 0.17952 0.12716 Rotational constants (GHZ): 8.59872 3.74065 2.64955 Zero-point vibrational energy 195941.0 (Joules/Mol) 46.83103 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.71 577.70 665.84 736.23 842.76 (Kelvin) 979.72 1145.80 1209.73 1299.16 1392.66 1403.74 1543.30 1652.03 1760.31 1847.56 1920.55 2007.49 2090.22 2384.31 2655.49 4422.17 4472.76 4658.74 5267.52 Zero-point correction= 0.074630 (Hartree/Particle) Thermal correction to Energy= 0.079579 Thermal correction to Enthalpy= 0.080524 Thermal correction to Gibbs Free Energy= 0.046351 Sum of electronic and zero-point Energies= -301.347752 Sum of electronic and thermal Energies= -301.342803 Sum of electronic and thermal Enthalpies= -301.341859 Sum of electronic and thermal Free Energies= -301.376031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.937 17.671 71.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 25.737 Vibrational 48.159 11.709 6.985 Vibration 1 0.614 1.917 2.849 Vibration 2 0.767 1.467 0.957 Vibration 3 0.820 1.333 0.758 Vibration 4 0.867 1.224 0.629 Vibration 5 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.478534D-21 -21.320087 -49.091315 Total V=0 0.101685D+14 13.007257 29.950317 Vib (Bot) 0.168111D-33 -33.774404 -77.768440 Vib (Bot) 1 0.148856D+01 0.172766 0.397807 Vib (Bot) 2 0.443407D+00 -0.353198 -0.813268 Vib (Bot) 3 0.366688D+00 -0.435704 -1.003245 Vib (Bot) 4 0.317832D+00 -0.497802 -1.146232 Vib (Bot) 5 0.258648D+00 -0.587291 -1.352286 Vib (V=0) 0.357223D+01 0.552940 1.273191 Vib (V=0) 1 0.207029D+01 0.316031 0.727688 Vib (V=0) 2 0.116829D+01 0.067550 0.155540 Vib (V=0) 3 0.112005D+01 0.049237 0.113372 Vib (V=0) 4 0.109247D+01 0.038408 0.088438 Vib (V=0) 5 0.106294D+01 0.026508 0.061037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302778D+08 7.481125 17.225927 Rotational 0.940140D+05 4.973192 11.451199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000058120 0.000007550 -0.000378299 2 7 0.000049339 -0.000005198 0.000331568 3 6 -0.000140431 0.000002446 -0.000238782 4 6 0.000006367 0.000005587 -0.000009303 5 6 0.000146537 -0.000020113 -0.000020532 6 1 0.000016515 0.000001438 -0.000019043 7 8 -0.000046724 0.000007067 0.000197709 8 1 -0.000019719 0.000005545 0.000013185 9 1 -0.000051572 0.000001386 0.000106814 10 1 -0.000018431 -0.000005709 0.000016682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378299 RMS 0.000117675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000058( 1) 0.000008( 11) -0.000378( 21) 2 N 0.000049( 2) -0.000005( 12) 0.000332( 22) 3 C -0.000140( 3) 0.000002( 13) -0.000239( 23) 4 C 0.000006( 4) 0.000006( 14) -0.000009( 24) 5 C 0.000147( 5) -0.000020( 15) -0.000021( 25) 6 H 0.000017( 6) 0.000001( 16) -0.000019( 26) 7 O -0.000047( 7) 0.000007( 17) 0.000198( 27) 8 H -0.000020( 8) 0.000006( 18) 0.000013( 28) 9 H -0.000052( 9) 0.000001( 19) 0.000107( 29) 10 H -0.000018( 10) -0.000006( 20) 0.000017( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000378299 RMS 0.000117675 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 --- 0.00356 0.00987 0.02998 0.03548 0.04403 Eigenvalues --- 0.05256 0.06094 0.07047 0.08973 0.16661 Eigenvalues --- 0.20031 0.20882 0.21703 0.27026 0.30813 Eigenvalues --- 0.43861 0.51279 0.73805 0.77357 0.78587 Eigenvalues --- 0.93273 1.27766 1.37400 1.70698 Angle between quadratic step and forces= 58.41 degrees. Linear search not attempted -- first point. TrRot= 0.000081 -0.000008 -0.000070 0.000000 -0.000053 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.98899 0.00006 0.00000 -0.00011 0.00000 -1.98899 Y1 -0.00010 0.00001 0.00000 0.00003 0.00002 -0.00008 Z1 -0.44087 -0.00038 0.00000 -0.00050 -0.00067 -0.44154 X2 -2.01606 0.00005 0.00000 -0.00012 -0.00015 -2.01621 Y2 -0.00014 -0.00001 0.00000 -0.00003 -0.00004 -0.00018 Z2 2.17825 0.00033 0.00000 0.00042 0.00025 2.17850 X3 0.30430 -0.00014 0.00000 -0.00011 -0.00018 0.30412 Y3 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00010 Z3 2.91444 -0.00024 0.00000 -0.00060 -0.00065 2.91379 X4 2.16381 0.00001 0.00000 -0.00012 -0.00008 2.16373 Y4 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00006 Z4 0.77224 -0.00001 0.00000 -0.00016 -0.00011 0.77212 X5 0.38719 0.00015 0.00000 0.00020 0.00036 0.38755 Y5 0.00015 -0.00002 0.00000 -0.00009 -0.00010 0.00006 Z5 -1.52592 -0.00002 0.00000 0.00005 0.00000 -1.52591 X6 0.73780 0.00002 0.00000 0.00077 0.00059 0.73839 Y6 -0.00018 0.00000 0.00000 0.00003 0.00002 -0.00015 Z6 4.91688 -0.00002 0.00000 -0.00078 -0.00081 4.91607 X7 0.87779 -0.00005 0.00000 0.00052 0.00080 0.87860 Y7 0.00014 0.00001 0.00000 0.00003 0.00002 0.00016 Z7 -3.76812 0.00020 0.00000 0.00035 0.00032 -3.76780 X8 3.39493 -0.00002 0.00000 -0.00025 -0.00021 3.39472 Y8 -1.66681 0.00001 0.00000 -0.00004 -0.00005 -1.66686 Z8 0.74349 0.00001 0.00000 0.00029 0.00040 0.74389 X9 -3.64635 -0.00005 0.00000 -0.00101 -0.00086 -3.64721 Y9 -0.00018 0.00000 0.00000 0.00007 0.00006 -0.00013 Z9 -1.38535 0.00011 0.00000 0.00118 0.00092 -1.38442 X10 3.39484 -0.00002 0.00000 -0.00031 -0.00027 3.39457 Y10 1.66701 -0.00001 0.00000 0.00008 0.00007 1.66709 Z10 0.74365 0.00002 0.00000 0.00024 0.00035 0.74400 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-3.925922D-07 Optimization completed. -- Stationary point found. 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 22 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 08:58:01 2010.