Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3588. 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; --------------- Formamide oxime --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.32101 0.46705 0.00005 N 1.68779 0.52884 0.00006 H 2.1658 1.41188 0.00008 N -0.30736 -0.65063 -0.00003 H 2.23059 -0.32049 0.00003 H -0.20105 1.42561 0.00009 O -1.71422 -0.39625 -0.00007 H -2.07062 -1.29678 -0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321007 0.467046 0.000054 2 7 0 1.687786 0.528844 0.000064 3 1 0 2.165802 1.411879 0.000083 4 7 0 -0.307357 -0.650631 -0.000033 5 1 0 2.230594 -0.320490 0.000025 6 1 0 -0.201045 1.425606 0.000087 7 8 0 -1.714221 -0.396249 -0.000071 8 1 0 -2.070622 -1.296776 -0.000166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.368175 0.000000 3 H 2.072675 1.004117 0.000000 4 N 1.282202 2.317705 3.220320 0.000000 5 H 2.065608 1.007974 1.733581 2.559334 0.000000 6 H 1.091502 2.090900 2.366887 2.078957 2.993614 7 O 2.210754 3.525543 4.280644 1.429678 3.945543 8 H 2.971693 4.178340 5.028330 1.877927 4.410624 6 7 8 6 H 0.000000 7 O 2.368302 0.000000 8 H 3.302527 0.968489 0.000000 Stoichiometry CH4N2O Framework group C1[X(CH4N2O)] 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 6 0 0.459945 0.331101 0.000054 2 7 0 1.767209 -0.072586 0.000064 3 1 0 2.515495 0.596979 0.000083 4 7 0 -0.509133 -0.508500 -0.000033 5 1 0 1.991088 -1.055383 0.000025 6 1 0 0.292510 1.409684 0.000087 7 8 0 -1.747284 0.206315 -0.000071 8 1 0 -2.387020 -0.520809 -0.000166 --------------------------------------------------------------------- Rotational constants (GHZ): 53.5642001 4.4003158 4.0662704 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.869169711137 0.625690427713 0.000101716050 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.869169711137 0.625690427713 0.000101716050 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.869169711137 0.625690427713 0.000101716050 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.869169711137 0.625690427713 0.000101716050 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 3.339541653305 -0.137167849404 0.000120510132 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 3.339541653305 -0.137167849404 0.000120510132 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 3.339541653305 -0.137167849404 0.000120510132 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 3.339541653305 -0.137167849404 0.000120510132 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 4.753597460437 1.128127699474 0.000157078601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 4.753597460437 1.128127699474 0.000157078601 0.1612777588D+00 0.1000000000D+01 Atom N4 Shell 11 S 6 bf 33 - 33 -0.962122711757 -0.960925319465 -0.000062597716 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 N4 Shell 12 SP 3 bf 34 - 37 -0.962122711757 -0.960925319465 -0.000062597716 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 N4 Shell 13 SP 1 bf 38 - 41 -0.962122711757 -0.960925319465 -0.000062597716 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 14 D 1 bf 42 - 47 -0.962122711757 -0.960925319465 -0.000062597716 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.762611714937 -1.994384162219 0.000047978475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.762611714937 -1.994384162219 0.000047978475 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.552763359298 2.663916738826 0.000165138849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.552763359298 2.663916738826 0.000165138849 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 -3.301888705024 0.389879493649 -0.000134123661 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 20 SP 3 bf 53 - 56 -3.301888705024 0.389879493649 -0.000134123661 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 21 SP 1 bf 57 - 60 -3.301888705024 0.389879493649 -0.000134123661 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 -3.301888705024 0.389879493649 -0.000134123661 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.510813752131 -0.984186609466 -0.000312889845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.510813752131 -0.984186609466 -0.000312889845 0.1612777588D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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= 3442865. 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) = -225.165760148 A.U. after 14 cycles Convg = 0.4756D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3184222. 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. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.70D-15 Conv= 1.00D-12. Inverted reduced A of dimension 138 with in-core refinement. Isotropic polarizability for W= 0.000000 28.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15889 -14.35117 -14.34429 -10.24350 -1.04326 Alpha occ. eigenvalues -- -0.92638 -0.80848 -0.60253 -0.55412 -0.48024 Alpha occ. eigenvalues -- -0.45731 -0.41302 -0.39092 -0.31496 -0.26214 Alpha occ. eigenvalues -- -0.19676 Alpha virt. eigenvalues -- 0.04722 0.06294 0.10366 0.11486 0.16228 Alpha virt. eigenvalues -- 0.19626 0.31101 0.35382 0.56117 0.58327 Alpha virt. eigenvalues -- 0.63266 0.66109 0.69439 0.72208 0.74506 Alpha virt. eigenvalues -- 0.79375 0.79682 0.85433 0.87846 0.89594 Alpha virt. eigenvalues -- 0.95209 0.95228 0.98936 1.13148 1.24109 Alpha virt. eigenvalues -- 1.30579 1.36610 1.37168 1.41574 1.47475 Alpha virt. eigenvalues -- 1.57798 1.68672 1.73713 1.79430 1.87200 Alpha virt. eigenvalues -- 2.03865 2.05734 2.14627 2.18600 2.30301 Alpha virt. eigenvalues -- 2.40458 2.43466 2.48305 2.53595 2.66149 Alpha virt. eigenvalues -- 2.80961 2.90432 3.06172 3.63437 3.75107 Alpha virt. eigenvalues -- 3.88898 4.20125 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15889 -14.35117 -14.34429 -10.24350 -1.04326 1 1 C 1S 0.00001 0.00004 0.00006 0.99267 -0.04974 2 2S 0.00015 0.00023 0.00043 0.04864 0.10013 3 2PX -0.00003 0.00030 0.00005 0.00043 -0.05079 4 2PY 0.00001 -0.00012 -0.00004 -0.00039 -0.03626 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00050 -0.00062 -0.00068 -0.00801 0.02031 7 3PX 0.00137 -0.00025 -0.00004 -0.00009 0.00708 8 3PY -0.00006 0.00002 0.00078 -0.00112 0.01538 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00010 0.00011 -0.00039 -0.00889 0.00639 11 4YY -0.00006 0.00004 -0.00015 -0.00936 -0.00112 12 4ZZ 0.00002 -0.00001 0.00001 -0.00994 -0.00675 13 4XY -0.00006 -0.00003 -0.00033 0.00014 0.00617 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00004 0.99261 0.00045 -0.00016 -0.01771 17 2S 0.00014 0.03481 0.00000 -0.00002 0.03688 18 2PX -0.00003 0.00001 -0.00002 0.00032 -0.01469 19 2PY 0.00002 0.00003 0.00002 -0.00014 0.00093 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00133 0.00460 0.00047 0.00098 0.03240 22 3PX 0.00055 0.00001 -0.00002 0.00042 -0.00576 23 3PY -0.00030 -0.00002 0.00001 0.00025 -0.00439 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00843 -0.00007 -0.00070 0.00296 26 4YY 0.00008 -0.00837 0.00000 -0.00014 0.00054 27 4ZZ 0.00010 -0.00843 -0.00003 0.00003 -0.00163 28 4XY 0.00001 0.00002 -0.00008 0.00025 0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 0.00030 0.00000 -0.00007 0.00747 32 2S -0.00004 -0.00058 -0.00008 -0.00009 -0.00040 33 4 N 1S 0.00000 -0.00046 0.99282 -0.00026 -0.10548 34 2S 0.00011 0.00001 0.03441 -0.00006 0.21846 35 2PX -0.00023 -0.00002 -0.00011 -0.00014 -0.05931 36 2PY 0.00020 -0.00001 0.00176 -0.00014 0.08903 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00044 0.00000 0.00350 0.00018 0.16338 39 3PX 0.00037 -0.00005 0.00067 -0.00006 -0.00141 40 3PY -0.00010 0.00001 -0.00059 -0.00054 0.02072 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00022 -0.00009 -0.00781 -0.00033 0.01239 43 4YY 0.00014 0.00001 -0.00787 -0.00026 0.00049 44 4ZZ -0.00002 0.00000 -0.00805 0.00006 -0.01201 45 4XY -0.00011 -0.00001 0.00024 0.00000 -0.01078 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00001 0.00031 0.00002 0.00006 0.00828 49 2S -0.00010 -0.00060 -0.00014 0.00012 -0.00189 50 6 H 1S 0.00013 -0.00001 -0.00009 -0.00030 0.01681 51 2S -0.00023 0.00005 -0.00029 0.00237 -0.00389 52 7 O 1S 0.99284 0.00000 -0.00003 -0.00003 -0.18037 53 2S 0.02611 0.00000 0.00012 -0.00019 0.40455 54 2PX 0.00007 0.00000 0.00021 0.00001 0.04072 55 2PY -0.00108 0.00000 -0.00010 -0.00002 -0.10624 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.01046 -0.00001 0.00025 0.00079 0.36626 58 3PX 0.00035 0.00001 -0.00007 0.00052 0.01863 59 3PY 0.00015 -0.00001 -0.00010 0.00006 -0.04805 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00784 0.00001 -0.00007 0.00012 0.01788 62 4YY -0.00789 0.00000 0.00003 -0.00015 0.01129 63 4ZZ -0.00783 -0.00001 0.00001 -0.00009 -0.01109 64 4XY 0.00004 -0.00001 0.00007 -0.00005 -0.00006 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00047 0.00000 -0.00009 0.00005 0.10950 68 2S -0.00106 -0.00001 -0.00017 -0.00005 -0.00443 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.92638 -0.80848 -0.60253 -0.55412 -0.48024 1 1 C 1S -0.11265 -0.08557 0.11794 0.01532 0.02534 2 2S 0.22606 0.17681 -0.25087 -0.03767 -0.05044 3 2PX 0.08489 -0.19068 -0.16135 -0.08726 0.08022 4 2PY -0.05954 -0.08862 -0.15311 0.21857 -0.20195 5 2PZ 0.00000 -0.00001 -0.00001 0.00001 -0.00001 6 3S 0.05830 0.08147 -0.18641 -0.01666 -0.08311 7 3PX 0.00408 0.00653 -0.02049 0.00145 0.05527 8 3PY 0.03554 0.01369 -0.06939 0.06102 -0.06324 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00984 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0.20130 49 2S 0.00000 0.00000 0.05983 0.06057 50 6 H 1S 0.00000 0.00000 0.00000 0.00052 0.21517 51 2S 0.00000 0.00000 0.00044 0.00519 0.10759 52 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 54 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00201 0.00035 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00002 -0.00050 58 3PX 0.00000 0.00000 0.00000 -0.00009 -0.00092 59 3PY 0.00000 0.00000 0.00000 -0.00008 0.00032 60 3PZ 0.00381 0.00049 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 65 4XZ -0.00009 0.00011 0.00000 0.00000 0.00000 66 4YZ 0.00015 0.00002 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00007 51 52 53 54 55 51 2S 0.17359 52 7 O 1S -0.00001 2.07608 53 2S -0.00011 -0.04234 0.52151 54 2PX -0.00159 0.00000 0.00000 0.49987 55 2PY 0.00157 0.00000 0.00000 0.00000 0.65158 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00248 -0.04038 0.44192 0.00000 0.00000 58 3PX -0.00634 0.00000 0.00000 0.13673 0.00000 59 3PY 0.00764 0.00000 0.00000 0.00000 0.20497 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00043 -0.00069 0.00622 0.00000 0.00000 62 4YY -0.00015 -0.00047 -0.00156 0.00000 0.00000 63 4ZZ -0.00002 -0.00037 -0.00585 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00008 -0.00104 0.01950 0.03814 0.05407 68 2S -0.00001 0.00123 -0.01536 0.01177 0.01503 56 57 58 59 60 56 2PZ 0.85619 57 3S 0.00000 0.72927 58 3PX 0.00000 0.00000 0.15024 59 3PY 0.00000 0.00000 0.00000 0.25959 60 3PZ 0.31936 0.00000 0.00000 0.00000 0.47523 61 4XX 0.00000 0.00570 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01441 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00675 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 -0.00268 0.03940 0.06616 0.00000 68 2S 0.00000 -0.06364 0.01953 0.02955 0.00000 61 62 63 64 65 61 4XX 0.00135 62 4YY 0.00017 0.00422 63 4ZZ -0.00008 -0.00006 0.00041 64 4XY 0.00000 0.00000 0.00000 0.00321 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00047 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00143 0.00828 -0.00036 0.00598 0.00000 68 2S 0.00021 0.00487 0.00021 0.00055 0.00000 66 67 68 66 4YZ 0.00174 67 8 H 1S 0.00000 0.19965 68 2S 0.00000 0.06169 0.05814 Gross orbital populations: 1 1 1 C 1S 1.99150 2 2S 0.72552 3 2PX 0.71307 4 2PY 0.75597 5 2PZ 0.58068 6 3S 0.32937 7 3PX 0.03111 8 3PY 0.18765 9 3PZ 0.35646 10 4XX 0.00950 11 4YY 0.01615 12 4ZZ -0.02839 13 4XY 0.01830 14 4XZ 0.02076 15 4YZ 0.00372 16 2 N 1S 1.99141 17 2S 0.75692 18 2PX 0.78342 19 2PY 0.79792 20 2PZ 1.01444 21 3S 0.80843 22 3PX 0.37716 23 3PY 0.40830 24 3PZ 0.77963 25 4XX 0.01241 26 4YY 0.02336 27 4ZZ -0.02532 28 4XY 0.00961 29 4XZ 0.00350 30 4YZ 0.00022 31 3 H 1S 0.50489 32 2S 0.15447 33 4 N 1S 1.99239 34 2S 0.82794 35 2PX 0.64064 36 2PY 0.90745 37 2PZ 0.77616 38 3S 0.95285 39 3PX 0.19838 40 3PY 0.44728 41 3PZ 0.50313 42 4XX 0.00676 43 4YY -0.01818 44 4ZZ -0.01938 45 4XY 0.02180 46 4XZ 0.01147 47 4YZ 0.00679 48 5 H 1S 0.50043 49 2S 0.15710 50 6 H 1S 0.52826 51 2S 0.32522 52 7 O 1S 1.99262 53 2S 0.91857 54 2PX 0.75771 55 2PY 0.94525 56 2PZ 1.17294 57 3S 0.97162 58 3PX 0.40785 59 3PY 0.55958 60 3PZ 0.76346 61 4XX 0.02209 62 4YY 0.00667 63 4ZZ -0.01416 64 4XY 0.01903 65 4XZ 0.00400 66 4YZ 0.00262 67 8 H 1S 0.47922 68 2S 0.11227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552280 0.336119 -0.022925 0.561846 -0.017176 0.349538 2 N 0.336119 6.894916 0.330286 -0.066633 0.307403 -0.063826 3 H -0.022925 0.330286 0.374962 0.003100 -0.024170 -0.001818 4 N 0.561846 -0.066633 0.003100 6.712744 0.003959 -0.042428 5 H -0.017176 0.307403 -0.024170 0.003959 0.381541 0.006147 6 H 0.349538 -0.063826 -0.001818 -0.042428 0.006147 0.603950 7 O -0.051513 0.003430 -0.000084 0.108295 -0.000167 0.001933 8 H 0.003209 -0.000291 0.000004 -0.025398 -0.000001 -0.000015 7 8 1 C -0.051513 0.003209 2 N 0.003430 -0.000291 3 H -0.000084 0.000004 4 N 0.108295 -0.025398 5 H -0.000167 -0.000001 6 H 0.001933 -0.000015 7 O 8.235176 0.232806 8 H 0.232806 0.381174 Mulliken atomic charges: 1 1 C 0.288623 2 N -0.741404 3 H 0.340645 4 N -0.255486 5 H 0.342465 6 H 0.146520 7 O -0.529876 8 H 0.408513 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.435143 2 N -0.058294 3 H 0.000000 4 N -0.255486 5 H 0.000000 6 H 0.000000 7 O -0.121363 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.689221 2 N -0.742404 3 H 0.242982 4 N -0.204885 5 H 0.222734 6 H 0.023588 7 O -0.509884 8 H 0.278647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.712809 2 N -0.276687 3 H 0.000000 4 N -0.204885 5 H 0.000000 6 H 0.000000 7 O -0.231237 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2002 Y= 0.1482 Z= 0.0000 Tot= 2.2052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5229 YY= -21.7732 ZZ= -25.5344 XY= 2.7252 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0873 YY= -1.1631 ZZ= -4.9242 XY= 2.7252 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8557 YYY= 1.1909 ZZZ= -0.0004 XYY= 3.7149 XXY= -7.1737 XXZ= -0.0012 XZZ= -2.5405 YZZ= 0.0911 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6851 YYYY= -45.6053 ZZZZ= -21.9793 XXXY= 21.5485 XXXZ= -0.0007 YYYX= -2.5352 YYYZ= -0.0005 ZZZX= -0.0061 ZZZY= -0.0006 XXYY= -43.0590 XXZZ= -56.3062 YYZZ= -12.0575 XXYZ= 0.0015 YYXZ= -0.0015 ZZXY= 0.2669 N-N= 1.181207665505D+02 E-N=-7.636121015633D+02 KE= 2.231585464363D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15889 29.03123 2 (A)--O -14.35117 21.95545 3 (A)--O -14.34429 21.96458 4 (A)--O -10.24350 15.87949 5 (A)--O -1.04326 2.42228 6 (A)--O -0.92638 1.95864 7 (A)--O -0.80848 2.23765 8 (A)--O -0.60253 1.64424 9 (A)--O -0.55412 1.42214 10 (A)--O -0.48024 1.60954 11 (A)--O -0.45731 2.01538 12 (A)--O -0.41302 1.92372 13 (A)--O -0.39092 1.48798 14 (A)--O -0.31496 1.87391 15 (A)--O -0.26214 2.06262 16 (A)--O -0.19676 2.09041 17 (A)--V 0.04722 1.84155 18 (A)--V 0.06294 1.47751 19 (A)--V 0.10366 1.28977 20 (A)--V 0.11486 1.11368 21 (A)--V 0.16228 1.77501 22 (A)--V 0.19626 2.14230 23 (A)--V 0.31101 1.47384 24 (A)--V 0.35382 2.08533 25 (A)--V 0.56117 2.05438 26 (A)--V 0.58327 1.90612 27 (A)--V 0.63266 2.08940 28 (A)--V 0.66109 2.57896 29 (A)--V 0.69439 2.24906 30 (A)--V 0.72208 2.74214 31 (A)--V 0.74506 2.62019 32 (A)--V 0.79375 2.76028 33 (A)--V 0.79682 2.77234 34 (A)--V 0.85433 2.99857 35 (A)--V 0.87846 2.61066 36 (A)--V 0.89594 3.27366 37 (A)--V 0.95209 2.73218 38 (A)--V 0.95228 3.39348 39 (A)--V 0.98936 2.87755 40 (A)--V 1.13148 2.60133 41 (A)--V 1.24109 2.45409 42 (A)--V 1.30579 2.52754 43 (A)--V 1.36610 2.75559 44 (A)--V 1.37168 2.58342 45 (A)--V 1.41574 2.53546 46 (A)--V 1.47475 2.69763 47 (A)--V 1.57798 2.69887 48 (A)--V 1.68672 2.84843 49 (A)--V 1.73713 2.91053 50 (A)--V 1.79430 2.87511 51 (A)--V 1.87200 3.22473 52 (A)--V 2.03865 3.56528 53 (A)--V 2.05734 3.56677 54 (A)--V 2.14627 3.89564 55 (A)--V 2.18600 3.38156 56 (A)--V 2.30301 3.76988 57 (A)--V 2.40458 3.94260 58 (A)--V 2.43466 3.61687 59 (A)--V 2.48305 3.91933 60 (A)--V 2.53595 3.78880 61 (A)--V 2.66149 4.25431 62 (A)--V 2.80961 4.60169 63 (A)--V 2.90432 4.72086 64 (A)--V 3.06172 4.70113 65 (A)--V 3.63437 9.94026 66 (A)--V 3.75107 9.82025 67 (A)--V 3.88898 10.18950 68 (A)--V 4.20125 9.91435 Total kinetic energy from orbitals= 2.231585464363D+02 Exact polarizability: 47.585 3.454 26.393 0.002 0.001 12.398 Approx polarizability: 69.722 8.391 38.872 0.003 0.001 16.869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147918 0.000402766 -0.000004020 2 7 0.000069516 -0.000163344 0.000002366 3 1 0.000034809 0.000049292 0.000000401 4 7 0.000119717 -0.000268255 -0.000000184 5 1 -0.000016620 0.000057868 -0.000000446 6 1 0.000080273 -0.000114750 0.000000499 7 8 -0.000163313 0.000041133 0.000000999 8 1 0.000023537 -0.000004710 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402766 RMS 0.000122091 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000148( 1) 0.000403( 9) -0.000004( 17) 2 N 0.000070( 2) -0.000163( 10) 0.000002( 18) 3 H 0.000035( 3) 0.000049( 11) 0.000000( 19) 4 N 0.000120( 4) -0.000268( 12) 0.000000( 20) 5 H -0.000017( 5) 0.000058( 13) 0.000000( 21) 6 H 0.000080( 6) -0.000115( 14) 0.000000( 22) 7 O -0.000163( 7) 0.000041( 15) 0.000001( 23) 8 H 0.000024( 8) -0.000005( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000402766 RMS 0.000122091 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.164209286 A.U. after 10 cycles Convg = 0.4241D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 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= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 28.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15648 -14.35444 -14.34466 -10.24395 -1.04131 Alpha occ. eigenvalues -- -0.92874 -0.80873 -0.60445 -0.55622 -0.48105 Alpha occ. eigenvalues -- -0.45704 -0.41179 -0.39100 -0.31531 -0.26142 Alpha occ. eigenvalues -- -0.19700 Alpha virt. eigenvalues -- 0.04652 0.05938 0.10576 0.11290 0.15995 Alpha virt. eigenvalues -- 0.19594 0.31035 0.35202 0.56013 0.58125 Alpha virt. eigenvalues -- 0.63129 0.66037 0.69121 0.71831 0.74557 Alpha virt. eigenvalues -- 0.79425 0.79974 0.85306 0.87718 0.89178 Alpha virt. eigenvalues -- 0.95121 0.95539 0.99319 1.13129 1.24122 Alpha virt. eigenvalues -- 1.30389 1.36704 1.37027 1.41585 1.47565 Alpha virt. eigenvalues -- 1.57752 1.68505 1.73747 1.79643 1.87176 Alpha virt. eigenvalues -- 2.03753 2.05685 2.14556 2.18515 2.30088 Alpha virt. eigenvalues -- 2.40477 2.43544 2.48403 2.53517 2.66043 Alpha virt. eigenvalues -- 2.80978 2.90416 3.06161 3.63682 3.74840 Alpha virt. eigenvalues -- 3.88889 4.20040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.560173 0.329604 -0.023179 0.561958 -0.016665 0.349411 2 N 0.329604 6.905865 0.330117 -0.066723 0.306355 -0.064752 3 H -0.023179 0.330117 0.381635 0.003134 -0.024808 -0.001703 4 N 0.561958 -0.066723 0.003134 6.705329 0.004319 -0.041411 5 H -0.016665 0.306355 -0.024808 0.004319 0.385422 0.006237 6 H 0.349411 -0.064752 -0.001703 -0.041411 0.006237 0.603050 7 O -0.051840 0.003455 -0.000085 0.110982 -0.000168 0.002118 8 H 0.003191 -0.000290 0.000004 -0.024953 -0.000002 -0.000022 7 8 1 C -0.051840 0.003191 2 N 0.003455 -0.000290 3 H -0.000085 0.000004 4 N 0.110982 -0.024953 5 H -0.000168 -0.000002 6 H 0.002118 -0.000022 7 O 8.227533 0.233689 8 H 0.233689 0.375045 Mulliken atomic charges: 1 1 C 0.287347 2 N -0.743631 3 H 0.334885 4 N -0.252635 5 H 0.339310 6 H 0.147072 7 O -0.525684 8 H 0.413337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434419 2 N -0.069437 3 H 0.000000 4 N -0.252635 5 H 0.000000 6 H 0.000000 7 O -0.112347 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.681153 2 N -0.742186 3 H 0.236217 4 N -0.198524 5 H 0.218709 6 H 0.023608 7 O -0.504884 8 H 0.285907 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.704762 2 N -0.287260 3 H 0.000000 4 N -0.198524 5 H 0.000000 6 H 0.000000 7 O -0.218978 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9717 Y= 0.1316 Z= 0.0000 Tot= 1.9761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5680 YY= -21.7829 ZZ= -25.5404 XY= 2.7415 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0624 YY= -1.1525 ZZ= -4.9100 XY= 2.7415 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5266 YYY= 1.1782 ZZZ= -0.0005 XYY= 3.5399 XXY= -7.2236 XXZ= -0.0013 XZZ= -2.6422 YZZ= 0.0786 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.2056 YYYY= -45.6535 ZZZZ= -21.9939 XXXY= 21.5676 XXXZ= -0.0006 YYYX= -2.4907 YYYZ= -0.0005 ZZZX= -0.0061 ZZZY= -0.0006 XXYY= -43.1477 XXZZ= -56.3562 YYZZ= -12.0614 XXYZ= 0.0015 YYXZ= -0.0015 ZZXY= 0.2767 N-N= 1.181207665505D+02 E-N=-7.635965609567D+02 KE= 2.231568855729D+02 Exact polarizability: 47.590 3.461 26.440 0.002 0.001 12.407 Approx polarizability: 69.780 8.451 38.979 0.003 0.001 16.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002807848 0.000602989 -0.000004042 2 7 0.002434035 -0.000878796 0.000002394 3 1 -0.000320061 -0.000036397 0.000000373 4 7 -0.000156374 0.001265287 -0.000000198 5 1 -0.000289403 0.000121613 -0.000000444 6 1 -0.000004356 -0.000122098 0.000000504 7 8 0.001728125 -0.000990199 0.000001008 8 1 -0.000584118 0.000037601 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807848 RMS 0.000937563 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.167480946 A.U. after 10 cycles Convg = 0.3653D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 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= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 28.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16133 -14.34795 -14.34393 -10.24304 -1.04525 Alpha occ. eigenvalues -- -0.92407 -0.80821 -0.60065 -0.55217 -0.47946 Alpha occ. eigenvalues -- -0.45750 -0.41416 -0.39096 -0.31461 -0.26286 Alpha occ. eigenvalues -- -0.19647 Alpha virt. eigenvalues -- 0.04793 0.06540 0.10133 0.11748 0.16498 Alpha virt. eigenvalues -- 0.19679 0.31166 0.35563 0.56219 0.58528 Alpha virt. eigenvalues -- 0.63398 0.66161 0.69774 0.72584 0.74462 Alpha virt. eigenvalues -- 0.79325 0.79371 0.85549 0.87983 0.90013 Alpha virt. eigenvalues -- 0.94917 0.95288 0.98577 1.13161 1.24089 Alpha virt. eigenvalues -- 1.30774 1.36517 1.37308 1.41559 1.47389 Alpha virt. eigenvalues -- 1.57841 1.68836 1.73678 1.79222 1.87222 Alpha virt. eigenvalues -- 2.03966 2.05790 2.14697 2.18684 2.30516 Alpha virt. eigenvalues -- 2.40430 2.43388 2.48212 2.53673 2.66255 Alpha virt. eigenvalues -- 2.80944 2.90449 3.06185 3.63187 3.75369 Alpha virt. eigenvalues -- 3.88911 4.20211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.544812 0.342482 -0.022669 0.561553 -0.017678 0.349661 2 N 0.342482 6.884164 0.330355 -0.066544 0.308376 -0.062906 3 H -0.022669 0.330355 0.368435 0.003067 -0.023536 -0.001926 4 N 0.561553 -0.066544 0.003067 6.720433 0.003613 -0.043452 5 H -0.017678 0.308376 -0.023536 0.003613 0.377731 0.006060 6 H 0.349661 -0.062906 -0.001926 -0.043452 0.006060 0.604853 7 O -0.051183 0.003404 -0.000083 0.105522 -0.000166 0.001750 8 H 0.003226 -0.000293 0.000004 -0.025841 -0.000001 -0.000008 7 8 1 C -0.051183 0.003226 2 N 0.003404 -0.000293 3 H -0.000083 0.000004 4 N 0.105522 -0.025841 5 H -0.000166 -0.000001 6 H 0.001750 -0.000008 7 O 8.242877 0.231853 8 H 0.231853 0.387418 Mulliken atomic charges: 1 1 C 0.289796 2 N -0.739036 3 H 0.346353 4 N -0.258351 5 H 0.345601 6 H 0.145968 7 O -0.533973 8 H 0.403642 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.435764 2 N -0.047082 3 H 0.000000 4 N -0.258351 5 H 0.000000 6 H 0.000000 7 O -0.130331 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.696954 2 N -0.742292 3 H 0.249682 4 N -0.211210 5 H 0.226727 6 H 0.023582 7 O -0.514793 8 H 0.271350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.720536 2 N -0.265883 3 H 0.000000 4 N -0.211210 5 H 0.000000 6 H 0.000000 7 O -0.243443 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4288 Y= 0.1648 Z= 0.0000 Tot= 2.4344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4782 YY= -21.7643 ZZ= -25.5288 XY= 2.7080 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1122 YY= -1.1739 ZZ= -4.9384 XY= 2.7080 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2377 YYY= 1.2038 ZZZ= -0.0004 XYY= 3.8894 XXY= -7.1233 XXZ= -0.0012 XZZ= -2.4388 YZZ= 0.1035 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.1840 YYYY= -45.5595 ZZZZ= -21.9655 XXXY= 21.5238 XXXZ= -0.0007 YYYX= -2.5808 YYYZ= -0.0005 ZZZX= -0.0061 ZZZY= -0.0006 XXYY= -42.9741 XXZZ= -56.2566 YYZZ= -12.0541 XXYZ= 0.0015 YYXZ= -0.0015 ZZXY= 0.2566 N-N= 1.181207665505D+02 E-N=-7.636275133549D+02 KE= 2.231602384775D+02 Exact polarizability: 47.589 3.445 26.347 0.002 0.001 12.389 Approx polarizability: 69.687 8.327 38.767 0.003 0.001 16.851 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827235 0.000281091 -0.000003995 2 7 -0.002413093 0.000517166 0.000002337 3 1 0.000443218 0.000118975 0.000000429 4 7 0.000178537 -0.001883790 -0.000000173 5 1 0.000305903 -0.000012530 -0.000000448 6 1 0.000079649 -0.000145364 0.000000494 7 8 -0.002023403 0.001203282 0.000000992 8 1 0.000601954 -0.000078832 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002827235 RMS 0.000999703 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.165697096 A.U. after 9 cycles Convg = 0.4373D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 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= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 28.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15911 -14.35090 -14.34431 -10.24399 -1.04338 Alpha occ. eigenvalues -- -0.92630 -0.80852 -0.60278 -0.55433 -0.48039 Alpha occ. eigenvalues -- -0.45750 -0.41365 -0.39102 -0.31508 -0.26177 Alpha occ. eigenvalues -- -0.19674 Alpha virt. eigenvalues -- 0.04695 0.06251 0.10505 0.11499 0.16178 Alpha virt. eigenvalues -- 0.19467 0.31015 0.35360 0.56030 0.58269 Alpha virt. eigenvalues -- 0.63284 0.66120 0.69463 0.72227 0.74688 Alpha virt. eigenvalues -- 0.79453 0.79652 0.85334 0.87623 0.89734 Alpha virt. eigenvalues -- 0.95184 0.95259 0.98907 1.13135 1.24087 Alpha virt. eigenvalues -- 1.30455 1.36576 1.37163 1.41552 1.47518 Alpha virt. eigenvalues -- 1.57799 1.68675 1.73705 1.79386 1.87175 Alpha virt. eigenvalues -- 2.03858 2.05717 2.14606 2.18592 2.30299 Alpha virt. eigenvalues -- 2.40475 2.43460 2.48289 2.53585 2.66139 Alpha virt. eigenvalues -- 2.80967 2.90430 3.06173 3.63410 3.75137 Alpha virt. eigenvalues -- 3.88913 4.20068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.555618 0.336413 -0.023480 0.560774 -0.016549 0.346143 2 N 0.336413 6.895103 0.330146 -0.066694 0.307900 -0.065501 3 H -0.023480 0.330146 0.379221 0.003147 -0.023982 -0.001813 4 N 0.560774 -0.066694 0.003147 6.706462 0.003756 -0.042359 5 H -0.016549 0.307900 -0.023982 0.003756 0.374742 0.006151 6 H 0.346143 -0.065501 -0.001813 -0.042359 0.006151 0.618570 7 O -0.051005 0.003448 -0.000086 0.107619 -0.000164 0.001916 8 H 0.003155 -0.000287 0.000004 -0.025346 -0.000002 -0.000024 7 8 1 C -0.051005 0.003155 2 N 0.003448 -0.000287 3 H -0.000086 0.000004 4 N 0.107619 -0.025346 5 H -0.000164 -0.000002 6 H 0.001916 -0.000024 7 O 8.238920 0.233876 8 H 0.233876 0.377048 Mulliken atomic charges: 1 1 C 0.288930 2 N -0.740530 3 H 0.336843 4 N -0.247359 5 H 0.348147 6 H 0.136916 7 O -0.534524 8 H 0.411576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425847 2 N -0.055540 3 H 0.000000 4 N -0.247359 5 H 0.000000 6 H 0.000000 7 O -0.122948 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.690693 2 N -0.743558 3 H 0.239415 4 N -0.198564 5 H 0.228358 6 H 0.015907 7 O -0.515531 8 H 0.283280 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.706601 2 N -0.275785 3 H 0.000000 4 N -0.198564 5 H 0.000000 6 H 0.000000 7 O -0.232251 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1835 Y= 0.0213 Z= 0.0000 Tot= 2.1836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4999 YY= -21.7982 ZZ= -25.5367 XY= 2.6914 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1117 YY= -1.1866 ZZ= -4.9251 XY= 2.6914 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7285 YYY= 0.8734 ZZZ= -0.0004 XYY= 3.7074 XXY= -7.4634 XXZ= -0.0012 XZZ= -2.5517 YZZ= 0.0426 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.5596 YYYY= -45.7997 ZZZZ= -21.9864 XXXY= 21.3465 XXXZ= -0.0006 YYYX= -2.6582 YYYZ= -0.0005 ZZZX= -0.0061 ZZZY= -0.0006 XXYY= -42.9862 XXZZ= -56.2973 YYZZ= -12.0680 XXYZ= 0.0015 YYXZ= -0.0015 ZZXY= 0.2554 N-N= 1.181207665505D+02 E-N=-7.636083345128D+02 KE= 2.231583335004D+02 Exact polarizability: 47.595 3.500 26.450 0.002 0.001 12.402 Approx polarizability: 69.829 8.503 38.988 0.003 0.001 16.880 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023961 -0.000324700 -0.000004029 2 7 0.000079806 0.000227237 0.000002332 3 1 0.000010679 -0.000260979 0.000000408 4 7 -0.000053199 0.000504330 -0.000000175 5 1 0.000067876 -0.000236266 -0.000000422 6 1 -0.000021175 0.000057657 0.000000508 7 8 -0.000119481 0.000370966 0.000000966 8 1 0.000059454 -0.000338245 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504330 RMS 0.000185233 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.165917451 A.U. after 9 cycles Convg = 0.5211D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 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= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 28.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15869 -14.35146 -14.34430 -10.24303 -1.04317 Alpha occ. eigenvalues -- -0.92647 -0.80845 -0.60230 -0.55392 -0.48010 Alpha occ. eigenvalues -- -0.45714 -0.41240 -0.39084 -0.31486 -0.26253 Alpha occ. eigenvalues -- -0.19681 Alpha virt. eigenvalues -- 0.04747 0.06315 0.10213 0.11472 0.16293 Alpha virt. eigenvalues -- 0.19801 0.31186 0.35404 0.56202 0.58382 Alpha virt. eigenvalues -- 0.63245 0.66098 0.69416 0.72189 0.74324 Alpha virt. eigenvalues -- 0.79295 0.79709 0.85522 0.88078 0.89452 Alpha virt. eigenvalues -- 0.95162 0.95272 0.98965 1.13160 1.24130 Alpha virt. eigenvalues -- 1.30702 1.36645 1.37172 1.41594 1.47431 Alpha virt. eigenvalues -- 1.57794 1.68668 1.73721 1.79474 1.87224 Alpha virt. eigenvalues -- 2.03870 2.05750 2.14647 2.18607 2.30301 Alpha virt. eigenvalues -- 2.40440 2.43470 2.48320 2.53603 2.66157 Alpha virt. eigenvalues -- 2.80953 2.90432 3.06170 3.63462 3.75077 Alpha virt. eigenvalues -- 3.88881 4.20181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.549226 0.335862 -0.022378 0.562809 -0.017815 0.352642 2 N 0.335862 6.894781 0.330397 -0.066579 0.306817 -0.062190 3 H -0.022378 0.330397 0.370752 0.003055 -0.024359 -0.001822 4 N 0.562809 -0.066579 0.003055 6.719135 0.004163 -0.042472 5 H -0.017815 0.306817 -0.024359 0.004163 0.388498 0.006142 6 H 0.352642 -0.062190 -0.001822 -0.042472 0.006142 0.589757 7 O -0.052004 0.003413 -0.000082 0.108932 -0.000171 0.001944 8 H 0.003265 -0.000296 0.000004 -0.025449 -0.000001 -0.000006 7 8 1 C -0.052004 0.003265 2 N 0.003413 -0.000296 3 H -0.000082 0.000004 4 N 0.108932 -0.025449 5 H -0.000171 -0.000001 6 H 0.001944 -0.000006 7 O 8.231466 0.231699 8 H 0.231699 0.385349 Mulliken atomic charges: 1 1 C 0.288394 2 N -0.742205 3 H 0.344434 4 N -0.263594 5 H 0.336725 6 H 0.156006 7 O -0.525196 8 H 0.405436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.444400 2 N -0.061046 3 H 0.000000 4 N -0.263594 5 H 0.000000 6 H 0.000000 7 O -0.119760 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.687822 2 N -0.741157 3 H 0.246540 4 N -0.211278 5 H 0.217041 6 H 0.031180 7 O -0.504155 8 H 0.274007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.719002 2 N -0.277576 3 H 0.000000 4 N -0.211278 5 H 0.000000 6 H 0.000000 7 O -0.230148 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2167 Y= 0.2749 Z= 0.0000 Tot= 2.2337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5463 YY= -21.7499 ZZ= -25.5323 XY= 2.7591 XZ= 0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0632 YY= -1.1404 ZZ= -4.9228 XY= 2.7591 XZ= 0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9817 YYY= 1.5064 ZZZ= -0.0004 XYY= 3.7212 XXY= -6.8831 XXZ= -0.0012 XZZ= -2.5295 YZZ= 0.1396 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.8181 YYYY= -45.4205 ZZZZ= -21.9725 XXXY= 21.7504 XXXZ= -0.0007 YYYX= -2.4118 YYYZ= -0.0005 ZZZX= -0.0061 ZZZY= -0.0006 XXYY= -43.1352 XXZZ= -56.3156 YYZZ= -12.0478 XXYZ= 0.0015 YYXZ= -0.0015 ZZXY= 0.2785 N-N= 1.181207665505D+02 E-N=-7.636155260078D+02 KE= 2.231587372841D+02 Exact polarizability: 47.579 3.407 26.340 0.002 0.001 12.393 Approx polarizability: 69.619 8.279 38.765 0.003 0.001 16.858 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023233 0.001165140 -0.000004011 2 7 -0.000067317 -0.000569603 0.000002400 3 1 0.000093406 0.000339214 0.000000394 4 7 0.000097242 -0.001102564 -0.000000193 5 1 -0.000056951 0.000334227 -0.000000470 6 1 0.000092115 -0.000296361 0.000000490 7 8 -0.000157806 -0.000172148 0.000001033 8 1 -0.000023921 0.000302094 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165140 RMS 0.000376033 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.165782307 A.U. after 8 cycles Convg = 0.5743D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 28.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15889 -14.35118 -14.34430 -10.24350 -1.04327 Alpha occ. eigenvalues -- -0.92638 -0.80848 -0.60253 -0.55412 -0.48025 Alpha occ. eigenvalues -- -0.45732 -0.41302 -0.39092 -0.31497 -0.26214 Alpha occ. eigenvalues -- -0.19677 Alpha virt. eigenvalues -- 0.04721 0.06294 0.10365 0.11486 0.16228 Alpha virt. eigenvalues -- 0.19626 0.31101 0.35381 0.56108 0.58335 Alpha virt. eigenvalues -- 0.63266 0.66110 0.69436 0.72211 0.74505 Alpha virt. eigenvalues -- 0.79365 0.79692 0.85433 0.87847 0.89594 Alpha virt. eigenvalues -- 0.95199 0.95237 0.98936 1.13148 1.24109 Alpha virt. eigenvalues -- 1.30579 1.36610 1.37168 1.41573 1.47475 Alpha virt. eigenvalues -- 1.57797 1.68672 1.73713 1.79430 1.87200 Alpha virt. eigenvalues -- 2.03865 2.05734 2.14627 2.18600 2.30301 Alpha virt. eigenvalues -- 2.40458 2.43466 2.48305 2.53595 2.66148 Alpha virt. eigenvalues -- 2.80961 2.90432 3.06172 3.63436 3.75107 Alpha virt. eigenvalues -- 3.88898 4.20125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552399 0.336074 -0.022927 0.561785 -0.017175 0.349540 2 N 0.336074 6.894948 0.330287 -0.066618 0.307402 -0.063828 3 H -0.022927 0.330287 0.374961 0.003100 -0.024170 -0.001818 4 N 0.561785 -0.066618 0.003100 6.712788 0.003958 -0.042429 5 H -0.017175 0.307402 -0.024170 0.003958 0.381540 0.006147 6 H 0.349540 -0.063828 -0.001818 -0.042429 0.006147 0.603948 7 O -0.051518 0.003430 -0.000084 0.108294 -0.000167 0.001932 8 H 0.003208 -0.000291 0.000004 -0.025398 -0.000001 -0.000015 7 8 1 C -0.051518 0.003208 2 N 0.003430 -0.000291 3 H -0.000084 0.000004 4 N 0.108294 -0.025398 5 H -0.000167 -0.000001 6 H 0.001932 -0.000015 7 O 8.235181 0.232806 8 H 0.232806 0.381172 Mulliken atomic charges: 1 1 C 0.288612 2 N -0.741404 3 H 0.340647 4 N -0.255481 5 H 0.342466 6 H 0.146522 7 O -0.529876 8 H 0.408514 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.435134 2 N -0.058292 3 H 0.000000 4 N -0.255481 5 H 0.000000 6 H 0.000000 7 O -0.121361 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.689208 2 N -0.742414 3 H 0.242989 4 N -0.204889 5 H 0.222734 6 H 0.023598 7 O -0.509885 8 H 0.278658 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.712806 2 N -0.276690 3 H 0.000000 4 N -0.204889 5 H 0.000000 6 H 0.000000 7 O -0.231227 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2002 Y= 0.1482 Z= -0.0596 Tot= 2.2060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5229 YY= -21.7732 ZZ= -25.5345 XY= 2.7252 XZ= -0.0093 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0873 YY= -1.1630 ZZ= -4.9243 XY= 2.7252 XZ= -0.0093 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8556 YYY= 1.1909 ZZZ= -0.0671 XYY= 3.7149 XXY= -7.1737 XXZ= -0.1133 XZZ= -2.5406 YZZ= 0.0911 YYZ= -0.0300 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6851 YYYY= -45.6052 ZZZZ= -21.9796 XXXY= 21.5485 XXXZ= -0.0484 YYYX= -2.5352 YYYZ= 0.0013 ZZZX= -0.0235 ZZZY= -0.0004 XXYY= -43.0590 XXZZ= -56.3063 YYZZ= -12.0575 XXYZ= 0.0026 YYXZ= -0.0040 ZZXY= 0.2669 N-N= 1.181207665505D+02 E-N=-7.636120681671D+02 KE= 2.231585331797D+02 Exact polarizability: 47.586 3.454 26.392 0.011 0.005 12.398 Approx polarizability: 69.723 8.391 38.872 0.029 0.019 16.869 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002805 0.000430167 -0.000348780 2 7 0.000010594 -0.000177962 0.001389019 3 1 0.000049310 0.000034500 -0.000695349 4 7 0.000021539 -0.000293947 0.000525426 5 1 0.000003803 0.000060260 -0.000680216 6 1 0.000036764 -0.000134329 -0.000268214 7 8 -0.000139933 0.000093540 0.000744239 8 1 0.000020728 -0.000012230 -0.000666125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389019 RMS 0.000442631 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.1207665505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 118.1207665505 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= 3442819. SCF Done: E(RB+HF-LYP) = -225.165782264 A.U. after 8 cycles Convg = 0.5611D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 28.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15889 -14.35118 -14.34430 -10.24350 -1.04327 Alpha occ. eigenvalues -- -0.92638 -0.80848 -0.60253 -0.55412 -0.48025 Alpha occ. eigenvalues -- -0.45732 -0.41302 -0.39092 -0.31497 -0.26214 Alpha occ. eigenvalues -- -0.19677 Alpha virt. eigenvalues -- 0.04721 0.06294 0.10365 0.11486 0.16228 Alpha virt. eigenvalues -- 0.19626 0.31101 0.35381 0.56108 0.58335 Alpha virt. eigenvalues -- 0.63266 0.66110 0.69436 0.72211 0.74505 Alpha virt. eigenvalues -- 0.79365 0.79692 0.85433 0.87847 0.89594 Alpha virt. eigenvalues -- 0.95199 0.95237 0.98936 1.13148 1.24109 Alpha virt. eigenvalues -- 1.30579 1.36610 1.37168 1.41573 1.47475 Alpha virt. eigenvalues -- 1.57797 1.68672 1.73713 1.79430 1.87200 Alpha virt. eigenvalues -- 2.03865 2.05734 2.14627 2.18600 2.30301 Alpha virt. eigenvalues -- 2.40458 2.43466 2.48305 2.53595 2.66148 Alpha virt. eigenvalues -- 2.80961 2.90432 3.06172 3.63436 3.75107 Alpha virt. eigenvalues -- 3.88898 4.20125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552397 0.336075 -0.022927 0.561786 -0.017175 0.349541 2 N 0.336075 6.894947 0.330287 -0.066618 0.307402 -0.063827 3 H -0.022927 0.330287 0.374961 0.003100 -0.024170 -0.001818 4 N 0.561786 -0.066618 0.003100 6.712789 0.003958 -0.042429 5 H -0.017175 0.307402 -0.024170 0.003958 0.381540 0.006147 6 H 0.349541 -0.063827 -0.001818 -0.042429 0.006147 0.603947 7 O -0.051518 0.003430 -0.000084 0.108294 -0.000167 0.001932 8 H 0.003208 -0.000291 0.000004 -0.025398 -0.000001 -0.000015 7 8 1 C -0.051518 0.003208 2 N 0.003430 -0.000291 3 H -0.000084 0.000004 4 N 0.108294 -0.025398 5 H -0.000167 -0.000001 6 H 0.001932 -0.000015 7 O 8.235182 0.232806 8 H 0.232806 0.381174 Mulliken atomic charges: 1 1 C 0.288613 2 N -0.741404 3 H 0.340647 4 N -0.255482 5 H 0.342466 6 H 0.146523 7 O -0.529875 8 H 0.408513 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.435136 2 N -0.058291 3 H 0.000000 4 N -0.255482 5 H 0.000000 6 H 0.000000 7 O -0.121362 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.689209 2 N -0.742413 3 H 0.242989 4 N -0.204890 5 H 0.222734 6 H 0.023598 7 O -0.509885 8 H 0.278657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.712808 2 N -0.276689 3 H 0.000000 4 N -0.204890 5 H 0.000000 6 H 0.000000 7 O -0.231228 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 303.1521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2002 Y= 0.1482 Z= 0.0595 Tot= 2.2060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5229 YY= -21.7732 ZZ= -25.5345 XY= 2.7252 XZ= 0.0104 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0873 YY= -1.1630 ZZ= -4.9243 XY= 2.7252 XZ= 0.0104 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8557 YYY= 1.1909 ZZZ= 0.0662 XYY= 3.7149 XXY= -7.1737 XXZ= 0.1109 XZZ= -2.5406 YZZ= 0.0911 YYZ= 0.0302 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6852 YYYY= -45.6052 ZZZZ= -21.9795 XXXY= 21.5485 XXXZ= 0.0471 YYYX= -2.5352 YYYZ= -0.0023 ZZZX= 0.0113 ZZZY= -0.0009 XXYY= -43.0590 XXZZ= -56.3063 YYZZ= -12.0575 XXYZ= 0.0003 YYXZ= 0.0010 ZZXY= 0.2669 N-N= 1.181207665505D+02 E-N=-7.636120685782D+02 KE= 2.231585333799D+02 Exact polarizability: 47.586 3.454 26.392 -0.007 -0.004 12.398 Approx polarizability: 69.723 8.391 38.872 -0.024 -0.016 16.869 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002648 0.000430199 0.000340743 2 7 0.000010458 -0.000177851 -0.001384286 3 1 0.000049310 0.000034483 0.000696152 4 7 0.000021664 -0.000294105 -0.000525797 5 1 0.000003791 0.000060222 0.000679323 6 1 0.000036754 -0.000134375 0.000269212 7 8 -0.000140036 0.000093714 -0.000742240 8 1 0.000020705 -0.000012287 0.000666894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384286 RMS 0.000441706 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= 1.4492667543D-04 Isotropic polarizability= 28.79 Bohr**3. 1 2 3 1 0.475873D+02 2 0.345376D+01 0.263932D+02 3 0.169238D-02 0.821827D-03 0.123979D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.7286642268D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 5.9426904325D-04 Max difference in off-diagonal hyperpolarizabilities= 4.2314703171D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.109017D+00 K= 2 block: 1 2 1 0.428281D+01 2 0.248001D+02 0.292320D+02 K= 3 block: 1 2 3 1 0.256040D-04 2 -0.181842D-03 0.142114D-02 3 0.481246D+01 0.239270D+01 0.139641D-02 Full mass-weighted force constant matrix: Low frequencies --- -476.9448 -18.8065 -9.8140 -9.4197 -0.0010 0.0007 Low frequencies --- 0.0009 222.3831 310.3484 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8907641 1.8490894 88.5134492 Diagonal vibrational hyperpolarizability: 33.1955856 -7.6998988 -0.0397006 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 -- -476.9448 222.3766 310.3472 Red. masses -- 1.2786 1.5952 1.5488 Frc consts -- 0.1714 0.0465 0.0879 IR Inten -- 268.0150 41.4626 116.6067 Raman Activ -- 0.5485 1.8569 2.0788 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.08 2 7 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.08 3 1 0.00 0.00 -0.86 0.00 0.00 0.05 0.00 0.00 -0.04 4 7 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.17 5 1 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 -0.45 6 1 0.00 0.00 0.01 0.00 0.00 0.24 0.00 0.00 0.04 7 8 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.05 8 1 0.00 0.00 0.01 0.00 0.00 0.81 0.00 0.00 -0.87 4 5 6 A A A Frequencies -- 335.0870 495.0457 586.6573 Red. masses -- 3.2676 1.4209 4.1937 Frc consts -- 0.2162 0.2052 0.8504 IR Inten -- 6.5416 12.3336 8.2473 Raman Activ -- 0.3549 0.7382 6.3973 Depolar (P) -- 0.6040 0.7500 0.3338 Depolar (U) -- 0.7531 0.8571 0.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.23 0.00 0.00 0.00 -0.16 0.14 -0.13 0.00 2 7 -0.04 -0.15 0.00 0.00 0.00 0.09 0.28 0.00 0.00 3 1 0.23 -0.45 0.00 0.00 0.00 0.65 0.03 0.29 0.00 4 7 0.08 0.22 0.00 0.00 0.00 0.02 -0.12 0.11 0.00 5 1 -0.45 -0.25 0.00 0.00 0.00 -0.69 0.69 0.09 0.00 6 1 0.26 0.26 0.00 0.00 0.00 -0.24 0.36 -0.09 0.00 7 8 -0.10 -0.18 0.00 0.00 0.00 0.04 -0.31 0.00 0.00 8 1 0.15 -0.40 0.00 0.00 0.00 0.06 -0.08 -0.21 0.00 7 8 9 A A A Frequencies -- 931.5343 974.7911 1099.7633 Red. masses -- 3.3533 1.3808 2.0939 Frc consts -- 1.7144 0.7730 1.4921 IR Inten -- 63.0874 10.8577 87.5844 Raman Activ -- 8.4503 2.9285 1.4328 Depolar (P) -- 0.2716 0.7500 0.6951 Depolar (U) -- 0.4272 0.8571 0.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.00 0.00 0.17 -0.05 -0.01 0.00 2 7 0.06 0.06 0.00 0.00 0.00 -0.01 0.17 0.07 0.00 3 1 0.48 -0.41 0.00 0.00 0.00 0.01 0.62 -0.43 0.00 4 7 0.19 -0.23 0.00 0.00 0.00 -0.07 -0.19 0.03 0.00 5 1 -0.56 -0.09 0.00 0.00 0.00 -0.15 -0.43 -0.07 0.00 6 1 -0.29 0.01 0.00 0.00 0.00 -0.97 -0.35 -0.05 0.00 7 8 -0.23 0.13 0.00 0.00 0.00 0.02 0.08 -0.06 0.00 8 1 -0.14 0.04 0.00 0.00 0.00 0.02 -0.15 0.15 0.00 10 11 12 A A A Frequencies -- 1284.6859 1309.0889 1464.5163 Red. masses -- 2.1381 1.1632 1.4615 Frc consts -- 2.0791 1.1745 1.8469 IR Inten -- 108.9757 8.1084 13.8904 Raman Activ -- 7.9284 8.5891 2.0298 Depolar (P) -- 0.2397 0.4920 0.1671 Depolar (U) -- 0.3867 0.6595 0.2863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 0.00 0.04 0.01 0.00 0.13 -0.07 0.00 2 7 0.10 -0.13 0.00 -0.03 0.06 0.00 -0.04 0.00 0.00 3 1 -0.08 0.10 0.00 0.06 -0.04 0.00 -0.18 0.15 0.00 4 7 0.01 -0.07 0.00 -0.04 -0.06 0.00 0.06 0.09 0.00 5 1 0.59 -0.02 0.00 -0.16 0.03 0.00 -0.20 -0.03 0.00 6 1 -0.17 0.22 0.00 0.84 0.14 0.00 -0.44 -0.16 0.00 7 8 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 -0.06 0.00 8 1 -0.52 0.43 0.00 -0.37 0.30 0.00 -0.64 0.49 0.00 13 14 15 A A A Frequencies -- 1651.6740 1755.7866 3148.7357 Red. masses -- 1.2277 5.8900 1.0908 Frc consts -- 1.9733 10.6982 6.3719 IR Inten -- 45.0576 201.5131 16.5596 Raman Activ -- 4.3938 9.9636 76.1237 Depolar (P) -- 0.6736 0.2371 0.3041 Depolar (U) -- 0.8050 0.3834 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.47 0.23 0.00 -0.01 0.09 0.00 2 7 0.10 -0.04 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 3 1 -0.45 0.57 0.00 -0.06 -0.12 0.00 0.00 0.01 0.00 4 7 -0.04 -0.04 0.00 -0.29 -0.19 0.00 0.00 0.00 0.00 5 1 -0.62 -0.20 0.00 0.42 0.13 0.00 0.00 0.01 0.00 6 1 0.02 0.06 0.00 -0.52 0.11 0.00 0.16 -0.98 0.00 7 8 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.11 -0.08 0.00 0.24 -0.18 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 3635.5793 3766.9592 3776.1023 Red. masses -- 1.0468 1.1036 1.0678 Frc consts -- 8.1519 9.2265 8.9710 IR Inten -- 52.4760 51.3073 48.0295 Raman Activ -- 98.5173 59.1594 108.6943 Depolar (P) -- 0.1393 0.6698 0.3142 Depolar (U) -- 0.2445 0.8022 0.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.04 0.03 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 3 1 0.41 0.38 0.00 0.62 0.56 0.00 0.01 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.18 -0.81 0.00 -0.13 0.53 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.66 -0.75 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.03236 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 33.69305 410.13902 443.83207 X 0.99995 0.01008 -0.00004 Y -0.01008 0.99995 -0.00005 Z 0.00004 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.57067 0.21118 0.19515 Rotational constants (GHZ): 53.56420 4.40032 4.06627 1 imaginary frequencies ignored. Zero-point vibrational energy 159992.9 (Joules/Mol) 38.23923 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 319.95 446.52 482.11 712.26 844.07 (Kelvin) 1340.27 1402.51 1582.31 1848.37 1883.48 2107.11 2376.39 2526.18 4530.32 5230.78 5419.81 5432.96 Zero-point correction= 0.060938 (Hartree/Particle) Thermal correction to Energy= 0.065624 Thermal correction to Enthalpy= 0.066568 Thermal correction to Gibbs Free Energy= 0.034460 Sum of electronic and zero-point Energies= -225.104822 Sum of electronic and thermal Energies= -225.100136 Sum of electronic and thermal Enthalpies= -225.099192 Sum of electronic and thermal Free Energies= -225.131300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.180 14.951 67.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.197 Rotational 0.889 2.981 23.332 Vibrational 39.402 8.990 6.048 Vibration 1 0.648 1.807 1.940 Vibration 2 0.699 1.654 1.360 Vibration 3 0.716 1.605 1.235 Vibration 4 0.851 1.261 0.671 Vibration 5 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.141064D-15 -15.850585 -36.497320 Total V=0 0.150985D+13 12.178933 28.043031 Vib (Bot) 0.275227D-27 -27.560309 -63.459957 Vib (Bot) 1 0.888609D+00 -0.051289 -0.118098 Vib (Bot) 2 0.609172D+00 -0.215260 -0.495655 Vib (Bot) 3 0.555852D+00 -0.255041 -0.587254 Vib (Bot) 4 0.333453D+00 -0.476966 -1.098254 Vib (Bot) 5 0.258013D+00 -0.588359 -1.354747 Vib (V=0) 0.294584D+01 0.469209 1.080393 Vib (V=0) 1 0.151962D+01 0.181735 0.418461 Vib (V=0) 2 0.128809D+01 0.109947 0.253163 Vib (V=0) 3 0.124764D+01 0.096091 0.221257 Vib (V=0) 4 0.110099D+01 0.041784 0.096211 Vib (V=0) 5 0.106265D+01 0.026389 0.060762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182824D+08 7.262033 16.721450 Rotational 0.280344D+05 4.447691 10.241188 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147918 0.000402766 -0.000004020 2 7 0.000069516 -0.000163344 0.000002366 3 1 0.000034809 0.000049292 0.000000401 4 7 0.000119717 -0.000268255 -0.000000184 5 1 -0.000016620 0.000057868 -0.000000446 6 1 0.000080273 -0.000114750 0.000000499 7 8 -0.000163313 0.000041133 0.000000999 8 1 0.000023537 -0.000004710 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402766 RMS 0.000122091 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000148( 1) 0.000403( 9) -0.000004( 17) 2 N 0.000070( 2) -0.000163( 10) 0.000002( 18) 3 H 0.000035( 3) 0.000049( 11) 0.000000( 19) 4 N 0.000120( 4) -0.000268( 12) 0.000000( 20) 5 H -0.000017( 5) 0.000058( 13) 0.000000( 21) 6 H 0.000080( 6) -0.000115( 14) 0.000000( 22) 7 O -0.000163( 7) 0.000041( 15) 0.000001( 23) 8 H 0.000024( 8) -0.000005( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000402766 RMS 0.000122091 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 --- -0.02267 0.00367 0.01087 0.01369 0.03303 Eigenvalues --- 0.04456 0.08543 0.09710 0.15863 0.17005 Eigenvalues --- 0.21002 0.39924 0.50659 0.70588 0.99205 Eigenvalues --- 1.16130 1.24072 1.49958 Eigenvalue 1 out of range, new value = 0.022667 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 -0.02294 X2 0.00000 Y2 -0.00002 Z2 0.54559 X3 -0.00001 Y3 0.00002 Z3 -0.73720 X4 0.00001 Y4 0.00001 Z4 -0.11918 X5 -0.00001 Y5 0.00001 Z5 -0.37906 X6 0.00000 Y6 0.00000 Z6 0.00643 X7 0.00000 Y7 0.00000 Z7 0.00668 X8 0.00000 Y8 0.00000 Z8 0.01898 Angle between quadratic step and forces= 66.48 degrees. Linear search not attempted -- first point. TrRot= -0.000061 0.000050 -0.000003 0.000008 -0.000004 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.60662 -0.00015 0.00000 -0.00024 -0.00031 0.60630 Y1 0.88259 0.00040 0.00000 0.00073 0.00079 0.88338 Z1 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 X2 3.18945 0.00007 0.00000 0.00000 -0.00008 3.18937 Y2 0.99937 -0.00016 0.00000 -0.00012 -0.00002 0.99935 Z2 0.00012 0.00000 0.00000 0.00007 0.00008 0.00020 X3 4.09277 0.00003 0.00000 0.00078 0.00067 4.09345 Y3 2.66807 0.00005 0.00000 -0.00040 -0.00028 2.66778 Z3 0.00016 0.00000 0.00000 0.00000 0.00002 0.00017 X4 -0.58082 0.00012 0.00000 0.00031 0.00027 -0.58055 Y4 -1.22951 -0.00027 0.00000 0.00003 0.00007 -1.22944 Z4 -0.00006 0.00000 0.00000 -0.00004 -0.00005 -0.00011 X5 4.21521 -0.00002 0.00000 -0.00058 -0.00064 4.21458 Y5 -0.60564 0.00006 0.00000 -0.00035 -0.00023 -0.60587 Z5 0.00005 0.00000 0.00000 -0.00004 -0.00003 0.00002 X6 -0.37992 0.00008 0.00000 0.00021 0.00010 -0.37982 Y6 2.69400 -0.00011 0.00000 0.00045 0.00050 2.69450 Z6 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00014 X7 -3.23941 -0.00016 0.00000 -0.00038 -0.00043 -3.23984 Y7 -0.74880 0.00004 0.00000 -0.00024 -0.00025 -0.74905 Z7 -0.00013 0.00000 0.00000 0.00001 -0.00001 -0.00014 X8 -3.91291 0.00002 0.00000 0.00043 0.00041 -3.91250 Y8 -2.45055 0.00000 0.00000 -0.00056 -0.00057 -2.45113 Z8 -0.00031 0.00000 0.00000 0.00008 0.00006 -0.00026 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.045462D-07 Optimization completed. -- Stationary point found. 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 05:08:19 2010.