Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2548. 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; ----------- Isothiazole ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.87499 -0.00004 -0.75918 N -0.8715 0.00005 0.92264 C 0.37981 -0.00002 1.33619 C 1.40118 0.00001 0.34059 C 0.84125 0.00005 -0.90936 H 0.56186 0. 2.4079 H 1.34003 0.00009 -1.87014 H 2.46504 0.00002 0.54611 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 16 0 -0.874995 -0.000045 -0.759177 2 7 0 -0.871499 0.000049 0.922635 3 6 0 0.379808 -0.000020 1.336190 4 6 0 1.401184 0.000009 0.340586 5 6 0 0.841254 0.000055 -0.909359 6 1 0 0.561858 -0.000004 2.407903 7 1 0 1.340031 0.000094 -1.870139 8 1 0 2.465044 0.000021 0.546112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.681816 0.000000 3 C 2.442354 1.317875 0.000000 4 C 2.527938 2.346032 1.426337 0.000000 5 C 1.722808 2.507933 2.292471 1.369629 0.000000 6 H 3.477778 2.064105 1.087065 2.231203 3.329007 7 H 2.478019 3.562366 3.347025 2.211571 1.082532 8 H 3.586034 3.357721 2.229896 1.083531 2.180617 6 7 8 6 H 0.000000 7 H 4.348241 0.000000 8 H 2.662402 2.665319 0.000000 Stoichiometry C3H3NS Framework group C1[X(C3H3NS)] Deg. of freedom 18 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 16 0 -1.158329 -0.015458 -0.000026 2 7 0 -0.036694 -1.268629 0.000063 3 6 0 1.172591 -0.744774 -0.000031 4 6 0 1.272620 0.678052 -0.000018 5 6 0 0.022950 1.238595 0.000042 6 1 0 2.021578 -1.423693 -0.000022 7 1 0 -0.243979 2.287701 0.000075 8 1 0 2.203558 1.232483 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1631927 5.7583883 3.3765442 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -2.188924942964 -0.029210723395 -0.000049802144 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -2.188924942964 -0.029210723395 -0.000049802144 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -2.188924942964 -0.029210723395 -0.000049802144 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -2.188924942964 -0.029210723395 -0.000049802144 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.188924942964 -0.029210723395 -0.000049802144 0.6500000000D+00 0.1000000000D+01 Atom N2 Shell 6 S 6 bf 20 - 20 -0.069341208952 -2.397361360080 0.000118232137 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 7 SP 3 bf 21 - 24 -0.069341208952 -2.397361360080 0.000118232137 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 8 SP 1 bf 25 - 28 -0.069341208952 -2.397361360080 0.000118232137 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 9 D 1 bf 29 - 34 -0.069341208952 -2.397361360080 0.000118232137 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 2.215876264811 -1.407418467351 -0.000058927720 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 11 SP 3 bf 36 - 39 2.215876264811 -1.407418467351 -0.000058927720 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 12 SP 1 bf 40 - 43 2.215876264811 -1.407418467351 -0.000058927720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 2.215876264811 -1.407418467351 -0.000058927720 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 2.404903329529 1.281331749270 -0.000034054068 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 15 SP 3 bf 51 - 54 2.404903329529 1.281331749270 -0.000034054068 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 16 SP 1 bf 55 - 58 2.404903329529 1.281331749270 -0.000034054068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 2.404903329529 1.281331749270 -0.000034054068 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 0.043368790330 2.340604411955 0.000079493952 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 19 SP 3 bf 66 - 69 0.043368790330 2.340604411955 0.000079493952 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 20 SP 1 bf 70 - 73 0.043368790330 2.340604411955 0.000079493952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 0.043368790330 2.340604411955 0.000079493952 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 3.820229460081 -2.690389100245 -0.000041668376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 3.820229460081 -2.690389100245 -0.000041668376 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -0.461053357456 4.323129274220 0.000141782963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -0.461053357456 4.323129274220 0.000141782963 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 4.164121139447 2.329054757657 -0.000049978222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 4.164121139447 2.329054757657 -0.000049978222 0.1612777588D+00 0.1000000000D+01 There are 85 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) 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) = -569.040724366 A.U. after 15 cycles Convg = 0.7312D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 20 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 145 with in-core refinement. Isotropic polarizability for W= 0.000000 46.20 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.93195 -14.35490 -10.23212 -10.23036 -10.20606 Alpha occ. eigenvalues -- -7.99114 -5.95604 -5.95118 -5.94787 -0.96025 Alpha occ. eigenvalues -- -0.78891 -0.75028 -0.58962 -0.57086 -0.51828 Alpha occ. eigenvalues -- -0.42561 -0.41706 -0.40764 -0.35657 -0.29307 Alpha occ. eigenvalues -- -0.27392 -0.26242 Alpha virt. eigenvalues -- -0.03248 0.01363 0.05462 0.08864 0.10425 Alpha virt. eigenvalues -- 0.16137 0.16382 0.23263 0.28672 0.29762 Alpha virt. eigenvalues -- 0.35507 0.35819 0.40611 0.43864 0.52610 Alpha virt. eigenvalues -- 0.53594 0.54188 0.58295 0.59748 0.61695 Alpha virt. eigenvalues -- 0.63553 0.68514 0.76705 0.78013 0.79819 Alpha virt. eigenvalues -- 0.81765 0.83217 0.87814 0.88762 0.92945 Alpha virt. eigenvalues -- 0.94813 0.99529 1.02093 1.08215 1.10731 Alpha virt. eigenvalues -- 1.16986 1.31748 1.35425 1.40817 1.45798 Alpha virt. eigenvalues -- 1.50665 1.73559 1.76449 1.87206 1.87917 Alpha virt. eigenvalues -- 1.90538 1.99226 2.21402 2.23571 2.25453 Alpha virt. eigenvalues -- 2.26679 2.30245 2.44038 2.49231 2.60481 Alpha virt. eigenvalues -- 2.66822 2.86535 2.96704 3.79710 3.94521 Alpha virt. eigenvalues -- 4.09547 4.18849 4.39267 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.93195 -14.35490 -10.23212 -10.23036 -10.20606 1 1 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.00001 2 2S 0.01487 -0.00001 -0.00001 -0.00004 -0.00003 3 2PX 0.00009 -0.00003 -0.00001 -0.00002 0.00000 4 2PY 0.00000 0.00005 0.00002 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02417 0.00005 0.00003 -0.00052 -0.00033 7 3PX -0.00016 0.00019 0.00026 0.00010 -0.00006 8 3PY 0.00001 -0.00029 0.00008 0.00004 -0.00024 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00269 -0.00028 0.00450 0.00173 0.00039 11 4PX 0.00002 -0.00012 0.00225 0.00108 0.00023 12 4PY 0.00003 0.00026 0.00107 0.00026 0.00019 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00849 0.00012 -0.00010 0.00025 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0.00000 0.00000 0.10541 82 7 H 1S -0.00078 0.00106 0.00000 0.00000 0.00000 83 2S -0.00095 0.00023 0.00000 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00010 0.00000 0.00000 0.00000 -0.00010 81 82 83 84 85 81 2S 0.14051 82 7 H 1S 0.00000 0.21063 83 2S -0.00007 0.09490 0.11868 84 8 H 1S -0.00020 0.00000 -0.00043 0.21321 85 2S 0.00026 -0.00027 -0.00146 0.10424 0.13703 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98846 3 2PX 1.98902 4 2PY 1.98684 5 2PZ 1.99113 6 3S 1.44164 7 3PX 1.01928 8 3PY 0.78317 9 3PZ 1.14274 10 4S 0.42725 11 4PX 0.18319 12 4PY 0.06663 13 4PZ 0.50738 14 5XX 0.00420 15 5YY 0.01107 16 5ZZ -0.02097 17 5XY 0.05006 18 5XZ 0.00907 19 5YZ 0.01984 20 2 N 1S 1.99242 21 2S 0.83586 22 2PX 0.75478 23 2PY 0.87236 24 2PZ 0.70889 25 3S 0.98409 26 3PX 0.28768 27 3PY 0.50843 28 3PZ 0.52453 29 4XX 0.00264 30 4YY -0.01194 31 4ZZ -0.01751 32 4XY 0.01511 33 4XZ 0.00736 34 4YZ 0.00627 35 3 C 1S 1.99173 36 2S 0.71991 37 2PX 0.72868 38 2PY 0.75155 39 2PZ 0.56867 40 3S 0.45599 41 3PX 0.15057 42 3PY 0.19816 43 3PZ 0.39049 44 4XX 0.01164 45 4YY 0.00589 46 4ZZ -0.02628 47 4XY 0.02179 48 4XZ 0.00709 49 4YZ 0.00617 50 4 C 1S 1.99183 51 2S 0.70936 52 2PX 0.75013 53 2PY 0.73847 54 2PZ 0.59621 55 3S 0.50090 56 3PX 0.16840 57 3PY 0.19454 58 3PZ 0.43913 59 4XX 0.01194 60 4YY 0.00265 61 4ZZ -0.02449 62 4XY 0.01183 63 4XZ 0.00410 64 4YZ 0.00424 65 5 C 1S 1.99191 66 2S 0.71114 67 2PX 0.71963 68 2PY 0.73363 69 2PZ 0.58529 70 3S 0.60391 71 3PX 0.24603 72 3PY 0.26821 73 3PZ 0.47179 74 4XX 0.00044 75 4YY 0.01829 76 4ZZ -0.02492 77 4XY 0.01295 78 4XZ 0.00684 79 4YZ 0.00276 80 6 H 1S 0.52954 81 2S 0.31093 82 7 H 1S 0.52099 83 2S 0.29271 84 8 H 1S 0.52619 85 2S 0.32084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.231543 0.254161 -0.100164 -0.099278 0.324506 0.009136 2 N 0.254161 6.868738 0.509786 -0.067257 -0.051938 -0.049842 3 C -0.100164 0.509786 4.803751 0.461105 -0.034769 0.368917 4 C -0.099278 -0.067257 0.461105 4.972329 0.563626 -0.061860 5 C 0.324506 -0.051938 -0.034769 0.563626 5.242428 0.006744 6 H 0.009136 -0.049842 0.368917 -0.061860 0.006744 0.567489 7 H -0.028151 0.002895 0.005312 -0.023226 0.339994 -0.000071 8 H 0.006876 0.004447 -0.031904 0.353802 -0.042695 -0.000037 7 8 1 S -0.028151 0.006876 2 N 0.002895 0.004447 3 C 0.005312 -0.031904 4 C -0.023226 0.353802 5 C 0.339994 -0.042695 6 H -0.000071 -0.000037 7 H 0.519110 -0.002165 8 H -0.002165 0.558711 Mulliken atomic charges: 1 1 S 0.401370 2 N -0.470989 3 C 0.017966 4 C -0.099240 5 C -0.347896 6 H 0.159524 7 H 0.186301 8 H 0.152964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.401370 2 N -0.470989 3 C 0.177490 4 C 0.053724 5 C -0.161595 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.069837 2 N -0.259675 3 C 0.127462 4 C -0.161692 5 C 0.039085 6 H 0.037126 7 H 0.084547 8 H 0.063310 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.069837 2 N -0.259675 3 C 0.164588 4 C -0.098381 5 C 0.123632 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1354 Y= 2.2749 Z= -0.0001 Tot= 2.5425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7746 YY= -35.0115 ZZ= -37.5803 XY= -1.5164 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0142 YY= -0.2227 ZZ= -2.7915 XY= -1.5164 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1911 YYY= 11.8779 ZZZ= -0.0001 XYY= 1.0810 XXY= -1.0849 XXZ= -0.0005 XZZ= -1.3165 YZZ= -1.1739 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.0048 YYYY= -200.6112 ZZZZ= -40.9418 XXXY= -0.5078 XXXZ= 0.0003 YYYX= -6.9298 YYYZ= 0.0013 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -68.2419 XXZZ= -54.6198 YYZZ= -43.7519 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.5425 N-N= 2.054931906784D+02 E-N=-1.753506054402D+03 KE= 5.661037761484D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.93195 120.97903 2 (A)--O -14.35490 21.96305 3 (A)--O -10.23212 15.88115 4 (A)--O -10.23036 15.88006 5 (A)--O -10.20606 15.87991 6 (A)--O -7.99114 18.50212 7 (A)--O -5.95604 17.49910 8 (A)--O -5.95118 17.50469 9 (A)--O -5.94787 17.52634 10 (A)--O -0.96025 1.90209 11 (A)--O -0.78891 1.85630 12 (A)--O -0.75028 2.04155 13 (A)--O -0.58962 1.68851 14 (A)--O -0.57086 1.65276 15 (A)--O -0.51828 1.17057 16 (A)--O -0.42561 1.59745 17 (A)--O -0.41706 1.40485 18 (A)--O -0.40764 1.24922 19 (A)--O -0.35657 1.96669 20 (A)--O -0.29307 1.94455 21 (A)--O -0.27392 1.39018 22 (A)--O -0.26242 1.57173 23 (A)--V -0.03248 1.71875 24 (A)--V 0.01363 1.83327 25 (A)--V 0.05462 1.53080 26 (A)--V 0.08864 1.82408 27 (A)--V 0.10425 0.97241 28 (A)--V 0.16137 1.17997 29 (A)--V 0.16382 1.06013 30 (A)--V 0.23263 1.48988 31 (A)--V 0.28672 1.67066 32 (A)--V 0.29762 1.77615 33 (A)--V 0.35507 1.98272 34 (A)--V 0.35819 2.09313 35 (A)--V 0.40611 2.49257 36 (A)--V 0.43864 2.36400 37 (A)--V 0.52610 2.41387 38 (A)--V 0.53594 2.04350 39 (A)--V 0.54188 2.06494 40 (A)--V 0.58295 2.14278 41 (A)--V 0.59748 2.13014 42 (A)--V 0.61695 2.42905 43 (A)--V 0.63553 2.25365 44 (A)--V 0.68514 2.54081 45 (A)--V 0.76705 2.31666 46 (A)--V 0.78013 2.19187 47 (A)--V 0.79819 2.53299 48 (A)--V 0.81765 2.60379 49 (A)--V 0.83217 2.49462 50 (A)--V 0.87814 2.71869 51 (A)--V 0.88762 2.47689 52 (A)--V 0.92945 2.33202 53 (A)--V 0.94813 2.56157 54 (A)--V 0.99529 2.50240 55 (A)--V 1.02093 2.77516 56 (A)--V 1.08215 2.62694 57 (A)--V 1.10731 2.35308 58 (A)--V 1.16986 2.48848 59 (A)--V 1.31748 2.51920 60 (A)--V 1.35425 2.52316 61 (A)--V 1.40817 2.60540 62 (A)--V 1.45798 2.49902 63 (A)--V 1.50665 2.74132 64 (A)--V 1.73559 2.95652 65 (A)--V 1.76449 3.14873 66 (A)--V 1.87206 3.39129 67 (A)--V 1.87917 3.13478 68 (A)--V 1.90538 3.43664 69 (A)--V 1.99226 3.57648 70 (A)--V 2.21402 3.75209 71 (A)--V 2.23571 3.95601 72 (A)--V 2.25453 3.49154 73 (A)--V 2.26679 3.51001 74 (A)--V 2.30245 4.20292 75 (A)--V 2.44038 3.94852 76 (A)--V 2.49231 3.75305 77 (A)--V 2.60481 4.36437 78 (A)--V 2.66822 4.52991 79 (A)--V 2.86535 4.85009 80 (A)--V 2.96704 4.65061 81 (A)--V 3.79710 10.07175 82 (A)--V 3.94521 12.35197 83 (A)--V 4.09547 10.23724 84 (A)--V 4.18849 10.44044 85 (A)--V 4.39267 10.11976 Total kinetic energy from orbitals= 5.661037761484D+02 Exact polarizability: 62.713 -1.314 52.833 0.000 0.000 23.043 Approx polarizability: 113.846 -1.683 98.288 -0.001 0.000 35.568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032134 0.000012790 -0.000001006 2 7 0.000078858 -0.000015585 0.000014136 3 6 -0.000043164 0.000011334 -0.000099244 4 6 0.000021412 0.000001087 0.000034427 5 6 -0.000015995 -0.000008063 0.000034308 6 1 -0.000008670 -0.000000522 0.000015974 7 1 -0.000008083 -0.000001259 -0.000007704 8 1 0.000007776 0.000000218 0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099244 RMS 0.000031253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000032( 1) 0.000013( 9) -0.000001( 17) 2 N 0.000079( 2) -0.000016( 10) 0.000014( 18) 3 C -0.000043( 3) 0.000011( 11) -0.000099( 19) 4 C 0.000021( 4) 0.000001( 12) 0.000034( 20) 5 C -0.000016( 5) -0.000008( 13) 0.000034( 21) 6 H -0.000009( 6) -0.000001( 14) 0.000016( 22) 7 H -0.000008( 7) -0.000001( 15) -0.000008( 23) 8 H 0.000008( 8) 0.000000( 16) 0.000009( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000099244 RMS 0.000031253 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.039992253 A.U. after 10 cycles Convg = 0.5727D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93189 -14.35540 -10.23262 -10.23182 -10.20769 Alpha occ. eigenvalues -- -7.99094 -5.95585 -5.95095 -5.94769 -0.96079 Alpha occ. eigenvalues -- -0.78969 -0.75107 -0.59040 -0.57224 -0.51985 Alpha occ. eigenvalues -- -0.42663 -0.41878 -0.40819 -0.35601 -0.29358 Alpha occ. eigenvalues -- -0.27455 -0.26283 Alpha virt. eigenvalues -- -0.03291 0.01496 0.05288 0.08882 0.10208 Alpha virt. eigenvalues -- 0.15593 0.16199 0.23151 0.28661 0.29900 Alpha virt. eigenvalues -- 0.35573 0.36037 0.40581 0.43906 0.52433 Alpha virt. eigenvalues -- 0.53438 0.54065 0.58190 0.59538 0.61548 Alpha virt. eigenvalues -- 0.63350 0.68506 0.76695 0.78046 0.79588 Alpha virt. eigenvalues -- 0.81690 0.83085 0.87570 0.88755 0.92872 Alpha virt. eigenvalues -- 0.94603 0.99476 1.02107 1.08177 1.10577 Alpha virt. eigenvalues -- 1.16852 1.31651 1.35309 1.40669 1.45670 Alpha virt. eigenvalues -- 1.50560 1.73505 1.76300 1.87085 1.87863 Alpha virt. eigenvalues -- 1.90421 1.99106 2.21308 2.23485 2.25307 Alpha virt. eigenvalues -- 2.26572 2.30172 2.43946 2.49108 2.60345 Alpha virt. eigenvalues -- 2.66727 2.86408 2.96552 3.79673 3.94555 Alpha virt. eigenvalues -- 4.09384 4.18785 4.39109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.209013 0.255315 -0.098590 -0.098345 0.325578 0.009090 2 N 0.255315 6.865571 0.509883 -0.067638 -0.050915 -0.050412 3 C -0.098590 0.509883 4.807185 0.458981 -0.035188 0.367749 4 C -0.098345 -0.067638 0.458981 4.981784 0.562198 -0.063982 5 C 0.325578 -0.050915 -0.035188 0.562198 5.241608 0.006891 6 H 0.009090 -0.050412 0.367749 -0.063982 0.006891 0.580191 7 H -0.027586 0.002884 0.005359 -0.023961 0.340762 -0.000070 8 H 0.006834 0.004542 -0.032917 0.351845 -0.042920 0.000053 7 8 1 S -0.027586 0.006834 2 N 0.002884 0.004542 3 C 0.005359 -0.032917 4 C -0.023961 0.351845 5 C 0.340762 -0.042920 6 H -0.000070 0.000053 7 H 0.516567 -0.002191 8 H -0.002191 0.571584 Mulliken atomic charges: 1 1 S 0.418691 2 N -0.469229 3 C 0.017537 4 C -0.100883 5 C -0.348013 6 H 0.150491 7 H 0.188236 8 H 0.143169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.418691 2 N -0.469229 3 C 0.168028 4 C 0.042287 5 C -0.159777 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.088270 2 N -0.261101 3 C 0.127021 4 C -0.162974 5 C 0.038387 6 H 0.028950 7 H 0.086379 8 H 0.055067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.088270 2 N -0.261101 3 C 0.155971 4 C -0.107907 5 C 0.124767 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8340 Y= 2.2812 Z= -0.0001 Tot= 2.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8983 YY= -35.0456 ZZ= -37.5598 XY= -1.5205 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9363 YY= -0.2110 ZZ= -2.7253 XY= -1.5205 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7021 YYY= 11.9615 ZZZ= -0.0001 XYY= 0.6556 XXY= -1.1017 XXZ= -0.0005 XZZ= -1.5219 YZZ= -1.1722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.1166 YYYY= -200.6579 ZZZZ= -40.8622 XXXY= -0.5772 XXXZ= 0.0004 YYYX= -6.9270 YYYZ= 0.0013 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -68.7844 XXZZ= -54.6137 YYZZ= -43.7509 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.5437 N-N= 2.054931906784D+02 E-N=-1.753476534764D+03 KE= 5.661023413838D+02 Exact polarizability: 62.757 -1.281 52.882 0.000 0.000 23.022 Approx polarizability: 113.948 -1.510 98.405 -0.001 0.000 35.545 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000194072 -0.000185678 0.000012896 2 7 0.000089980 0.000703025 -0.000015661 3 6 -0.000112039 0.000438735 0.000011319 4 6 0.000426968 -0.000537050 0.000001101 5 6 -0.000597235 -0.000348140 -0.000008094 6 1 0.000101971 -0.000134545 -0.000000506 7 1 -0.000182461 -0.000032206 -0.000001266 8 1 0.000078743 0.000095859 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703025 RMS 0.000274391 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.041680429 A.U. after 10 cycles Convg = 0.5565D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93206 -14.35443 -10.23164 -10.22892 -10.20447 Alpha occ. eigenvalues -- -7.99137 -5.95627 -5.95144 -5.94809 -0.95974 Alpha occ. eigenvalues -- -0.78817 -0.74952 -0.58886 -0.56952 -0.51675 Alpha occ. eigenvalues -- -0.42462 -0.41533 -0.40713 -0.35713 -0.29258 Alpha occ. eigenvalues -- -0.27333 -0.26201 Alpha virt. eigenvalues -- -0.03206 0.01223 0.05634 0.08817 0.10629 Alpha virt. eigenvalues -- 0.16547 0.16727 0.23368 0.28656 0.29636 Alpha virt. eigenvalues -- 0.35448 0.35600 0.40647 0.43825 0.52783 Alpha virt. eigenvalues -- 0.53746 0.54309 0.58398 0.59960 0.61840 Alpha virt. eigenvalues -- 0.63756 0.68522 0.76713 0.77978 0.80028 Alpha virt. eigenvalues -- 0.81821 0.83378 0.88063 0.88768 0.93015 Alpha virt. eigenvalues -- 0.95026 0.99579 1.02077 1.08252 1.10886 Alpha virt. eigenvalues -- 1.17122 1.31844 1.35538 1.40963 1.45926 Alpha virt. eigenvalues -- 1.50767 1.73612 1.76596 1.87324 1.87968 Alpha virt. eigenvalues -- 1.90653 1.99344 2.21492 2.23655 2.25597 Alpha virt. eigenvalues -- 2.26783 2.30316 2.44129 2.49353 2.60615 Alpha virt. eigenvalues -- 2.66915 2.86661 2.96854 3.79746 3.94483 Alpha virt. eigenvalues -- 4.09708 4.18911 4.39423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.254382 0.252897 -0.101769 -0.100161 0.323263 0.009177 2 N 0.252897 6.872009 0.509631 -0.066869 -0.052949 -0.049266 3 C -0.101769 0.509631 4.800599 0.463161 -0.034322 0.369903 4 C -0.100161 -0.066869 0.463161 4.963181 0.564905 -0.059799 5 C 0.323263 -0.052949 -0.034322 0.564905 5.243524 0.006601 6 H 0.009177 -0.049266 0.369903 -0.059799 0.006601 0.555102 7 H -0.028732 0.002907 0.005266 -0.022490 0.339228 -0.000072 8 H 0.006916 0.004354 -0.030926 0.355548 -0.042472 -0.000120 7 8 1 S -0.028732 0.006916 2 N 0.002907 0.004354 3 C 0.005266 -0.030926 4 C -0.022490 0.355548 5 C 0.339228 -0.042472 6 H -0.000072 -0.000120 7 H 0.521661 -0.002139 8 H -0.002139 0.546198 Mulliken atomic charges: 1 1 S 0.384026 2 N -0.472715 3 C 0.018457 4 C -0.097476 5 C -0.347777 6 H 0.168473 7 H 0.184371 8 H 0.162640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.384026 2 N -0.472715 3 C 0.186930 4 C 0.065164 5 C -0.163405 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.051346 2 N -0.258201 3 C 0.127937 4 C -0.160296 5 C 0.039658 6 H 0.045290 7 H 0.082754 8 H 0.071512 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.051346 2 N -0.258201 3 C 0.173227 4 C -0.088784 5 C 0.122412 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.7152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4365 Y= 2.2686 Z= -0.0001 Tot= 2.6851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6547 YY= -34.9785 ZZ= -37.6013 XY= -1.5125 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0901 YY= -0.2336 ZZ= -2.8565 XY= -1.5125 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6764 YYY= 11.7939 ZZZ= -0.0001 XYY= 1.5045 XXY= -1.0683 XXZ= -0.0005 XZZ= -1.1111 YZZ= -1.1757 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.9354 YYYY= -200.5692 ZZZZ= -41.0228 XXXY= -0.4398 XXXZ= 0.0003 YYYX= -6.9322 YYYZ= 0.0012 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -67.7098 XXZZ= -54.6292 YYZZ= -43.7541 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.5414 N-N= 2.054931906784D+02 E-N=-1.753534702184D+03 KE= 5.661050779748D+02 Exact polarizability: 62.674 -1.346 52.784 0.000 0.000 23.067 Approx polarizability: 113.757 -1.857 98.174 -0.001 0.000 35.591 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000300218 0.000149349 0.000012683 2 7 0.000056153 -0.000631377 -0.000015510 3 6 -0.000091636 -0.000351262 0.000011348 4 6 -0.000351064 0.000515701 0.000001072 5 6 0.000621926 0.000285060 -0.000008030 6 1 -0.000066811 0.000086195 -0.000000536 7 1 0.000156403 0.000033976 -0.000001252 8 1 -0.000024753 -0.000087642 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631377 RMS 0.000254104 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.039127402 A.U. after 10 cycles Convg = 0.7944D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 4.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93222 -14.35457 -10.23350 -10.22968 -10.20735 Alpha occ. eigenvalues -- -7.99140 -5.95629 -5.95144 -5.94813 -0.96012 Alpha occ. eigenvalues -- -0.78975 -0.75050 -0.59090 -0.57083 -0.51935 Alpha occ. eigenvalues -- -0.42682 -0.41724 -0.40767 -0.35690 -0.29188 Alpha occ. eigenvalues -- -0.27433 -0.26277 Alpha virt. eigenvalues -- -0.03292 0.01342 0.05430 0.08783 0.10072 Alpha virt. eigenvalues -- 0.15846 0.16501 0.23235 0.28670 0.29680 Alpha virt. eigenvalues -- 0.35482 0.35809 0.40555 0.43803 0.52549 Alpha virt. eigenvalues -- 0.53521 0.54049 0.58223 0.59665 0.61862 Alpha virt. eigenvalues -- 0.63475 0.68527 0.76720 0.77947 0.79763 Alpha virt. eigenvalues -- 0.81705 0.83094 0.87840 0.88892 0.92789 Alpha virt. eigenvalues -- 0.94823 0.99508 1.02063 1.08177 1.10573 Alpha virt. eigenvalues -- 1.17097 1.31667 1.35385 1.40757 1.45818 Alpha virt. eigenvalues -- 1.50680 1.73481 1.76489 1.87154 1.87927 Alpha virt. eigenvalues -- 1.90436 1.99174 2.21346 2.23502 2.25446 Alpha virt. eigenvalues -- 2.26589 2.30293 2.44012 2.49249 2.60399 Alpha virt. eigenvalues -- 2.66849 2.86521 2.96676 3.79808 3.94492 Alpha virt. eigenvalues -- 4.09498 4.18771 4.39189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.231650 0.253742 -0.098962 -0.100036 0.322851 0.009159 2 N 0.253742 6.858174 0.510083 -0.066857 -0.051175 -0.048821 3 C -0.098962 0.510083 4.804334 0.456141 -0.034464 0.370001 4 C -0.100036 -0.066857 0.456141 4.982600 0.561608 -0.062340 5 C 0.322851 -0.051175 -0.034464 0.561608 5.250116 0.006727 6 H 0.009159 -0.048821 0.370001 -0.062340 0.006727 0.559004 7 H -0.028379 0.002940 0.005503 -0.024590 0.338125 -0.000070 8 H 0.006917 0.004459 -0.031424 0.352799 -0.044026 -0.000007 7 8 1 S -0.028379 0.006917 2 N 0.002940 0.004459 3 C 0.005503 -0.031424 4 C -0.024590 0.352799 5 C 0.338125 -0.044026 6 H -0.000070 -0.000007 7 H 0.532814 -0.002203 8 H -0.002203 0.565903 Mulliken atomic charges: 1 1 S 0.403057 2 N -0.462546 3 C 0.018788 4 C -0.099326 5 C -0.349762 6 H 0.166347 7 H 0.175859 8 H 0.147582 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.403057 2 N -0.462546 3 C 0.185136 4 C 0.048256 5 C -0.173903 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.070066 2 N -0.248091 3 C 0.122357 4 C -0.157887 5 C 0.035565 6 H 0.043397 7 H 0.075858 8 H 0.058734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.070066 2 N -0.248091 3 C 0.165754 4 C -0.099153 5 C 0.111423 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.8666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1415 Y= 2.0209 Z= -0.0001 Tot= 2.3210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7584 YY= -35.0974 ZZ= -37.5822 XY= -1.5835 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0542 YY= -0.2847 ZZ= -2.7695 XY= -1.5835 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1871 YYY= 10.7760 ZZZ= -0.0001 XYY= 1.1380 XXY= -1.5222 XXZ= -0.0005 XZZ= -1.3175 YZZ= -1.3041 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.9745 YYYY= -201.5885 ZZZZ= -40.9451 XXXY= -1.0179 XXXZ= 0.0003 YYYX= -7.1846 YYYZ= 0.0012 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -68.2306 XXZZ= -54.6047 YYZZ= -43.7957 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.5712 N-N= 2.054931906784D+02 E-N=-1.753488968433D+03 KE= 5.661046254857D+02 Exact polarizability: 62.747 -1.264 52.936 0.000 0.000 23.045 Approx polarizability: 114.024 -1.563 98.470 -0.001 0.000 35.574 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058954 -0.000316869 0.000012794 2 7 0.000263370 0.000836877 -0.000015600 3 6 -0.000038928 -0.000599149 0.000011343 4 6 -0.000109387 0.000297146 0.000001092 5 6 -0.000084230 -0.000056520 -0.000008055 6 1 -0.000160332 -0.000085365 -0.000000530 7 1 0.000030394 0.000040186 -0.000001267 8 1 0.000158067 -0.000116305 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836877 RMS 0.000243182 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.042510000 A.U. after 10 cycles Convg = 0.7795D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93171 -14.35526 -10.23106 -10.23076 -10.20479 Alpha occ. eigenvalues -- -7.99090 -5.95582 -5.95093 -5.94763 -0.96041 Alpha occ. eigenvalues -- -0.78810 -0.75009 -0.58837 -0.57092 -0.51723 Alpha occ. eigenvalues -- -0.42442 -0.41685 -0.40765 -0.35625 -0.29428 Alpha occ. eigenvalues -- -0.27353 -0.26206 Alpha virt. eigenvalues -- -0.03208 0.01381 0.05495 0.08918 0.10757 Alpha virt. eigenvalues -- 0.16054 0.16674 0.23287 0.28664 0.29850 Alpha virt. eigenvalues -- 0.35532 0.35829 0.40667 0.43924 0.52658 Alpha virt. eigenvalues -- 0.53658 0.54340 0.58369 0.59831 0.61528 Alpha virt. eigenvalues -- 0.63633 0.68501 0.76667 0.78078 0.79863 Alpha virt. eigenvalues -- 0.81782 0.83398 0.87792 0.88632 0.93107 Alpha virt. eigenvalues -- 0.94803 0.99550 1.02121 1.08250 1.10893 Alpha virt. eigenvalues -- 1.16876 1.31827 1.35461 1.40876 1.45780 Alpha virt. eigenvalues -- 1.50650 1.73635 1.76407 1.87256 1.87906 Alpha virt. eigenvalues -- 1.90639 1.99276 2.21454 2.23639 2.25458 Alpha virt. eigenvalues -- 2.26767 2.30196 2.44063 2.49213 2.60561 Alpha virt. eigenvalues -- 2.66792 2.86549 2.96731 3.79611 3.94547 Alpha virt. eigenvalues -- 4.09593 4.18926 4.39344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.231534 0.254490 -0.101327 -0.098567 0.326119 0.009114 2 N 0.254490 6.879514 0.509369 -0.067622 -0.052711 -0.050894 3 C -0.101327 0.509369 4.803467 0.465853 -0.035038 0.367739 4 C -0.098567 -0.067622 0.465853 4.962442 0.565552 -0.061372 5 C 0.326119 -0.052711 -0.035038 0.565552 5.235025 0.006763 6 H 0.009114 -0.050894 0.367739 -0.061372 0.006763 0.576143 7 H -0.027916 0.002850 0.005129 -0.021918 0.341607 -0.000073 8 H 0.006836 0.004435 -0.032369 0.354737 -0.041390 -0.000067 7 8 1 S -0.027916 0.006836 2 N 0.002850 0.004435 3 C 0.005129 -0.032369 4 C -0.021918 0.354737 5 C 0.341607 -0.041390 6 H -0.000073 -0.000067 7 H 0.505839 -0.002126 8 H -0.002126 0.551628 Mulliken atomic charges: 1 1 S 0.399717 2 N -0.479431 3 C 0.017177 4 C -0.099105 5 C -0.345928 6 H 0.152646 7 H 0.196607 8 H 0.158317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.399717 2 N -0.479431 3 C 0.169823 4 C 0.059212 5 C -0.149321 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.069619 2 N -0.271238 3 C 0.132510 4 C -0.165486 5 C 0.042681 6 H 0.030871 7 H 0.093140 8 H 0.067903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.069619 2 N -0.271238 3 C 0.163381 4 C -0.097583 5 C 0.135821 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.7630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1289 Y= 2.5285 Z= -0.0001 Tot= 2.7691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7917 YY= -34.9284 ZZ= -37.5787 XY= -1.4488 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9746 YY= -0.1621 ZZ= -2.8124 XY= -1.4488 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1921 YYY= 12.9731 ZZZ= -0.0001 XYY= 1.0238 XXY= -0.6474 XXZ= -0.0005 XZZ= -1.3159 YZZ= -1.0438 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.0448 YYYY= -199.6641 ZZZZ= -40.9388 XXXY= 0.0039 XXXZ= 0.0003 YYYX= -6.6714 YYYZ= 0.0013 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -68.2594 XXZZ= -54.6358 YYZZ= -43.7100 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.5136 N-N= 2.054931906784D+02 E-N=-1.753522621546D+03 KE= 5.661028799421D+02 Exact polarizability: 62.682 -1.362 52.737 0.000 0.000 23.044 Approx polarizability: 113.673 -1.801 98.133 -0.001 0.000 35.562 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003921 0.000274396 0.000012787 2 7 -0.000144826 -0.000792759 -0.000015571 3 6 -0.000147847 0.000712142 0.000011326 4 6 0.000201613 -0.000337275 0.000001081 5 6 0.000093440 -0.000012392 -0.000008069 6 1 0.000178647 0.000034246 -0.000000513 7 1 -0.000057414 -0.000001531 -0.000001250 8 1 -0.000127536 0.000123173 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792759 RMS 0.000248786 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.040765612 A.U. after 8 cycles Convg = 0.9473D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 8.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93196 -14.35491 -10.23213 -10.23036 -10.20607 Alpha occ. eigenvalues -- -7.99114 -5.95605 -5.95118 -5.94788 -0.96026 Alpha occ. eigenvalues -- -0.78892 -0.75029 -0.58962 -0.57086 -0.51828 Alpha occ. eigenvalues -- -0.42561 -0.41707 -0.40765 -0.35658 -0.29308 Alpha occ. eigenvalues -- -0.27392 -0.26242 Alpha virt. eigenvalues -- -0.03249 0.01362 0.05461 0.08864 0.10425 Alpha virt. eigenvalues -- 0.16136 0.16382 0.23262 0.28671 0.29754 Alpha virt. eigenvalues -- 0.35506 0.35830 0.40610 0.43863 0.52609 Alpha virt. eigenvalues -- 0.53590 0.54190 0.58292 0.59750 0.61695 Alpha virt. eigenvalues -- 0.63554 0.68514 0.76704 0.78013 0.79819 Alpha virt. eigenvalues -- 0.81765 0.83217 0.87814 0.88762 0.92945 Alpha virt. eigenvalues -- 0.94813 0.99529 1.02093 1.08215 1.10731 Alpha virt. eigenvalues -- 1.16986 1.31748 1.35424 1.40817 1.45798 Alpha virt. eigenvalues -- 1.50665 1.73559 1.76449 1.87206 1.87916 Alpha virt. eigenvalues -- 1.90538 1.99226 2.21401 2.23571 2.25453 Alpha virt. eigenvalues -- 2.26678 2.30245 2.44038 2.49231 2.60481 Alpha virt. eigenvalues -- 2.66821 2.86535 2.96704 3.79710 3.94520 Alpha virt. eigenvalues -- 4.09547 4.18849 4.39267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.231698 0.254114 -0.100185 -0.099274 0.324432 0.009136 2 N 0.254114 6.868791 0.509758 -0.067255 -0.051925 -0.049843 3 C -0.100185 0.509758 4.803821 0.461081 -0.034763 0.368919 4 C -0.099274 -0.067255 0.461081 4.972363 0.563613 -0.061861 5 C 0.324432 -0.051925 -0.034763 0.563613 5.242492 0.006744 6 H 0.009136 -0.049843 0.368919 -0.061861 0.006744 0.567486 7 H -0.028155 0.002896 0.005312 -0.023227 0.339997 -0.000071 8 H 0.006877 0.004447 -0.031906 0.353803 -0.042696 -0.000037 7 8 1 S -0.028155 0.006877 2 N 0.002896 0.004447 3 C 0.005312 -0.031906 4 C -0.023227 0.353803 5 C 0.339997 -0.042696 6 H -0.000071 -0.000037 7 H 0.519110 -0.002165 8 H -0.002165 0.558709 Mulliken atomic charges: 1 1 S 0.401358 2 N -0.470982 3 C 0.017962 4 C -0.099242 5 C -0.347894 6 H 0.159527 7 H 0.186304 8 H 0.152967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.401358 2 N -0.470982 3 C 0.177489 4 C 0.053725 5 C -0.161590 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.069810 2 N -0.259641 3 C 0.127425 4 C -0.161716 5 C 0.039071 6 H 0.037154 7 H 0.084564 8 H 0.063333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.069810 2 N -0.259641 3 C 0.164579 4 C -0.098383 5 C 0.123635 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.8135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1354 Y= 2.2749 Z= -0.1108 Tot= 2.5450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7746 YY= -35.0114 ZZ= -37.5806 XY= -1.5164 XZ= 0.0094 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0143 YY= -0.2225 ZZ= -2.7917 XY= -1.5164 XZ= 0.0094 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1914 YYY= 11.8779 ZZZ= -0.1680 XYY= 1.0811 XXY= -1.0849 XXZ= -0.1672 XZZ= -1.3163 YZZ= -1.1739 YYZ= -0.1233 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.0049 YYYY= -200.6108 ZZZZ= -40.9429 XXXY= -0.5078 XXXZ= 0.0114 YYYX= -6.9298 YYYZ= -0.0049 ZZZX= 0.0487 ZZZY= -0.0042 XXYY= -68.2419 XXZZ= -54.6204 YYZZ= -43.7522 XXYZ= 0.0005 YYXZ= -0.0185 ZZXY= -0.5425 N-N= 2.054931906784D+02 E-N=-1.753505909679D+03 KE= 5.661037297816D+02 Exact polarizability: 62.713 -1.313 52.832 -0.023 0.001 23.045 Approx polarizability: 113.847 -1.683 98.288 0.008 0.020 35.568 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025308 -0.000020885 -0.000334649 2 7 0.000067701 0.000041585 0.000624802 3 6 -0.000098077 0.000045148 -0.000045327 4 6 0.000039388 -0.000011007 0.000211509 5 6 0.000010200 -0.000036399 0.000402079 6 1 0.000004671 -0.000018185 -0.000235665 7 1 -0.000011030 0.000000950 -0.000332003 8 1 0.000012455 -0.000001207 -0.000290746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624802 RMS 0.000202475 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. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.4931906784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 205.4931906784 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) = -569.040765414 A.U. after 8 cycles Convg = 0.9359D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 85 NOA= 22 NOB= 22 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93196 -14.35491 -10.23213 -10.23036 -10.20607 Alpha occ. eigenvalues -- -7.99114 -5.95605 -5.95118 -5.94788 -0.96026 Alpha occ. eigenvalues -- -0.78892 -0.75029 -0.58962 -0.57086 -0.51828 Alpha occ. eigenvalues -- -0.42561 -0.41707 -0.40765 -0.35658 -0.29308 Alpha occ. eigenvalues -- -0.27392 -0.26242 Alpha virt. eigenvalues -- -0.03249 0.01362 0.05461 0.08864 0.10425 Alpha virt. eigenvalues -- 0.16136 0.16382 0.23262 0.28671 0.29754 Alpha virt. eigenvalues -- 0.35506 0.35830 0.40610 0.43863 0.52609 Alpha virt. eigenvalues -- 0.53590 0.54190 0.58292 0.59750 0.61695 Alpha virt. eigenvalues -- 0.63554 0.68514 0.76704 0.78013 0.79819 Alpha virt. eigenvalues -- 0.81765 0.83217 0.87814 0.88762 0.92945 Alpha virt. eigenvalues -- 0.94813 0.99529 1.02093 1.08215 1.10731 Alpha virt. eigenvalues -- 1.16986 1.31748 1.35424 1.40817 1.45798 Alpha virt. eigenvalues -- 1.50665 1.73559 1.76449 1.87206 1.87916 Alpha virt. eigenvalues -- 1.90538 1.99226 2.21401 2.23571 2.25453 Alpha virt. eigenvalues -- 2.26678 2.30245 2.44038 2.49231 2.60481 Alpha virt. eigenvalues -- 2.66821 2.86535 2.96704 3.79710 3.94520 Alpha virt. eigenvalues -- 4.09547 4.18849 4.39267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.231700 0.254113 -0.100185 -0.099274 0.324433 0.009136 2 N 0.254113 6.868789 0.509758 -0.067255 -0.051925 -0.049843 3 C -0.100185 0.509758 4.803823 0.461080 -0.034763 0.368919 4 C -0.099274 -0.067255 0.461080 4.972364 0.563614 -0.061861 5 C 0.324433 -0.051925 -0.034763 0.563614 5.242490 0.006744 6 H 0.009136 -0.049843 0.368919 -0.061861 0.006744 0.567486 7 H -0.028155 0.002896 0.005312 -0.023227 0.339997 -0.000071 8 H 0.006877 0.004447 -0.031906 0.353803 -0.042696 -0.000037 7 8 1 S -0.028155 0.006877 2 N 0.002896 0.004447 3 C 0.005312 -0.031906 4 C -0.023227 0.353803 5 C 0.339997 -0.042696 6 H -0.000071 -0.000037 7 H 0.519109 -0.002165 8 H -0.002165 0.558709 Mulliken atomic charges: 1 1 S 0.401357 2 N -0.470980 3 C 0.017960 4 C -0.099242 5 C -0.347893 6 H 0.159527 7 H 0.186305 8 H 0.152967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.401357 2 N -0.470980 3 C 0.177488 4 C 0.053725 5 C -0.161589 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.069809 2 N -0.259640 3 C 0.127424 4 C -0.161717 5 C 0.039072 6 H 0.037154 7 H 0.084565 8 H 0.063333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.069809 2 N -0.259640 3 C 0.164578 4 C -0.098384 5 C 0.123637 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 376.8135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1354 Y= 2.2749 Z= 0.1106 Tot= 2.5449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7746 YY= -35.0114 ZZ= -37.5806 XY= -1.5165 XZ= -0.0093 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0143 YY= -0.2225 ZZ= -2.7917 XY= -1.5165 XZ= -0.0093 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1914 YYY= 11.8779 ZZZ= 0.1679 XYY= 1.0811 XXY= -1.0849 XXZ= 0.1663 XZZ= -1.3163 YZZ= -1.1739 YYZ= 0.1233 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.0050 YYYY= -200.6107 ZZZZ= -40.9429 XXXY= -0.5078 XXXZ= -0.0107 YYYX= -6.9298 YYYZ= 0.0074 ZZZX= -0.0484 ZZZY= 0.0041 XXYY= -68.2419 XXZZ= -54.6204 YYZZ= -43.7522 XXYZ= -0.0007 YYXZ= 0.0187 ZZXY= -0.5425 N-N= 2.054931906784D+02 E-N=-1.753505910714D+03 KE= 5.661037303727D+02 Exact polarizability: 62.713 -1.313 52.832 0.022 0.000 23.045 Approx polarizability: 113.847 -1.683 98.288 -0.010 -0.020 35.568 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025263 -0.000020869 0.000360228 2 7 0.000067690 0.000041472 -0.000655973 3 6 -0.000098123 0.000045165 0.000067995 4 6 0.000039370 -0.000010985 -0.000209337 5 6 0.000010199 -0.000036315 -0.000418202 6 1 0.000004688 -0.000018189 0.000234623 7 1 -0.000011033 0.000000932 0.000329485 8 1 0.000012472 -0.000001211 0.000291181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655973 RMS 0.000209619 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= 3.1590091028D-04 Isotropic polarizability= 46.20 Bohr**3. 1 2 3 1 0.627129D+02 2 -0.131285D+01 0.528338D+02 3 -0.369836D-03 0.189222D-03 0.230446D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1111299885D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.3254432205D-04 Max difference in off-diagonal hyperpolarizabilities= 4.9675732585D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.220006D+02 K= 2 block: 1 2 1 0.173242D+02 2 0.259584D+02 0.528643D+02 K= 3 block: 1 2 3 1 -0.119162D-02 2 -0.558808D-03 0.807794D-03 3 -0.119431D+02 0.239124D+00 -0.148449D-02 Full mass-weighted force constant matrix: Low frequencies --- -10.3052 -0.0048 -0.0040 -0.0027 8.5359 13.7342 Low frequencies --- 477.2352 603.2552 641.3812 Diagonal vibrational polarizability: 1.1932734 1.0119614 4.1880484 Diagonal vibrational hyperpolarizability: 8.1406516 10.5464710 -0.0019144 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 -- 477.2351 603.2551 641.3810 Red. masses -- 5.9518 3.1890 12.1596 Frc consts -- 0.7987 0.6838 2.9471 IR Inten -- 5.2792 4.3367 0.1000 Raman Activ -- 1.4030 0.0918 8.7406 Depolar (P) -- 0.7500 0.7500 0.3586 Depolar (U) -- 0.8571 0.8571 0.5279 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.18 0.00 0.00 -0.02 0.47 -0.04 0.00 2 7 0.00 0.00 -0.35 0.00 0.00 0.21 -0.30 -0.08 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.27 -0.29 -0.02 0.00 4 6 0.00 0.00 0.23 0.00 0.00 0.23 -0.31 -0.01 0.00 5 6 0.00 0.00 -0.39 0.00 0.00 -0.13 -0.22 0.22 0.00 6 1 0.00 0.00 0.15 0.00 0.00 -0.73 -0.22 0.10 0.00 7 1 0.00 0.00 -0.66 0.00 0.00 -0.15 -0.49 0.15 0.00 8 1 0.00 0.00 0.42 0.00 0.00 0.51 -0.19 -0.23 0.00 4 5 6 A A A Frequencies -- 736.6711 744.1292 816.1318 Red. masses -- 9.4385 1.1717 6.1042 Frc consts -- 3.0179 0.3823 2.3955 IR Inten -- 8.3241 64.7493 20.4900 Raman Activ -- 6.0317 2.0712 10.4652 Depolar (P) -- 0.5496 0.7500 0.1383 Depolar (U) -- 0.7093 0.8571 0.2429 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.30 0.00 0.00 0.00 -0.01 0.08 0.07 0.00 2 7 0.28 -0.47 0.00 0.00 0.00 -0.01 -0.02 0.38 0.00 3 6 0.15 -0.13 0.00 0.00 0.00 0.00 0.18 -0.07 0.00 4 6 -0.26 -0.08 0.00 0.00 0.00 0.08 -0.08 -0.16 0.00 5 6 -0.22 -0.06 0.00 0.00 0.00 0.09 -0.22 -0.38 0.00 6 1 0.44 0.22 0.00 0.00 0.00 -0.21 -0.02 -0.31 0.00 7 1 -0.19 -0.06 0.00 0.00 0.00 -0.76 -0.24 -0.40 0.00 8 1 -0.39 0.13 0.00 0.00 0.00 -0.60 -0.38 0.34 0.00 7 8 9 A A A Frequencies -- 878.5905 883.5510 927.4914 Red. masses -- 1.2312 4.2952 1.3897 Frc consts -- 0.5599 1.9756 0.7043 IR Inten -- 1.0120 6.5779 1.9650 Raman Activ -- 1.4122 1.4125 2.3877 Depolar (P) -- 0.7500 0.4341 0.7500 Depolar (U) -- 0.8571 0.6054 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.01 0.09 0.16 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.08 0.18 -0.18 0.00 0.00 0.00 0.15 4 6 0.00 0.00 0.07 -0.23 -0.18 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 -0.09 -0.01 0.31 0.00 0.00 0.00 0.04 6 1 0.00 0.00 -0.49 0.18 -0.18 0.00 0.00 0.00 -0.83 7 1 0.00 0.00 0.60 0.58 0.47 0.00 0.00 0.00 -0.21 8 1 0.00 0.00 -0.62 -0.20 -0.22 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1065.5311 1102.6679 1284.2496 Red. masses -- 1.7984 1.1859 1.3428 Frc consts -- 1.2030 0.8496 1.3048 IR Inten -- 0.8703 8.3795 10.9286 Raman Activ -- 5.8507 12.0956 2.6162 Depolar (P) -- 0.1604 0.5833 0.5778 Depolar (U) -- 0.2764 0.7368 0.7324 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 2 7 0.05 0.03 0.00 -0.02 -0.03 0.00 0.12 0.00 0.00 3 6 -0.06 0.18 0.00 -0.04 0.05 0.00 -0.06 0.04 0.00 4 6 -0.06 -0.15 0.00 -0.05 0.01 0.00 -0.01 0.04 0.00 5 6 0.00 -0.07 0.00 0.04 -0.07 0.00 -0.08 -0.02 0.00 6 1 0.21 0.54 0.00 -0.02 0.09 0.00 -0.60 -0.63 0.00 7 1 0.24 -0.02 0.00 0.79 0.11 0.00 0.30 0.07 0.00 8 1 0.24 -0.69 0.00 -0.33 0.48 0.00 0.19 -0.30 0.00 13 14 15 A A A Frequencies -- 1360.3650 1448.7743 1565.7429 Red. masses -- 2.6670 4.3169 4.6786 Frc consts -- 2.9079 5.3386 6.7578 IR Inten -- 0.6537 20.0249 4.0993 Raman Activ -- 10.6798 22.3436 1.0773 Depolar (P) -- 0.1055 0.5165 0.1709 Depolar (U) -- 0.1908 0.6811 0.2920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 7 0.17 0.05 0.00 -0.09 -0.11 0.00 0.18 0.08 0.00 3 6 -0.18 0.04 0.00 0.14 0.29 0.00 -0.30 -0.17 0.00 4 6 -0.12 -0.12 0.00 0.18 -0.32 0.00 0.29 -0.11 0.00 5 6 0.23 0.02 0.00 -0.12 0.14 0.00 -0.26 0.08 0.00 6 1 -0.31 -0.10 0.00 -0.42 -0.37 0.00 0.27 0.55 0.00 7 1 -0.61 -0.21 0.00 -0.20 0.16 0.00 0.18 0.23 0.00 8 1 -0.44 0.37 0.00 -0.30 0.49 0.00 0.00 0.45 0.00 16 17 18 A A A Frequencies -- 3206.2112 3242.9853 3268.7464 Red. masses -- 1.0910 1.0918 1.0997 Frc consts -- 6.6079 6.7653 6.9232 IR Inten -- 10.1231 2.6865 0.8972 Raman Activ -- 130.2018 104.7039 126.5338 Depolar (P) -- 0.3871 0.3983 0.1758 Depolar (U) -- 0.5582 0.5697 0.2990 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.07 0.04 0.00 0.03 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.08 0.00 6 1 0.76 -0.61 0.00 -0.14 0.12 0.00 -0.04 0.03 0.00 7 1 0.00 0.02 0.00 -0.08 0.34 0.00 0.23 -0.90 0.00 8 1 -0.17 -0.10 0.00 -0.78 -0.47 0.00 -0.30 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 84.99862 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 221.08276 313.41082 534.49358 X 0.99971 -0.02392 0.00000 Y 0.02392 0.99971 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39177 0.27636 0.16205 Rotational constants (GHZ): 8.16319 5.75839 3.37654 Zero-point vibrational energy 145069.4 (Joules/Mol) 34.67242 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 686.63 867.95 922.80 1059.90 1070.63 (Kelvin) 1174.23 1264.09 1271.23 1334.45 1533.06 1586.49 1847.75 1957.26 2084.46 2252.75 4613.02 4665.93 4702.99 Zero-point correction= 0.055254 (Hartree/Particle) Thermal correction to Energy= 0.059142 Thermal correction to Enthalpy= 0.060086 Thermal correction to Gibbs Free Energy= 0.028134 Sum of electronic and zero-point Energies= -568.985470 Sum of electronic and thermal Energies= -568.981582 Sum of electronic and thermal Enthalpies= -568.980638 Sum of electronic and thermal Free Energies= -569.012591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.112 13.896 67.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.234 Rotational 0.889 2.981 25.119 Vibrational 35.335 7.934 2.897 Vibration 1 0.834 1.301 0.718 Vibration 2 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.114646D-12 -12.940639 -29.796923 Total V=0 0.298120D+13 12.474391 28.723346 Vib (Bot) 0.540301D-25 -25.267365 -58.180257 Vib (Bot) 1 0.351279D+00 -0.454348 -1.046175 Vib (Bot) 2 0.246694D+00 -0.607841 -1.399605 Vib (V=0) 0.140497D+01 0.147666 0.340013 Vib (V=0) 1 0.111106D+01 0.045738 0.105316 Vib (V=0) 2 0.105755D+01 0.024299 0.055952 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308016D+08 7.488573 17.243077 Rotational 0.688893D+05 4.838152 11.140257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032134 0.000012790 -0.000001006 2 7 0.000078858 -0.000015585 0.000014136 3 6 -0.000043164 0.000011334 -0.000099244 4 6 0.000021412 0.000001087 0.000034427 5 6 -0.000015995 -0.000008063 0.000034308 6 1 -0.000008670 -0.000000522 0.000015974 7 1 -0.000008083 -0.000001259 -0.000007704 8 1 0.000007776 0.000000218 0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099244 RMS 0.000031253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000032( 1) 0.000013( 9) -0.000001( 17) 2 N 0.000079( 2) -0.000016( 10) 0.000014( 18) 3 C -0.000043( 3) 0.000011( 11) -0.000099( 19) 4 C 0.000021( 4) 0.000001( 12) 0.000034( 20) 5 C -0.000016( 5) -0.000008( 13) 0.000034( 21) 6 H -0.000009( 6) -0.000001( 14) 0.000016( 22) 7 H -0.000008( 7) -0.000001( 15) -0.000008( 23) 8 H 0.000008( 8) 0.000000( 16) 0.000009( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000099244 RMS 0.000031253 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 --- 0.02345 0.04607 0.04648 0.05636 0.05655 Eigenvalues --- 0.11538 0.15518 0.15890 0.22566 0.23586 Eigenvalues --- 0.25067 0.40171 0.50009 0.62612 0.85810 Eigenvalues --- 1.03071 1.13811 1.29090 Angle between quadratic step and forces= 56.41 degrees. Linear search not attempted -- first point. TrRot= 0.000018 0.000014 -0.000004 -0.000002 0.000005 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.65350 -0.00003 0.00000 -0.00008 -0.00007 -1.65357 Y1 -0.00008 0.00001 0.00000 0.00008 0.00010 0.00001 Z1 -1.43464 0.00000 0.00000 0.00000 0.00000 -1.43464 X2 -1.64689 0.00008 0.00000 0.00013 0.00015 -1.64674 Y2 0.00009 -0.00002 0.00000 -0.00012 -0.00010 -0.00001 Z2 1.74353 0.00001 0.00000 -0.00004 -0.00004 1.74349 X3 0.71773 -0.00004 0.00000 0.00001 0.00004 0.71777 Y3 -0.00004 0.00001 0.00000 0.00004 0.00006 0.00002 Z3 2.52503 -0.00010 0.00000 -0.00016 -0.00017 2.52486 X4 2.64785 0.00002 0.00000 0.00014 0.00016 2.64802 Y4 0.00002 0.00000 0.00000 0.00003 0.00004 0.00005 Z4 0.64361 0.00003 0.00000 0.00006 0.00004 0.64365 X5 1.58974 -0.00002 0.00000 -0.00003 -0.00002 1.58972 Y5 0.00010 -0.00001 0.00000 -0.00006 -0.00005 0.00006 Z5 -1.71844 0.00003 0.00000 0.00011 0.00009 -1.71834 X6 1.06176 -0.00001 0.00000 -0.00020 -0.00017 1.06159 Y6 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 Z6 4.55028 0.00002 0.00000 -0.00007 -0.00008 4.55020 X7 2.53229 -0.00001 0.00000 -0.00026 -0.00025 2.53204 Y7 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 Z7 -3.53405 -0.00001 0.00000 -0.00003 -0.00004 -3.53410 X8 4.65826 0.00001 0.00000 0.00012 0.00015 4.65841 Y8 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 Z8 1.03200 0.00001 0.00000 0.00022 0.00019 1.03220 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.333719D-08 Optimization completed. -- Stationary point found. 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DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 13 minutes 14.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:49:08 2010.