Entering Gaussian System, Link 0=g03 Input=a00011.gjf Output=a00011.log Initial command: l1.exe .\gxx.inp a00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5056. 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 17-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; ------------------ Methyl thiocyanate ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.70994 0.45792 -0.02401 C 0.99142 0.43623 -0.02251 N 2.15734 0.46201 -0.0228 C -1.04684 -1.35103 0.06957 H -2.13562 -1.44323 0.07449 H -0.63699 -1.76802 0.9905 H -0.63724 -1.8608 -0.80354 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 -0.709937 0.457922 -0.024015 2 6 0 0.991416 0.436234 -0.022514 3 7 0 2.157340 0.462014 -0.022796 4 6 0 -1.046838 -1.351035 0.069574 5 1 0 -2.135621 -1.443230 0.074489 6 1 0 -0.636990 -1.768017 0.990502 7 1 0 -0.637240 -1.860802 -0.803540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.701492 0.000000 3 N 2.867280 1.166209 0.000000 4 C 1.842441 2.712432 3.682720 0.000000 5 H 2.378373 3.649679 4.697758 1.092691 0.000000 6 H 2.447319 2.921751 3.715923 1.090852 1.786186 7 H 2.447331 2.922139 3.716815 1.090853 1.786182 6 7 6 H 0.000000 7 H 1.796439 0.000000 Stoichiometry C2H3NS Framework group C1[X(C2H3NS)] Deg. of freedom 15 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 -0.461531 -0.708004 -0.000051 2 6 0 1.083368 0.004989 0.000347 3 7 0 2.158640 0.456470 -0.000176 4 6 0 -1.507171 0.808975 -0.000001 5 1 0 -2.539114 0.449713 -0.000632 6 1 0 -1.321586 1.399960 -0.897917 7 1 0 -1.322467 1.399313 0.898522 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7129499 4.0443775 3.2844719 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -0.872166904734 -1.337933337935 -0.000096310030 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 -0.872166904734 -1.337933337935 -0.000096310030 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 -0.872166904734 -1.337933337935 -0.000096310030 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 -0.872166904734 -1.337933337935 -0.000096310030 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -0.872166904734 -1.337933337935 -0.000096310030 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 2.047269744046 0.009428621753 0.000656181881 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 7 SP 3 bf 21 - 24 2.047269744046 0.009428621753 0.000656181881 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 8 SP 1 bf 25 - 28 2.047269744046 0.009428621753 0.000656181881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 2.047269744046 0.009428621753 0.000656181881 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 4.079237791221 0.862603725618 -0.000332713872 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 N3 Shell 11 SP 3 bf 36 - 39 4.079237791221 0.862603725618 -0.000332713872 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 N3 Shell 12 SP 1 bf 40 - 43 4.079237791221 0.862603725618 -0.000332713872 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 4.079237791221 0.862603725618 -0.000332713872 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.848141207275 1.528740300304 -0.000002708538 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 -2.848141207275 1.528740300304 -0.000002708538 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 -2.848141207275 1.528740300304 -0.000002708538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.848141207275 1.528740300304 -0.000002708538 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 -4.798229204088 0.849834881279 -0.001193946134 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 -4.798229204088 0.849834881279 -0.001193946134 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 -2.497436420153 2.645540290540 -1.696817195625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 -2.497436420153 2.645540290540 -1.696817195625 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 -2.499099659188 2.644318623471 1.697960259280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 -2.499099659188 2.644318623471 1.697960259280 0.1612777588D+00 0.1000000000D+01 There are 70 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 3785292. 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) = -530.931390737 A.U. after 14 cycles Convg = 0.5456D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519881. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.93903 -14.34463 -10.24965 -10.24847 -7.99904 Alpha occ. eigenvalues -- -5.96486 -5.96020 -5.95332 -0.91216 -0.83018 Alpha occ. eigenvalues -- -0.70630 -0.51588 -0.46412 -0.45173 -0.40212 Alpha occ. eigenvalues -- -0.37115 -0.36387 -0.33159 -0.26703 Alpha virt. eigenvalues -- -0.02868 0.03708 0.03807 0.06291 0.09530 Alpha virt. eigenvalues -- 0.13072 0.13805 0.19910 0.32719 0.35201 Alpha virt. eigenvalues -- 0.35316 0.46345 0.49134 0.54063 0.54885 Alpha virt. eigenvalues -- 0.55525 0.67116 0.67563 0.73549 0.74223 Alpha virt. eigenvalues -- 0.78114 0.81668 0.82701 0.85828 0.86429 Alpha virt. eigenvalues -- 0.87590 0.87812 0.94618 1.02259 1.16488 Alpha virt. eigenvalues -- 1.22290 1.47632 1.51508 1.52891 1.59159 Alpha virt. eigenvalues -- 1.60144 1.65956 1.69432 1.95093 1.95952 Alpha virt. eigenvalues -- 2.08973 2.19116 2.21229 2.58833 2.58859 Alpha virt. eigenvalues -- 2.62211 2.98946 3.79995 3.92482 4.14059 Alpha virt. eigenvalues -- 4.25868 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.93903 -14.34463 -10.24965 -10.24847 -7.99904 1 1 S 1S 0.99611 -0.00001 0.00000 0.00000 -0.27973 2 2S 0.01486 0.00001 -0.00001 -0.00004 1.02214 3 2PX 0.00005 -0.00003 0.00003 0.00002 0.00381 4 2PY 0.00010 -0.00002 0.00002 -0.00001 0.00879 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02425 -0.00040 0.00050 0.00011 0.07867 7 3PX -0.00012 0.00009 0.00020 -0.00028 0.00189 8 3PY -0.00016 0.00005 0.00002 0.00027 0.00229 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00255 -0.00032 0.00549 0.00261 -0.01345 11 4PX -0.00015 -0.00012 0.00254 -0.00068 0.00106 12 4PY 0.00006 -0.00012 0.00177 0.00143 -0.00146 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00849 0.00031 -0.00049 -0.00008 -0.01629 15 5YY 0.00849 0.00013 -0.00026 -0.00011 -0.01715 16 5ZZ 0.00850 0.00009 -0.00027 -0.00016 -0.01785 17 5XY 0.00001 0.00013 -0.00021 0.00000 0.00025 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00001 0.00007 0.99262 0.00172 -0.00012 21 2S 0.00018 0.00020 0.04964 0.00000 0.00019 22 2PX -0.00011 -0.00067 -0.00053 0.00008 0.00043 23 2PY -0.00005 -0.00028 -0.00024 -0.00001 0.00021 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00104 -0.00178 -0.00646 -0.00032 0.01051 26 3PX -0.00122 -0.00134 0.00657 -0.00032 0.01098 27 3PY -0.00054 -0.00055 0.00260 0.00002 0.00503 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00023 -0.00118 -0.00882 -0.00006 -0.00055 30 4YY -0.00003 -0.00016 -0.00991 -0.00004 -0.00021 31 4ZZ 0.00001 0.00007 -0.01017 -0.00014 -0.00003 32 4XY -0.00013 -0.00061 0.00066 -0.00007 -0.00027 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S -0.00003 0.99280 -0.00052 0.00000 0.00038 36 2S -0.00005 0.03453 0.00016 -0.00001 0.00147 37 2PX -0.00010 -0.00200 0.00012 -0.00004 -0.00008 38 2PY -0.00004 -0.00084 0.00004 0.00001 -0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00167 0.00546 -0.00584 0.00031 -0.01652 41 3PX -0.00051 -0.00071 0.00218 -0.00004 0.00510 42 3PY -0.00020 -0.00030 0.00099 -0.00015 0.00197 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00001 -0.00724 0.00020 0.00001 0.00063 45 4YY -0.00007 -0.00811 0.00010 0.00001 0.00078 46 4ZZ -0.00008 -0.00828 0.00009 0.00001 0.00079 47 4XY 0.00004 0.00051 0.00004 0.00002 -0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 C 1S -0.00001 0.00000 -0.00177 0.99289 0.00000 51 2S 0.00004 0.00000 -0.00014 0.04971 0.00052 52 2PX 0.00008 0.00000 -0.00018 0.00025 -0.00044 53 2PY -0.00011 -0.00001 0.00001 -0.00045 0.00064 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00038 0.00000 -0.00046 -0.01481 -0.00118 56 3PX -0.00012 -0.00001 0.00057 -0.00044 0.00103 57 3PY 0.00006 -0.00004 0.00057 0.00069 -0.00059 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00004 0.00000 0.00001 -0.00924 -0.00013 60 4YY -0.00003 0.00002 -0.00007 -0.00929 -0.00058 61 4ZZ -0.00002 0.00001 -0.00004 -0.00914 0.00012 62 4XY 0.00001 0.00000 0.00001 0.00014 0.00048 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00004 0.00000 0.00001 -0.00012 0.00005 66 2S -0.00026 -0.00002 0.00078 0.00239 0.00168 67 6 H 1S -0.00003 0.00000 -0.00004 -0.00010 -0.00001 68 2S -0.00019 0.00004 -0.00035 0.00234 0.00126 69 7 H 1S -0.00003 0.00000 -0.00004 -0.00010 -0.00001 70 2S -0.00019 0.00004 -0.00035 0.00234 0.00127 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -5.96486 -5.96020 -5.95332 -0.91216 -0.83018 1 1 S 1S 0.00115 0.00267 0.00000 0.01785 0.05647 2 2S -0.00411 -0.00992 0.00000 -0.08229 -0.25537 3 2PX 0.99007 0.01415 -0.00031 -0.01780 -0.00784 4 2PY -0.01442 0.99067 -0.00027 -0.01620 -0.04973 5 2PZ 0.00031 0.00027 0.99138 0.00000 -0.00001 6 3S 0.00051 0.00083 0.00000 0.15740 0.52743 7 3PX 0.03451 0.00127 -0.00001 0.03543 0.02065 8 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0.00070 -0.00480 66 67 68 69 70 66 2S 0.10926 67 6 H 1S -0.00527 0.20922 68 2S -0.01166 0.09273 0.11289 69 7 H 1S -0.00527 -0.00045 -0.00606 0.20922 70 2S -0.01166 -0.00606 -0.01720 0.09273 0.11290 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98840 3 2PX 1.98620 4 2PY 1.98886 5 2PZ 1.99226 6 3S 1.42874 7 3PX 0.77292 8 3PY 0.96636 9 3PZ 1.27047 10 4S 0.42960 11 4PX 0.09133 12 4PY 0.23010 13 4PZ 0.58788 14 5XX 0.01976 15 5YY -0.00112 16 5ZZ -0.02389 17 5XY 0.03408 18 5XZ 0.00824 19 5YZ 0.00530 20 2 C 1S 1.99196 21 2S 0.72601 22 2PX 0.75819 23 2PY 0.63689 24 2PZ 0.59797 25 3S 0.43972 26 3PX 0.04851 27 3PY 0.30874 28 3PZ 0.36485 29 4XX 0.01803 30 4YY -0.01728 31 4ZZ -0.02676 32 4XY 0.01113 33 4XZ 0.01562 34 4YZ 0.00306 35 3 N 1S 1.99286 36 2S 0.85300 37 2PX 0.88193 38 2PY 0.67022 39 2PZ 0.69711 40 3S 1.09451 41 3PX 0.40109 42 3PY 0.38508 43 3PZ 0.42356 44 4XX -0.01042 45 4YY -0.01661 46 4ZZ -0.02031 47 4XY 0.01219 48 4XZ 0.01140 49 4YZ 0.00198 50 4 C 1S 1.99182 51 2S 0.68096 52 2PX 0.68765 53 2PY 0.64482 54 2PZ 0.75536 55 3S 0.71839 56 3PX 0.35623 57 3PY 0.33505 58 3PZ 0.39719 59 4XX 0.00444 60 4YY 0.00004 61 4ZZ 0.00761 62 4XY 0.00681 63 4XZ 0.00172 64 4YZ 0.01178 65 5 H 1S 0.51958 66 2S 0.27928 67 6 H 1S 0.51996 68 2S 0.26652 69 7 H 1S 0.51996 70 2S 0.26652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.430323 0.256742 -0.052923 0.244368 -0.030352 -0.037023 2 C 0.256742 4.871503 0.772709 -0.021966 0.002733 -0.002550 3 N -0.052923 0.772709 6.657918 -0.001202 -0.000010 0.000545 4 C 0.244368 -0.021966 -0.001202 5.274499 0.364509 0.369822 5 H -0.030352 0.002733 -0.000010 0.364509 0.506228 -0.022119 6 H -0.037023 -0.002550 0.000545 0.369822 -0.022119 0.507568 7 H -0.037023 -0.002551 0.000542 0.369829 -0.022125 -0.029766 7 1 S -0.037023 2 C -0.002551 3 N 0.000542 4 C 0.369829 5 H -0.022125 6 H -0.029766 7 H 0.507583 Mulliken atomic charges: 1 1 S 0.225888 2 C 0.123380 3 N -0.377579 4 C -0.599859 5 H 0.201135 6 H 0.213523 7 H 0.213512 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.225888 2 C 0.123380 3 N -0.377579 4 C 0.028311 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.049764 2 C 0.122492 3 N -0.320093 4 C 0.111067 5 H 0.029518 6 H 0.003631 7 H 0.003621 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.049764 2 C 0.122492 3 N -0.320093 4 C 0.147837 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.1143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0336 Y= 0.3715 Z= 0.0004 Tot= 4.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2473 YY= -29.9909 ZZ= -30.9754 XY= -3.4501 XZ= 0.0013 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5095 YY= 1.7470 ZZ= 0.7625 XY= -3.4501 XZ= 0.0013 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4344 YYY= 0.5379 ZZZ= 0.0012 XYY= -2.1451 XXY= -4.5143 XXZ= -0.0002 XZZ= -0.7197 YZZ= 2.2441 YYZ= -0.0012 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.0171 YYYY= -113.2404 ZZZZ= -40.6119 XXXY= -12.3850 XXXZ= 0.0094 YYYX= -3.2229 YYYZ= -0.0010 ZZZX= -0.0026 ZZZY= 0.0015 XXYY= -79.4805 XXZZ= -66.4014 YYZZ= -25.0712 XXYZ= 0.0033 YYXZ= 0.0004 ZZXY= -2.2522 N-N= 1.361345622013D+02 E-N=-1.526273222575D+03 KE= 5.283384244675D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.93903 120.97857 2 (A)--O -14.34463 21.96335 3 (A)--O -10.24965 15.87577 4 (A)--O -10.24847 15.88240 5 (A)--O -7.99904 18.50013 6 (A)--O -5.96486 17.49322 7 (A)--O -5.96020 17.51145 8 (A)--O -5.95332 17.52795 9 (A)--O -0.91216 2.23711 10 (A)--O -0.83018 1.99270 11 (A)--O -0.70630 1.68698 12 (A)--O -0.51588 1.76756 13 (A)--O -0.46412 1.01737 14 (A)--O -0.45173 1.19822 15 (A)--O -0.40212 1.69089 16 (A)--O -0.37115 1.39097 17 (A)--O -0.36387 1.98289 18 (A)--O -0.33159 1.60708 19 (A)--O -0.26703 1.86461 20 (A)--V -0.02868 1.66504 21 (A)--V 0.03708 1.67006 22 (A)--V 0.03807 2.24101 23 (A)--V 0.06291 1.69861 24 (A)--V 0.09530 1.02785 25 (A)--V 0.13072 1.09989 26 (A)--V 0.13805 0.97190 27 (A)--V 0.19910 1.23251 28 (A)--V 0.32719 2.23608 29 (A)--V 0.35201 2.16912 30 (A)--V 0.35316 1.93102 31 (A)--V 0.46345 1.93548 32 (A)--V 0.49134 1.74005 33 (A)--V 0.54063 2.30772 34 (A)--V 0.54885 1.93271 35 (A)--V 0.55525 2.07860 36 (A)--V 0.67116 2.14995 37 (A)--V 0.67563 1.92609 38 (A)--V 0.73549 2.61983 39 (A)--V 0.74223 2.56425 40 (A)--V 0.78114 2.66151 41 (A)--V 0.81668 2.34958 42 (A)--V 0.82701 2.65211 43 (A)--V 0.85828 2.60939 44 (A)--V 0.86429 2.44843 45 (A)--V 0.87590 2.40183 46 (A)--V 0.87812 2.33216 47 (A)--V 0.94618 2.62270 48 (A)--V 1.02259 2.94879 49 (A)--V 1.16488 2.61720 50 (A)--V 1.22290 2.86369 51 (A)--V 1.47632 2.75251 52 (A)--V 1.51508 2.61297 53 (A)--V 1.52891 2.63530 54 (A)--V 1.59159 2.94984 55 (A)--V 1.60144 2.98434 56 (A)--V 1.65956 2.91434 57 (A)--V 1.69432 2.98308 58 (A)--V 1.95093 3.06037 59 (A)--V 1.95952 3.07725 60 (A)--V 2.08973 3.79722 61 (A)--V 2.19116 3.59931 62 (A)--V 2.21229 3.62207 63 (A)--V 2.58833 4.03873 64 (A)--V 2.58859 3.94417 65 (A)--V 2.62211 4.39733 66 (A)--V 2.98946 6.06739 67 (A)--V 3.79995 11.16862 68 (A)--V 3.92482 10.94840 69 (A)--V 4.14059 10.25346 70 (A)--V 4.25868 10.76301 Total kinetic energy from orbitals= 5.283384244675D+02 Exact polarizability: 57.958 2.923 35.221 -0.003 -0.001 26.418 Approx polarizability: 97.988 12.747 53.255 -0.011 -0.004 37.628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000166657 -0.000153140 -0.000008975 2 6 -0.000200072 0.000029503 0.000044007 3 7 0.000319766 -0.000019013 -0.000026462 4 6 0.000116219 0.000133009 -0.000008937 5 1 0.000015032 0.000032680 -0.000001782 6 1 -0.000042457 -0.000011783 -0.000009353 7 1 -0.000041832 -0.000011255 0.000011501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319766 RMS 0.000105575 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000167( 1) -0.000153( 8) -0.000009( 15) 2 C -0.000200( 2) 0.000030( 9) 0.000044( 16) 3 N 0.000320( 3) -0.000019( 10) -0.000026( 17) 4 C 0.000116( 4) 0.000133( 11) -0.000009( 18) 5 H 0.000015( 5) 0.000033( 12) -0.000002( 19) 6 H -0.000042( 6) -0.000012( 13) -0.000009( 20) 7 H -0.000042( 7) -0.000011( 14) 0.000012( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000319766 RMS 0.000105575 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.934493129 A.U. after 10 cycles Convg = 0.1970D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93839 -14.34664 -10.25224 -10.24543 -7.99843 Alpha occ. eigenvalues -- -5.96428 -5.95953 -5.95273 -0.91453 -0.82933 Alpha occ. eigenvalues -- -0.70424 -0.51483 -0.46128 -0.44881 -0.40200 Alpha occ. eigenvalues -- -0.37295 -0.36702 -0.33318 -0.26725 Alpha virt. eigenvalues -- -0.02870 0.03502 0.03823 0.06328 0.09872 Alpha virt. eigenvalues -- 0.13535 0.14086 0.19886 0.32844 0.35312 Alpha virt. eigenvalues -- 0.35508 0.46401 0.49417 0.53722 0.55265 Alpha virt. eigenvalues -- 0.55328 0.66931 0.67145 0.73346 0.74194 Alpha virt. eigenvalues -- 0.78123 0.81875 0.82772 0.86262 0.86687 Alpha virt. eigenvalues -- 0.87374 0.87606 0.94914 1.02262 1.16601 Alpha virt. eigenvalues -- 1.22315 1.47335 1.51242 1.52640 1.58987 Alpha virt. eigenvalues -- 1.59918 1.66226 1.69618 1.94810 1.95676 Alpha virt. eigenvalues -- 2.09252 2.19427 2.21554 2.58554 2.58579 Alpha virt. eigenvalues -- 2.61925 2.98674 3.79843 3.92308 4.14324 Alpha virt. eigenvalues -- 4.25746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.426192 0.257268 -0.053573 0.244663 -0.030051 -0.036990 2 C 0.257268 4.866831 0.777017 -0.021603 0.002673 -0.002677 3 N -0.053573 0.777017 6.667038 -0.001208 -0.000010 0.000545 4 C 0.244663 -0.021603 -0.001208 5.273324 0.365989 0.369758 5 H -0.030051 0.002673 -0.000010 0.365989 0.493522 -0.021415 6 H -0.036990 -0.002677 0.000545 0.369758 -0.021415 0.506503 7 H -0.036988 -0.002678 0.000541 0.369766 -0.021421 -0.029563 7 1 S -0.036988 2 C -0.002678 3 N 0.000541 4 C 0.369766 5 H -0.021421 6 H -0.029563 7 H 0.506509 Mulliken atomic charges: 1 1 S 0.229479 2 C 0.123170 3 N -0.390348 4 C -0.600689 5 H 0.210714 6 H 0.213840 7 H 0.213835 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.229479 2 C 0.123170 3 N -0.390348 4 C 0.037699 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.045071 2 C 0.138778 3 N -0.344325 4 C 0.112451 5 H 0.038530 6 H 0.004750 7 H 0.004746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.045071 2 C 0.138778 3 N -0.344325 4 C 0.160477 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.1335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3121 Y= 0.3573 Z= 0.0004 Tot= 4.3268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3145 YY= -29.9642 ZZ= -30.9606 XY= -3.5332 XZ= 0.0014 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5681 YY= 1.7822 ZZ= 0.7858 XY= -3.5332 XZ= 0.0014 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.3302 YYY= 0.5470 ZZZ= 0.0013 XYY= -2.4104 XXY= -4.5745 XXZ= -0.0002 XZZ= -0.8609 YZZ= 2.2302 YYZ= -0.0012 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.6481 YYYY= -113.1129 ZZZZ= -40.5599 XXXY= -13.1989 XXXZ= 0.0099 YYYX= -3.3865 YYYZ= -0.0009 ZZZX= -0.0026 ZZZY= 0.0015 XXYY= -79.3838 XXZZ= -66.4289 YYZZ= -25.0278 XXYZ= 0.0033 YYXZ= 0.0004 ZZXY= -2.2889 N-N= 1.361345622013D+02 E-N=-1.526284607000D+03 KE= 5.283396136446D+02 Exact polarizability: 57.991 2.958 35.212 -0.003 -0.001 26.401 Approx polarizability: 98.121 12.866 53.283 -0.011 -0.004 37.598 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011304 0.000067067 0.000017086 2 6 -0.000806750 -0.000236294 -0.000045983 3 7 0.001079555 0.000232634 0.000027717 4 6 -0.000136016 0.000284364 0.000002118 5 1 0.000127457 -0.000032497 0.000000223 6 1 -0.000126599 -0.000157932 -0.000030203 7 1 -0.000126343 -0.000157342 0.000029042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079555 RMS 0.000318789 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.928495324 A.U. after 10 cycles Convg = 0.1978D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93971 -14.34263 -10.25153 -10.24706 -7.99968 Alpha occ. eigenvalues -- -5.96547 -5.96090 -5.95395 -0.90982 -0.83106 Alpha occ. eigenvalues -- -0.70836 -0.51698 -0.46700 -0.45470 -0.40237 Alpha occ. eigenvalues -- -0.36939 -0.36064 -0.32993 -0.26679 Alpha virt. eigenvalues -- -0.02876 0.03783 0.03913 0.06248 0.09172 Alpha virt. eigenvalues -- 0.12632 0.13526 0.19939 0.32590 0.35090 Alpha virt. eigenvalues -- 0.35125 0.46284 0.48847 0.54353 0.54551 Alpha virt. eigenvalues -- 0.55720 0.67283 0.68001 0.73745 0.74245 Alpha virt. eigenvalues -- 0.78109 0.81457 0.82618 0.85392 0.86167 Alpha virt. eigenvalues -- 0.87824 0.88031 0.94325 1.02256 1.16366 Alpha virt. eigenvalues -- 1.22276 1.47927 1.51773 1.53141 1.59324 Alpha virt. eigenvalues -- 1.60365 1.65690 1.69252 1.95377 1.96227 Alpha virt. eigenvalues -- 2.08693 2.18804 2.20904 2.59112 2.59138 Alpha virt. eigenvalues -- 2.62496 2.99218 3.80141 3.92659 4.13791 Alpha virt. eigenvalues -- 4.25992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.434523 0.256201 -0.052262 0.243936 -0.030639 -0.037059 2 C 0.256201 4.876577 0.768064 -0.022343 0.002793 -0.002420 3 N -0.052262 0.768064 6.649134 -0.001195 -0.000009 0.000546 4 C 0.243936 -0.022343 -0.001195 5.276058 0.362777 0.369878 5 H -0.030639 0.002793 -0.000009 0.362777 0.519277 -0.022831 6 H -0.037059 -0.002420 0.000546 0.369878 -0.022831 0.508638 7 H -0.037061 -0.002421 0.000543 0.369885 -0.022838 -0.029979 7 1 S -0.037061 2 C -0.002421 3 N 0.000543 4 C 0.369885 5 H -0.022838 6 H -0.029979 7 H 0.508662 Mulliken atomic charges: 1 1 S 0.222361 2 C 0.123548 3 N -0.364820 4 C -0.598996 5 H 0.191470 6 H 0.213227 7 H 0.213210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.222361 2 C 0.123548 3 N -0.364820 4 C 0.018911 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.054497 2 C 0.106267 3 N -0.295936 4 C 0.109686 5 H 0.020436 6 H 0.002533 7 H 0.002518 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.054497 2 C 0.106267 3 N -0.295936 4 C 0.135173 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.0974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7553 Y= 0.3854 Z= 0.0004 Tot= 3.7750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1834 YY= -30.0174 ZZ= -30.9902 XY= -3.3673 XZ= 0.0013 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4531 YY= 1.7129 ZZ= 0.7401 XY= -3.3673 XZ= 0.0013 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5347 YYY= 0.5284 ZZZ= 0.0012 XYY= -1.8803 XXY= -4.4545 XXZ= -0.0002 XZZ= -0.5791 YZZ= 2.2577 YYZ= -0.0013 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.4284 YYYY= -113.3681 ZZZZ= -40.6637 XXXY= -11.5728 XXXZ= 0.0088 YYYX= -3.0601 YYYZ= -0.0011 ZZZX= -0.0027 ZZZY= 0.0014 XXYY= -79.5805 XXZZ= -66.3765 YYZZ= -25.1144 XXYZ= 0.0032 YYXZ= 0.0004 ZZXY= -2.2157 N-N= 1.361345622013D+02 E-N=-1.526261374108D+03 KE= 5.283371305482D+02 Exact polarizability: 57.938 2.891 35.229 -0.003 -0.001 26.436 Approx polarizability: 97.892 12.635 53.232 -0.011 -0.004 37.658 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000395442 0.000073241 0.000016549 2 6 0.000387020 -0.000007900 -0.000045129 3 7 -0.000418731 0.000080263 0.000027370 4 6 0.000459888 -0.000409856 0.000002074 5 1 -0.000110498 -0.000022430 -0.000000045 6 1 0.000038663 0.000142870 0.000046880 7 1 0.000039099 0.000143811 -0.000047697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459888 RMS 0.000211256 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.931177438 A.U. after 10 cycles Convg = 0.1837D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93869 -14.34489 -10.25033 -10.25003 -7.99862 Alpha occ. eigenvalues -- -5.96445 -5.95981 -5.95286 -0.91251 -0.83057 Alpha occ. eigenvalues -- -0.70757 -0.51637 -0.46630 -0.45311 -0.40224 Alpha occ. eigenvalues -- -0.37147 -0.36467 -0.33177 -0.26670 Alpha virt. eigenvalues -- -0.02869 0.03660 0.03856 0.06285 0.09270 Alpha virt. eigenvalues -- 0.12961 0.13462 0.19899 0.33051 0.35360 Alpha virt. eigenvalues -- 0.35361 0.46221 0.49028 0.54010 0.54633 Alpha virt. eigenvalues -- 0.55519 0.67005 0.67503 0.73534 0.74231 Alpha virt. eigenvalues -- 0.78069 0.81573 0.82581 0.85677 0.86210 Alpha virt. eigenvalues -- 0.87591 0.87784 0.94409 1.02240 1.16441 Alpha virt. eigenvalues -- 1.22233 1.47573 1.51468 1.52846 1.59099 Alpha virt. eigenvalues -- 1.60103 1.65790 1.69289 1.95046 1.95903 Alpha virt. eigenvalues -- 2.08803 2.18908 2.21034 2.58784 2.58811 Alpha virt. eigenvalues -- 2.62159 2.98899 3.79980 3.92452 4.13885 Alpha virt. eigenvalues -- 4.25866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.414166 0.257748 -0.052871 0.243777 -0.030090 -0.036874 2 C 0.257748 4.869520 0.773621 -0.021048 0.002707 -0.002626 3 N -0.052871 0.773621 6.661183 -0.001243 -0.000011 0.000562 4 C 0.243777 -0.021048 -0.001243 5.277352 0.365298 0.368675 5 H -0.030090 0.002707 -0.000011 0.365298 0.503698 -0.022387 6 H -0.036874 -0.002626 0.000562 0.368675 -0.022387 0.515436 7 H -0.036874 -0.002626 0.000558 0.368684 -0.022393 -0.030988 7 1 S -0.036874 2 C -0.002626 3 N 0.000558 4 C 0.368684 5 H -0.022393 6 H -0.030988 7 H 0.515445 Mulliken atomic charges: 1 1 S 0.241018 2 C 0.122704 3 N -0.381799 4 C -0.601496 5 H 0.203177 6 H 0.208202 7 H 0.208196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.241018 2 C 0.122704 3 N -0.381799 4 C 0.018078 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.062026 2 C 0.127460 3 N -0.327166 4 C 0.109637 5 H 0.030869 6 H -0.001409 7 H -0.001415 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.062026 2 C 0.127460 3 N -0.327166 4 C 0.137681 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.1946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0476 Y= 0.2024 Z= 0.0004 Tot= 4.0527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3338 YY= -30.0055 ZZ= -30.9823 XY= -3.4005 XZ= 0.0013 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5600 YY= 1.7684 ZZ= 0.7916 XY= -3.4005 XZ= 0.0013 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6097 YYY= 0.0168 ZZZ= 0.0012 XYY= -2.0928 XXY= -4.8721 XXZ= -0.0002 XZZ= -0.7069 YZZ= 2.1060 YYZ= -0.0012 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5257 YYYY= -113.2635 ZZZZ= -40.6282 XXXY= -12.3824 XXXZ= 0.0095 YYYX= -2.9072 YYYZ= -0.0009 ZZZX= -0.0025 ZZZY= 0.0014 XXYY= -79.8051 XXZZ= -66.4786 YYZZ= -25.1281 XXYZ= 0.0033 YYXZ= 0.0004 ZZXY= -2.1598 N-N= 1.361345622013D+02 E-N=-1.526257577369D+03 KE= 5.283386826871D+02 Exact polarizability: 57.992 2.915 35.187 -0.003 -0.001 26.449 Approx polarizability: 98.098 12.751 53.228 -0.011 -0.004 37.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000290812 -0.000407887 0.000016693 2 6 -0.000462546 0.000004662 -0.000045593 3 7 0.000316573 0.000666313 0.000027567 4 6 0.000625459 -0.000312692 0.000002118 5 1 0.000071641 -0.000108925 0.000000176 6 1 -0.000130259 0.000078944 -0.000084112 7 1 -0.000130056 0.000079585 0.000083150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666313 RMS 0.000274177 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.931729813 A.U. after 9 cycles Convg = 0.9630D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93940 -14.34438 -10.24928 -10.24663 -7.99947 Alpha occ. eigenvalues -- -5.96529 -5.96061 -5.95380 -0.91182 -0.82981 Alpha occ. eigenvalues -- -0.70504 -0.51542 -0.46198 -0.45037 -0.40200 Alpha occ. eigenvalues -- -0.37084 -0.36309 -0.33140 -0.26737 Alpha virt. eigenvalues -- -0.02871 0.03747 0.03761 0.06294 0.09787 Alpha virt. eigenvalues -- 0.13182 0.14148 0.19924 0.32389 0.35041 Alpha virt. eigenvalues -- 0.35270 0.46469 0.49239 0.54109 0.55142 Alpha virt. eigenvalues -- 0.55530 0.67215 0.67635 0.73562 0.74214 Alpha virt. eigenvalues -- 0.78159 0.81753 0.82816 0.85977 0.86651 Alpha virt. eigenvalues -- 0.87590 0.87846 0.94831 1.02277 1.16533 Alpha virt. eigenvalues -- 1.22349 1.47691 1.51547 1.52935 1.59217 Alpha virt. eigenvalues -- 1.60185 1.66122 1.69574 1.95140 1.95999 Alpha virt. eigenvalues -- 2.09142 2.19323 2.21423 2.58881 2.58905 Alpha virt. eigenvalues -- 2.62263 2.98992 3.80009 3.92511 4.14231 Alpha virt. eigenvalues -- 4.25869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.446780 0.255664 -0.052985 0.244780 -0.030623 -0.037171 2 C 0.255664 4.873707 0.771625 -0.022867 0.002760 -0.002477 3 N -0.052985 0.771625 6.654821 -0.001163 -0.000009 0.000529 4 C 0.244780 -0.022867 -0.001163 5.271943 0.363716 0.370888 5 H -0.030623 0.002760 -0.000009 0.363716 0.508758 -0.021852 6 H -0.037171 -0.002477 0.000529 0.370888 -0.021852 0.499830 7 H -0.037172 -0.002478 0.000526 0.370895 -0.021859 -0.028572 7 1 S -0.037172 2 C -0.002478 3 N 0.000526 4 C 0.370895 5 H -0.021859 6 H -0.028572 7 H 0.499850 Mulliken atomic charges: 1 1 S 0.210727 2 C 0.124066 3 N -0.373343 4 C -0.598192 5 H 0.199108 6 H 0.218825 7 H 0.218810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.210727 2 C 0.124066 3 N -0.373343 4 C 0.038551 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.037440 2 C 0.117577 3 N -0.313028 4 C 0.112534 5 H 0.028208 6 H 0.008641 7 H 0.008628 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.037440 2 C 0.117577 3 N -0.313028 4 C 0.158011 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.0353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0195 Y= 0.5407 Z= 0.0004 Tot= 4.0557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1607 YY= -29.9776 ZZ= -30.9690 XY= -3.4995 XZ= 0.0013 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4583 YY= 1.7248 ZZ= 0.7335 XY= -3.4995 XZ= 0.0013 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2587 YYY= 1.0599 ZZZ= 0.0012 XYY= -2.1968 XXY= -4.1561 XXZ= -0.0002 XZZ= -0.7322 YZZ= 2.3818 YYZ= -0.0013 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.5072 YYYY= -113.2268 ZZZZ= -40.5974 XXXY= -12.3873 XXXZ= 0.0092 YYYX= -3.5377 YYYZ= -0.0011 ZZZX= -0.0027 ZZZY= 0.0015 XXYY= -79.1580 XXZZ= -66.3252 YYZZ= -25.0164 XXYZ= 0.0033 YYXZ= 0.0004 ZZXY= -2.3439 N-N= 1.361345622013D+02 E-N=-1.526288417528D+03 KE= 5.283380645360D+02 Exact polarizability: 57.925 2.932 35.255 -0.003 -0.001 26.388 Approx polarizability: 97.882 12.742 53.288 -0.011 -0.004 37.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000134446 0.000507442 0.000016936 2 6 0.000116164 -0.000223069 -0.000045534 3 7 0.000258801 -0.000357823 0.000027541 4 6 -0.000312666 0.000173421 0.000002071 5 1 -0.000017783 0.000056656 0.000000011 6 1 0.000044717 -0.000078748 0.000096276 7 1 0.000045214 -0.000077879 -0.000097300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507442 RMS 0.000183014 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.931437601 A.U. after 9 cycles Convg = 0.2417D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93904 -14.34463 -10.24966 -10.24848 -7.99905 Alpha occ. eigenvalues -- -5.96487 -5.96021 -5.95333 -0.91217 -0.83018 Alpha occ. eigenvalues -- -0.70631 -0.51589 -0.46413 -0.45173 -0.40213 Alpha occ. eigenvalues -- -0.37116 -0.36387 -0.33159 -0.26704 Alpha virt. eigenvalues -- -0.02869 0.03701 0.03813 0.06291 0.09519 Alpha virt. eigenvalues -- 0.13059 0.13827 0.19909 0.32712 0.35115 Alpha virt. eigenvalues -- 0.35410 0.46345 0.49134 0.54060 0.54884 Alpha virt. eigenvalues -- 0.55527 0.67115 0.67563 0.73548 0.74224 Alpha virt. eigenvalues -- 0.78114 0.81666 0.82699 0.85823 0.86434 Alpha virt. eigenvalues -- 0.87590 0.87812 0.94620 1.02259 1.16488 Alpha virt. eigenvalues -- 1.22290 1.47632 1.51507 1.52891 1.59158 Alpha virt. eigenvalues -- 1.60144 1.65956 1.69431 1.95093 1.95951 Alpha virt. eigenvalues -- 2.08973 2.19115 2.21229 2.58833 2.58858 Alpha virt. eigenvalues -- 2.62211 2.98945 3.79995 3.92481 4.14058 Alpha virt. eigenvalues -- 4.25868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.430541 0.256636 -0.052952 0.244305 -0.030351 -0.035882 2 C 0.256636 4.871669 0.772630 -0.021946 0.002733 -0.002678 3 N -0.052952 0.772630 6.658011 -0.001200 -0.000010 0.000527 4 C 0.244305 -0.021946 -0.001200 5.274620 0.364516 0.370639 5 H -0.030351 0.002733 -0.000010 0.364516 0.506215 -0.021467 6 H -0.035882 -0.002678 0.000527 0.370639 -0.021467 0.498189 7 H -0.038178 -0.002420 0.000560 0.368898 -0.022784 -0.029764 7 1 S -0.038178 2 C -0.002420 3 N 0.000560 4 C 0.368898 5 H -0.022784 6 H -0.029764 7 H 0.517128 Mulliken atomic charges: 1 1 S 0.225881 2 C 0.123376 3 N -0.377567 4 C -0.599832 5 H 0.201147 6 H 0.220435 7 H 0.206560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.225881 2 C 0.123376 3 N -0.377567 4 C 0.028310 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.049751 2 C 0.122501 3 N -0.320086 4 C 0.111083 5 H 0.029537 6 H 0.009395 7 H -0.002180 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.049751 2 C 0.122501 3 N -0.320086 4 C 0.147834 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.1147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0335 Y= 0.3714 Z= -0.1265 Tot= 4.0526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2470 YY= -29.9912 ZZ= -30.9759 XY= -3.4499 XZ= 0.0374 YZ= -0.0364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5090 YY= 1.7469 ZZ= 0.7621 XY= -3.4499 XZ= 0.0374 YZ= -0.0364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4342 YYY= 0.5374 ZZZ= -0.2335 XYY= -2.1448 XXY= -4.5142 XXZ= -0.2526 XZZ= -0.7193 YZZ= 2.2438 YYZ= -0.1699 XYZ= 0.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.0144 YYYY= -113.2421 ZZZZ= -40.6140 XXXY= -12.3843 XXXZ= -0.0016 YYYX= -3.2221 YYYZ= -0.1476 ZZZX= 0.1203 ZZZY= -0.0776 XXYY= -79.4810 XXZZ= -66.4022 YYZZ= -25.0723 XXYZ= -0.1507 YYXZ= 0.1313 ZZXY= -2.2516 N-N= 1.361345622013D+02 E-N=-1.526273026762D+03 KE= 5.283383747522D+02 Exact polarizability: 57.958 2.924 35.220 -0.020 0.030 26.419 Approx polarizability: 97.988 12.747 53.256 -0.036 0.035 37.629 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000215768 0.000070972 0.000000431 2 6 -0.000171689 -0.000106395 -0.000257248 3 7 0.000286659 0.000147007 0.000581163 4 6 0.000159636 -0.000081549 -0.000086608 5 1 0.000026736 -0.000023088 -0.000203452 6 1 -0.000087701 -0.000114868 -0.000015218 7 1 0.000002126 0.000107920 -0.000019068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581163 RMS 0.000184586 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. 70 basis functions, 148 primitive gaussians, 70 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 136.1345622013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 136.1345622013 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. Keep R1 integrals in memory in canonical form, NReq= 3785245. SCF Done: E(RB+HF-LYP) = -530.931438216 A.U. after 9 cycles Convg = 0.2204D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 70 NOA= 19 NOB= 19 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Store integrals in memory, NReq= 3519231. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93904 -14.34463 -10.24966 -10.24848 -7.99905 Alpha occ. eigenvalues -- -5.96487 -5.96021 -5.95333 -0.91217 -0.83018 Alpha occ. eigenvalues -- -0.70631 -0.51589 -0.46413 -0.45173 -0.40213 Alpha occ. eigenvalues -- -0.37116 -0.36387 -0.33159 -0.26704 Alpha virt. eigenvalues -- -0.02869 0.03707 0.03807 0.06291 0.09520 Alpha virt. eigenvalues -- 0.13058 0.13828 0.19909 0.32712 0.35114 Alpha virt. eigenvalues -- 0.35410 0.46345 0.49134 0.54060 0.54884 Alpha virt. eigenvalues -- 0.55528 0.67115 0.67563 0.73547 0.74224 Alpha virt. eigenvalues -- 0.78114 0.81666 0.82699 0.85823 0.86434 Alpha virt. eigenvalues -- 0.87590 0.87812 0.94620 1.02258 1.16488 Alpha virt. eigenvalues -- 1.22290 1.47632 1.51507 1.52891 1.59158 Alpha virt. eigenvalues -- 1.60144 1.65956 1.69431 1.95093 1.95951 Alpha virt. eigenvalues -- 2.08973 2.19115 2.21229 2.58833 2.58858 Alpha virt. eigenvalues -- 2.62211 2.98945 3.79995 3.92481 4.14058 Alpha virt. eigenvalues -- 4.25868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.430549 0.256638 -0.052957 0.244304 -0.030351 -0.038178 2 C 0.256638 4.871654 0.772630 -0.021945 0.002733 -0.002420 3 N -0.052957 0.772630 6.658026 -0.001200 -0.000010 0.000564 4 C 0.244304 -0.021945 -0.001200 5.274620 0.364514 0.368891 5 H -0.030351 0.002733 -0.000010 0.364514 0.506228 -0.022777 6 H -0.038178 -0.002420 0.000564 0.368891 -0.022777 0.517107 7 H -0.035882 -0.002678 0.000523 0.370647 -0.021474 -0.029763 7 1 S -0.035882 2 C -0.002678 3 N 0.000523 4 C 0.370647 5 H -0.021474 6 H -0.029763 7 H 0.498197 Mulliken atomic charges: 1 1 S 0.225877 2 C 0.123389 3 N -0.377576 4 C -0.599831 5 H 0.201137 6 H 0.206575 7 H 0.220429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.225877 2 C 0.123389 3 N -0.377576 4 C 0.028310 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.049749 2 C 0.122514 3 N -0.320097 4 C 0.111083 5 H 0.029528 6 H -0.002166 7 H 0.009390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.049749 2 C 0.122514 3 N -0.320097 4 C 0.147835 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 377.1148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0336 Y= 0.3714 Z= 0.1273 Tot= 4.0526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2472 YY= -29.9912 ZZ= -30.9758 XY= -3.4500 XZ= -0.0348 YZ= 0.0371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5091 YY= 1.7469 ZZ= 0.7622 XY= -3.4500 XZ= -0.0348 YZ= 0.0371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4343 YYY= 0.5373 ZZZ= 0.2359 XYY= -2.1448 XXY= -4.5142 XXZ= 0.2522 XZZ= -0.7195 YZZ= 2.2438 YYZ= 0.1674 XYZ= -0.0509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.0162 YYYY= -113.2424 ZZZZ= -40.6137 XXXY= -12.3846 XXXZ= 0.0203 YYYX= -3.2222 YYYZ= 0.1456 ZZZX= -0.1256 ZZZY= 0.0806 XXYY= -79.4809 XXZZ= -66.4020 YYZZ= -25.0722 XXYZ= 0.1573 YYXZ= -0.1304 ZZXY= -2.2518 N-N= 1.361345622013D+02 E-N=-1.526273021820D+03 KE= 5.283383722213D+02 Exact polarizability: 57.958 2.924 35.220 0.015 -0.031 26.419 Approx polarizability: 97.988 12.747 53.256 0.014 -0.043 37.629 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000215643 0.000071125 0.000033198 2 6 -0.000170778 -0.000106170 0.000166134 3 7 0.000285674 0.000146628 -0.000526067 4 6 0.000159563 -0.000081380 0.000090773 5 1 0.000026470 -0.000023277 0.000203635 6 1 0.000001918 0.000107167 0.000018347 7 1 -0.000087205 -0.000114093 0.000013980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526067 RMS 0.000171302 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= 3.3094200944D-04 Isotropic polarizability= 39.87 Bohr**3. 1 2 3 1 0.579611D+02 2 0.292440D+01 0.352211D+02 3 -0.267902D-02 -0.851971D-03 0.264187D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.0851646831D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 1.2340726406D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1695740673D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.142019D+02 K= 2 block: 1 2 1 0.175165D+02 2 -0.458919D+01 -0.180945D+02 K= 3 block: 1 2 3 1 -0.242678D-02 2 -0.113390D-01 -0.728257D-02 3 -0.929101D+01 0.161950D+02 0.439989D-01 Full mass-weighted force constant matrix: Low frequencies --- -19.0745 -8.7634 -0.8697 -0.0043 -0.0035 -0.0031 Low frequencies --- 151.1660 172.8074 403.2444 Diagonal vibrational polarizability: 3.4500392 2.5194144 0.9801770 Diagonal vibrational hyperpolarizability: -115.4323086 -51.5873669 0.0146910 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 -- 151.1604 172.8053 403.2444 Red. masses -- 1.0584 4.4442 11.8361 Frc consts -- 0.0142 0.0782 1.1340 IR Inten -- 0.0230 5.6791 4.2537 Raman Activ -- 0.0868 5.6651 2.1673 Depolar (P) -- 0.7500 0.6809 0.7500 Depolar (U) -- 0.8571 0.8102 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.05 0.13 0.00 0.00 0.00 0.13 2 6 0.00 0.00 -0.01 0.04 0.14 0.00 0.00 0.00 -0.85 3 7 0.00 0.00 0.05 0.21 -0.26 0.00 0.00 0.00 0.42 4 6 0.00 0.00 0.01 -0.31 -0.13 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.61 -0.20 -0.44 0.00 0.00 0.00 -0.18 6 1 -0.42 -0.26 -0.25 -0.50 -0.07 0.00 0.14 0.02 0.06 7 1 0.42 0.26 -0.25 -0.50 -0.07 0.00 -0.14 -0.02 0.06 4 5 6 A A A Frequencies -- 457.8693 668.3603 700.8456 Red. masses -- 7.3435 6.7835 11.6754 Frc consts -- 0.9071 1.7854 3.3788 IR Inten -- 0.2353 1.4857 1.1171 Raman Activ -- 0.7196 13.9598 6.2522 Depolar (P) -- 0.2390 0.1659 0.4878 Depolar (U) -- 0.3857 0.2846 0.6557 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.11 0.00 0.05 0.25 0.00 0.39 -0.03 0.00 2 6 -0.33 0.58 0.00 -0.18 -0.13 0.00 -0.29 -0.17 0.00 3 7 0.00 -0.23 0.00 -0.25 -0.09 0.00 -0.38 -0.16 0.00 4 6 0.19 -0.04 0.00 0.30 -0.34 0.00 -0.27 0.38 0.00 5 1 0.06 0.35 0.00 0.38 -0.59 0.00 -0.19 0.17 0.00 6 1 0.40 -0.08 0.01 0.02 -0.24 0.01 -0.20 0.32 -0.02 7 1 0.40 -0.08 -0.01 0.02 -0.24 -0.01 -0.20 0.32 0.02 7 8 9 A A A Frequencies -- 995.8077 1022.9248 1388.2547 Red. masses -- 1.1725 1.2886 1.1459 Frc consts -- 0.6850 0.7944 1.3012 IR Inten -- 4.7992 12.3608 5.7677 Raman Activ -- 6.1901 6.0694 2.5841 Depolar (P) -- 0.7500 0.6192 0.6930 Depolar (U) -- 0.8571 0.7648 0.8186 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.12 -0.10 -0.10 0.00 -0.07 0.09 0.00 5 1 0.00 0.00 0.24 -0.35 0.65 0.00 0.18 -0.57 0.00 6 1 -0.32 0.57 0.19 0.43 -0.17 0.06 0.42 -0.34 -0.15 7 1 0.32 -0.57 0.19 0.43 -0.17 -0.06 0.42 -0.34 0.15 10 11 12 A A A Frequencies -- 1492.8456 1507.9110 2281.7365 Red. masses -- 1.0525 1.0529 12.7380 Frc consts -- 1.3820 1.4105 39.0734 IR Inten -- 9.4252 11.2925 19.9887 Raman Activ -- 18.8925 11.2783 98.6227 Depolar (P) -- 0.7500 0.7327 0.3179 Depolar (U) -- 0.8571 0.8457 0.4824 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 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.31 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 -0.24 0.00 4 6 0.00 0.00 -0.06 0.05 0.04 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.73 -0.07 0.32 0.00 -0.01 0.00 0.00 6 1 0.47 0.02 0.07 -0.28 -0.46 -0.38 0.03 -0.01 0.00 7 1 -0.47 -0.01 0.07 -0.29 -0.46 0.38 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 3086.1404 3180.1422 3190.9491 Red. masses -- 1.0285 1.1060 1.1099 Frc consts -- 5.7714 6.5900 6.6587 IR Inten -- 10.5663 1.9776 1.9204 Raman Activ -- 112.6271 77.4100 55.8552 Depolar (P) -- 0.0086 0.7474 0.7500 Depolar (U) -- 0.0171 0.8555 0.8571 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.00 -0.07 -0.06 0.00 0.00 0.00 0.10 5 1 0.58 0.21 0.00 0.73 0.26 0.00 0.00 0.00 0.02 6 1 -0.11 -0.29 0.46 0.07 0.22 -0.37 0.13 0.38 -0.58 7 1 -0.11 -0.29 -0.46 0.07 0.22 0.37 -0.13 -0.38 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 72.99862 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 114.85693 446.23461 549.47683 X 0.99853 -0.05423 0.00000 Y 0.05423 0.99853 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.75410 0.19410 0.15763 Rotational constants (GHZ): 15.71295 4.04438 3.28447 Zero-point vibrational energy 123819.5 (Joules/Mol) 29.59356 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.49 248.63 580.18 658.77 961.62 (Kelvin) 1008.36 1432.74 1471.76 1997.39 2147.87 2169.55 3282.91 4440.26 4575.51 4591.06 Zero-point correction= 0.047160 (Hartree/Particle) Thermal correction to Energy= 0.052130 Thermal correction to Enthalpy= 0.053074 Thermal correction to Gibbs Free Energy= 0.019203 Sum of electronic and zero-point Energies= -530.884230 Sum of electronic and thermal Energies= -530.879261 Sum of electronic and thermal Enthalpies= -530.878317 Sum of electronic and thermal Free Energies= -530.912187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.712 15.263 71.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.780 Rotational 0.889 2.981 24.847 Vibrational 30.934 9.301 7.660 Vibration 1 0.619 1.901 2.658 Vibration 2 0.626 1.876 2.405 Vibration 3 0.769 1.463 0.951 Vibration 4 0.816 1.343 0.772 Q Log10(Q) Ln(Q) Total Bot 0.146925D-08 -8.832903 -20.338511 Total V=0 0.723275D+13 12.859303 29.609640 Vib (Bot) 0.997674D-21 -21.001011 -48.356616 Vib (Bot) 1 0.134096D+01 0.127417 0.293389 Vib (Bot) 2 0.116513D+01 0.066373 0.152830 Vib (Bot) 3 0.440954D+00 -0.355607 -0.818815 Vib (Bot) 4 0.372131D+00 -0.429304 -0.988509 Vib (V=0) 0.491128D+01 0.691195 1.591535 Vib (V=0) 1 0.193115D+01 0.285816 0.658115 Vib (V=0) 2 0.176788D+01 0.247453 0.569781 Vib (V=0) 3 0.116666D+01 0.066946 0.154148 Vib (V=0) 4 0.112328D+01 0.050489 0.116256 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245147D+08 7.389427 17.014785 Rotational 0.600733D+05 4.778681 11.003320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000166657 -0.000153140 -0.000008975 2 6 -0.000200072 0.000029503 0.000044007 3 7 0.000319766 -0.000019013 -0.000026462 4 6 0.000116219 0.000133009 -0.000008937 5 1 0.000015032 0.000032680 -0.000001782 6 1 -0.000042457 -0.000011783 -0.000009353 7 1 -0.000041832 -0.000011255 0.000011501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319766 RMS 0.000105575 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000167( 1) -0.000153( 8) -0.000009( 15) 2 C -0.000200( 2) 0.000030( 9) 0.000044( 16) 3 N 0.000320( 3) -0.000019( 10) -0.000026( 17) 4 C 0.000116( 4) 0.000133( 11) -0.000009( 18) 5 H 0.000015( 5) 0.000033( 12) -0.000002( 19) 6 H -0.000042( 6) -0.000012( 13) -0.000009( 20) 7 H -0.000042( 7) -0.000011( 14) 0.000012( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000319766 RMS 0.000105575 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 --- 0.00126 0.00724 0.05389 0.05836 0.07747 Eigenvalues --- 0.08357 0.10754 0.10832 0.14711 0.25904 Eigenvalues --- 0.39105 0.54035 0.76486 0.82126 2.52875 Angle between quadratic step and forces= 70.72 degrees. Linear search not attempted -- first point. TrRot= 0.000050 -0.000021 -0.000016 0.000037 0.000080 0.000037 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.34159 -0.00017 0.00000 -0.00016 -0.00018 -1.34176 Y1 0.86535 -0.00015 0.00000 -0.00075 -0.00087 0.86447 Z1 -0.04538 -0.00001 0.00000 0.00021 0.00030 -0.04508 X2 1.87350 -0.00020 0.00000 0.00029 0.00028 1.87378 Y2 0.82436 0.00003 0.00000 0.00056 0.00068 0.82504 Z2 -0.04255 0.00004 0.00000 0.00052 0.00036 -0.04219 X3 4.07678 0.00032 0.00000 0.00054 0.00052 4.07730 Y3 0.87308 -0.00002 0.00000 0.00044 0.00072 0.87380 Z3 -0.04308 -0.00003 0.00000 -0.00071 -0.00105 -0.04413 X4 -1.97824 0.00012 0.00000 0.00018 0.00043 -1.97781 Y4 -2.55309 0.00013 0.00000 0.00020 0.00004 -2.55305 Z4 0.13147 -0.00001 0.00000 -0.00002 0.00012 0.13160 X5 -4.03574 0.00002 0.00000 0.00008 0.00034 -4.03540 Y5 -2.72731 0.00003 0.00000 0.00131 0.00100 -2.72631 Z5 0.14076 0.00000 0.00000 -0.00105 -0.00074 0.14002 X6 -1.20374 -0.00004 0.00000 -0.00183 -0.00138 -1.20512 Y6 -3.34107 -0.00001 0.00000 -0.00062 -0.00073 -3.34180 Z6 1.87178 -0.00001 0.00000 0.00046 0.00054 1.87232 X7 -1.20421 -0.00004 0.00000 -0.00020 -0.00001 -1.20422 Y7 -3.51641 -0.00001 0.00000 -0.00072 -0.00083 -3.51723 Z7 -1.51847 0.00001 0.00000 0.00039 0.00047 -1.51800 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-2.425580D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3N1S1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methyl thiocyanate||0,1|S,-0.70 99370298,0.4579223308,-0.024014583|C,0.9914156261,0.436234406,-0.02251 43173|N,2.1573395792,0.4620136234,-0.0227961429|C,-1.0468378004,-1.351 0350075,0.0695735364|H,-2.135621303,-1.4432300415,0.0744892432|H,-0.63 69898853,-1.7680167046,0.9905015825|H,-0.637240344,-1.8608023014,-0.80 35398127||Version=x86-Win32-G03RevB.04|State=1-A|HF=-530.9313907|RMSD= 5.456e-009|RMSF=1.056e-004|Dipole=-1.3897309,-0.7789887,0.0395936|Dipo leDeriv=-0.0285147,-0.1619372,0.0083326,-0.1223036,0.1687157,-0.008330 9,0.006428,-0.0082558,0.0090903,0.3327291,0.0221646,-0.0012921,0.11482 05,-0.0767941,0.0097996,-0.0060657,0.0097231,0.1115396,-0.3962007,-0.0 405121,0.0023313,-0.015555,-0.2711657,-0.001123,0.0008463,-0.0011176,- 0.2929114,-0.0078194,0.187098,-0.009726,0.1226293,0.2934333,-0.0126765 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:09:28 2010.