Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3436. 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; ----------- Acetamidine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8055 0.04602 0.00004 N 0.53378 0.02378 -0.00009 C 1.33354 1.23562 0.00031 H 0.64165 2.07905 0.00049 H 1.97383 1.29658 -0.88986 H 1.9737 1.29611 0.89062 H 1.06962 -0.85315 -0.00042 N -1.34305 -1.18874 -0.00023 H -2.34583 -1.28494 -0.00024 H -0.81632 -2.06877 -0.00044 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 -0.805505 0.046022 0.000042 2 7 0 0.533780 0.023776 -0.000091 3 6 0 1.333538 1.235619 0.000312 4 1 0 0.641654 2.079054 0.000486 5 1 0 1.973832 1.296579 -0.889860 6 1 0 1.973696 1.296112 0.890619 7 1 0 1.069623 -0.853148 -0.000416 8 7 0 -1.343045 -1.188739 -0.000234 9 1 0 -2.345834 -1.284938 -0.000239 10 1 0 -0.816320 -2.068767 -0.000444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.339469 0.000000 3 C 2.447580 1.451956 0.000000 4 H 2.495493 2.058106 1.090911 0.000000 5 H 3.174985 2.117892 1.098225 1.783167 0.000000 6 H 3.174871 2.117914 1.098229 1.783163 1.780479 7 H 2.079570 1.027679 2.105374 2.963270 2.496003 8 N 1.346694 2.234427 3.611317 3.823284 4.239094 9 H 2.035698 3.163053 4.459931 4.499057 5.110300 10 H 2.114817 2.490283 3.942190 4.396602 4.461117 6 7 8 9 10 6 H 0.000000 7 H 2.496119 0.000000 8 N 4.238970 2.435896 0.000000 9 H 5.110164 3.442642 1.007392 0.000000 10 H 4.461008 2.243772 1.025617 1.718663 0.000000 Stoichiometry C2H6N2 Framework group C1[X(C2H6N2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588745 -0.551666 0.000042 2 7 0 -0.424931 0.323914 -0.000091 3 6 0 -1.815579 -0.093547 0.000312 4 1 0 -1.825197 -1.184416 0.000486 5 1 0 -2.346098 0.270104 -0.889860 6 1 0 -2.345693 0.270375 0.890619 7 1 0 -0.274080 1.340461 -0.000416 8 7 0 1.792825 0.051472 -0.000234 9 1 0 2.624156 -0.517499 -0.000239 10 1 0 1.952664 1.064557 -0.000444 --------------------------------------------------------------------- Rotational constants (GHZ): 43.5473746 4.2796572 3.9951217 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.112565883559 -1.042497862195 0.000079811152 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 1.112565883559 -1.042497862195 0.000079811152 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 1.112565883559 -1.042497862195 0.000079811152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.112565883559 -1.042497862195 0.000079811152 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.803003323943 0.612108313986 -0.000172236740 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 -0.803003323943 0.612108313986 -0.000172236740 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 -0.803003323943 0.612108313986 -0.000172236740 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.803003323943 0.612108313986 -0.000172236740 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.430947621489 -0.176778836718 0.000590241091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.430947621489 -0.176778836718 0.000590241091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.430947621489 -0.176778836718 0.000590241091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.430947621489 -0.176778836718 0.000590241091 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.449121635996 -2.238221534273 0.000919211079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -3.449121635996 -2.238221534273 0.000919211079 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.433482720585 0.510423165613 -1.681591312268 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 -4.433482720585 0.510423165613 -1.681591312268 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.432717991634 0.510935024286 1.683025510138 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 -4.432717991634 0.510935024286 1.683025510138 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.517935930471 2.533104380132 -0.000786557038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.517935930471 2.533104380132 -0.000786557038 0.1612777588D+00 0.1000000000D+01 Atom N8 Shell 21 S 6 bf 54 - 54 3.387948033711 0.097267409723 -0.000441512491 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 N8 Shell 22 SP 3 bf 55 - 58 3.387948033711 0.097267409723 -0.000441512491 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 N8 Shell 23 SP 1 bf 59 - 62 3.387948033711 0.097267409723 -0.000441512491 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 24 D 1 bf 63 - 68 3.387948033711 0.097267409723 -0.000441512491 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.958935973454 -0.977931188337 -0.000451169596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.958935973454 -0.977931188337 -0.000451169596 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.689999764442 2.011720280099 -0.000839751147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.689999764442 2.011720280099 -0.000839751147 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (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= 4192195. 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) = -189.267899062 A.U. after 13 cycles Convg = 0.9316D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 37.50 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34624 -14.33988 -10.20512 -10.18838 -0.94176 Alpha occ. eigenvalues -- -0.86468 -0.68970 -0.59178 -0.51663 -0.51262 Alpha occ. eigenvalues -- -0.43052 -0.42104 -0.38308 -0.33555 -0.23235 Alpha occ. eigenvalues -- -0.18757 Alpha virt. eigenvalues -- 0.06354 0.07749 0.10482 0.13651 0.14719 Alpha virt. eigenvalues -- 0.17458 0.17905 0.21925 0.34936 0.38314 Alpha virt. eigenvalues -- 0.53743 0.54066 0.56335 0.61498 0.64606 Alpha virt. eigenvalues -- 0.65045 0.67957 0.73143 0.74624 0.78906 Alpha virt. eigenvalues -- 0.80193 0.85647 0.88146 0.89635 0.90288 Alpha virt. eigenvalues -- 0.93513 0.94948 1.00338 1.16615 1.21826 Alpha virt. eigenvalues -- 1.33980 1.37586 1.43850 1.47951 1.59581 Alpha virt. eigenvalues -- 1.71198 1.83520 1.90667 1.97811 2.00858 Alpha virt. eigenvalues -- 2.08130 2.09991 2.23583 2.27779 2.33851 Alpha virt. eigenvalues -- 2.42839 2.44966 2.48699 2.54739 2.67557 Alpha virt. eigenvalues -- 2.88679 3.00034 3.76786 3.89749 4.16355 Alpha virt. eigenvalues -- 4.30497 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34624 -14.33988 -10.20512 -10.18838 -0.94176 1 1 C 1S 0.00005 0.00005 -0.00013 0.99283 -0.10509 2 2S 0.00021 0.00021 -0.00019 0.04761 0.20868 3 2PX -0.00025 0.00031 0.00004 0.00029 -0.00264 4 2PY 0.00026 0.00019 0.00006 0.00301 0.11348 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 6 3S -0.00080 -0.00072 0.00046 -0.00746 0.02919 7 3PX 0.00026 -0.00028 -0.00119 -0.00021 0.00043 8 3PY -0.00022 -0.00014 0.00019 -0.00231 -0.01776 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00010 0.00013 0.00005 -0.00831 0.00591 11 4YY 0.00010 0.00006 0.00005 -0.00911 0.00145 12 4ZZ -0.00001 -0.00001 -0.00008 -0.00962 -0.01538 13 4XY -0.00007 0.00006 -0.00011 -0.00011 -0.00336 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 0.99263 0.00058 -0.00014 -0.00022 -0.14886 17 2S 0.03475 0.00004 -0.00012 -0.00002 0.30726 18 2PX 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-0.00074 0.00502 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00018 0.00001 -0.00909 0.00024 0.00935 41 4YY 0.00000 0.00000 -0.00916 0.00003 -0.00188 42 4ZZ -0.00003 0.00000 -0.00915 -0.00009 -0.00368 43 4XY 0.00008 0.00001 0.00001 -0.00003 0.00418 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00002 0.00000 -0.00002 -0.00013 0.02258 47 2S 0.00004 0.00000 0.00252 -0.00036 0.00315 48 5 H 1S -0.00001 0.00000 -0.00010 0.00002 0.01934 49 2S -0.00009 0.00000 0.00271 0.00019 -0.00132 50 6 H 1S -0.00001 0.00000 -0.00010 0.00002 0.01934 51 2S -0.00009 0.00000 0.00271 0.00019 -0.00132 52 7 H 1S 0.00030 0.00001 -0.00018 -0.00026 0.08116 53 2S -0.00054 0.00001 0.00005 -0.00022 0.00095 54 8 N 1S -0.00059 0.99262 -0.00002 -0.00023 -0.11483 55 2S 0.00001 0.03476 -0.00006 -0.00010 0.23690 56 2PX 0.00003 0.00020 -0.00002 0.00046 -0.04774 57 2PY 0.00000 0.00007 0.00004 0.00017 -0.00818 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 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2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21033 47 2S 0.09155 0.12075 48 5 H 1S -0.00040 -0.00498 0.21516 49 2S -0.00635 -0.01200 0.11245 0.15620 50 6 H 1S -0.00040 -0.00498 -0.00056 -0.00880 0.21516 51 2S -0.00635 -0.01200 -0.00880 -0.02774 0.11245 52 7 H 1S 0.00000 0.00063 -0.00001 -0.00005 -0.00001 53 2S 0.00041 0.00652 -0.00012 0.00168 -0.00012 54 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 56 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 -0.00033 0.00000 -0.00009 0.00000 60 3PX 0.00001 -0.00009 0.00000 -0.00013 0.00000 61 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00017 0.00000 0.00005 0.00000 51 52 53 54 55 51 2S 0.15620 52 7 H 1S -0.00005 0.20963 53 2S 0.00167 0.09061 0.15642 54 8 N 1S 0.00000 0.00000 0.00007 2.05773 55 2S 0.00000 -0.00001 -0.00144 -0.02545 0.38923 56 2PX -0.00001 -0.00003 -0.00137 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00069 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00009 -0.00115 -0.01261 -0.03325 0.33360 60 3PX -0.00013 -0.00048 -0.00409 0.00000 0.00000 61 3PY 0.00000 -0.00044 -0.00009 0.00000 0.00000 62 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 -0.00001 -0.00034 -0.00100 0.00377 64 4YY 0.00000 0.00000 0.00039 -0.00102 0.00427 65 4ZZ 0.00000 0.00000 0.00003 -0.00045 -0.01079 66 4XY 0.00000 0.00000 -0.00024 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 -0.00005 -0.00197 0.03183 70 2S 0.00000 0.00001 -0.00048 -0.00036 0.00367 71 10 H 1S 0.00000 0.00001 0.00273 -0.00162 0.02599 72 2S 0.00005 0.00264 0.02338 0.00076 -0.01136 56 57 58 59 60 56 2PX 0.49528 57 2PY 0.00000 0.47258 58 2PZ 0.00000 0.00000 0.66001 59 3S 0.00000 0.00000 0.00000 0.51506 60 3PX 0.13542 0.00000 0.00000 0.00000 0.13852 61 3PY 0.00000 0.11946 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.27770 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00488 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00210 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.01196 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.06328 0.03056 0.00000 0.04886 0.05629 70 2S 0.01989 0.00991 0.00000 0.00425 0.02911 71 10 H 1S 0.00195 0.08745 0.00000 0.03360 0.00147 72 2S 0.00119 0.03474 0.00000 -0.05758 0.00182 61 62 63 64 65 61 3PY 0.11436 62 3PZ 0.00000 0.43475 63 4XX 0.00000 0.00000 0.00115 64 4YY 0.00000 0.00000 -0.00015 0.00176 65 4ZZ 0.00000 0.00000 -0.00006 -0.00007 0.00085 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.02330 0.00000 0.00442 -0.00054 -0.00075 70 2S 0.01243 0.00000 0.00257 -0.00132 -0.00017 71 10 H 1S 0.07289 0.00000 -0.00093 0.00825 -0.00068 72 2S 0.04024 0.00000 -0.00288 0.00614 0.00023 66 67 68 69 70 66 4XY 0.00143 67 4XZ 0.00000 0.00021 68 4YZ 0.00000 0.00000 0.00001 69 9 H 1S 0.00394 0.00000 0.00000 0.20586 70 2S 0.00045 0.00000 0.00000 0.06352 0.05479 71 10 H 1S 0.00072 0.00000 0.00000 -0.00117 -0.00783 72 2S 0.00022 0.00000 0.00000 -0.01106 -0.01846 71 72 71 10 H 1S 0.20679 72 2S 0.08624 0.14490 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.75574 3 2PX 0.62605 4 2PY 0.83925 5 2PZ 0.34614 6 3S 0.69448 7 3PX 0.01712 8 3PY 0.34222 9 3PZ 0.19192 10 4XX 0.00209 11 4YY -0.02349 12 4ZZ -0.02014 13 4XY 0.02766 14 4XZ 0.01645 15 4YZ 0.00787 16 2 N 1S 1.99157 17 2S 0.77477 18 2PX 0.80033 19 2PY 0.77965 20 2PZ 0.96811 21 3S 0.78959 22 3PX 0.33035 23 3PY 0.37386 24 3PZ 0.70161 25 4XX 0.00881 26 4YY 0.02052 27 4ZZ -0.02345 28 4XY 0.00819 29 4XZ 0.00521 30 4YZ 0.00053 31 3 C 1S 1.99174 32 2S 0.68690 33 2PX 0.63477 34 2PY 0.74224 35 2PZ 0.73138 36 3S 0.57424 37 3PX 0.18871 38 3PY 0.35969 39 3PZ 0.32747 40 4XX 0.00331 41 4YY 0.00765 42 4ZZ 0.00426 43 4XY 0.00678 44 4XZ 0.01663 45 4YZ 0.00355 46 4 H 1S 0.52303 47 2S 0.29687 48 5 H 1S 0.53062 49 2S 0.32598 50 6 H 1S 0.53062 51 2S 0.32598 52 7 H 1S 0.51077 53 2S 0.22685 54 8 N 1S 1.99155 55 2S 0.77240 56 2PX 0.81528 57 2PY 0.77724 58 2PZ 0.97000 59 3S 0.80083 60 3PX 0.39346 61 3PY 0.41207 62 3PZ 0.76328 63 4XX 0.01474 64 4YY 0.02081 65 4ZZ -0.02449 66 4XY 0.01162 67 4XZ 0.00197 68 4YZ 0.00018 69 9 H 1S 0.50724 70 2S 0.15069 71 10 H 1S 0.50681 72 2S 0.21903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193154 0.399183 -0.069753 0.020534 0.002705 0.002702 2 N 0.399183 6.759278 0.325925 -0.037179 -0.045727 -0.045728 3 C -0.069753 0.325925 4.964208 0.362493 0.371555 0.371562 4 H 0.020534 -0.037179 0.362493 0.514193 -0.023723 -0.023730 5 H 0.002705 -0.045727 0.371555 -0.023723 0.596266 -0.045890 6 H 0.002702 -0.045728 0.371562 -0.023730 -0.045890 0.596267 7 H -0.022064 0.245913 -0.051221 0.007553 0.001505 0.001504 8 N 0.334417 -0.055986 0.005085 -0.000395 -0.000142 -0.000142 9 H -0.035140 0.004935 -0.000153 -0.000016 0.000003 0.000003 10 H -0.010133 -0.020963 -0.000379 0.000168 0.000047 0.000047 7 8 9 10 1 C -0.022064 0.334417 -0.035140 -0.010133 2 N 0.245913 -0.055986 0.004935 -0.020963 3 C -0.051221 0.005085 -0.000153 -0.000379 4 H 0.007553 -0.000395 -0.000016 0.000168 5 H 0.001505 -0.000142 0.000003 0.000047 6 H 0.001504 -0.000142 0.000003 0.000047 7 H 0.547276 -0.021110 -0.000517 0.028772 8 N -0.021110 6.876940 0.339643 0.242627 9 H -0.000517 0.339643 0.387689 -0.038514 10 H 0.028772 0.242627 -0.038514 0.524171 Mulliken atomic charges: 1 1 C 0.184394 2 N -0.529652 3 C -0.279323 4 H 0.180102 5 H 0.143400 6 H 0.143403 7 H 0.262388 8 N -0.720938 9 H 0.342068 10 H 0.274158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184394 2 N -0.267264 3 C 0.187583 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.104713 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.255376 2 N -0.394111 3 C 0.390213 4 H 0.031747 5 H -0.070100 6 H -0.070115 7 H 0.024906 8 N -0.441378 9 H 0.205567 10 H 0.067895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.255376 2 N -0.369205 3 C 0.281745 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.167916 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3673 Y= 2.4748 Z= -0.0006 Tot= 2.5019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8687 YY= -24.8877 ZZ= -26.6816 XY= 0.9965 XZ= -0.0015 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2773 YY= -1.7417 ZZ= -3.5356 XY= 0.9965 XZ= -0.0015 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9553 YYY= 9.3398 ZZZ= -0.0001 XYY= 1.7887 XXY= -0.8126 XXZ= -0.0026 XZZ= -1.1171 YZZ= 1.0201 YYZ= -0.0023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.0168 YYYY= -59.2204 ZZZZ= -31.9966 XXXY= -5.6011 XXXZ= 0.0153 YYYX= 5.6615 YYYZ= 0.0025 ZZZX= 0.0226 ZZZY= 0.0046 XXYY= -60.1577 XXZZ= -65.2203 YYZZ= -15.8484 XXYZ= -0.0001 YYXZ= 0.0052 ZZXY= -0.5172 N-N= 1.194843058427D+02 E-N=-6.789624300809D+02 KE= 1.874712326865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34624 21.95645 2 (A)--O -14.33988 21.95590 3 (A)--O -10.20512 15.88275 4 (A)--O -10.18838 15.88632 5 (A)--O -0.94176 1.86669 6 (A)--O -0.86468 1.94134 7 (A)--O -0.68970 1.55169 8 (A)--O -0.59178 1.56342 9 (A)--O -0.51663 1.46321 10 (A)--O -0.51262 1.32743 11 (A)--O -0.43052 1.03696 12 (A)--O -0.42104 1.66050 13 (A)--O -0.38308 1.14755 14 (A)--O -0.33555 1.33537 15 (A)--O -0.23235 1.73710 16 (A)--O -0.18757 1.42294 17 (A)--V 0.06354 1.63007 18 (A)--V 0.07749 1.14213 19 (A)--V 0.10482 1.09607 20 (A)--V 0.13651 1.01269 21 (A)--V 0.14719 1.28442 22 (A)--V 0.17458 0.94205 23 (A)--V 0.17905 0.99320 24 (A)--V 0.21925 1.65160 25 (A)--V 0.34936 1.81702 26 (A)--V 0.38314 1.62391 27 (A)--V 0.53743 2.12091 28 (A)--V 0.54066 1.76655 29 (A)--V 0.56335 2.11450 30 (A)--V 0.61498 2.02011 31 (A)--V 0.64606 2.41856 32 (A)--V 0.65045 2.18279 33 (A)--V 0.67957 2.23785 34 (A)--V 0.73143 2.21518 35 (A)--V 0.74624 2.63278 36 (A)--V 0.78906 2.67649 37 (A)--V 0.80193 2.48915 38 (A)--V 0.85647 2.38168 39 (A)--V 0.88146 2.51178 40 (A)--V 0.89635 2.94743 41 (A)--V 0.90288 3.19549 42 (A)--V 0.93513 2.95691 43 (A)--V 0.94948 2.71350 44 (A)--V 1.00338 2.45646 45 (A)--V 1.16615 2.32271 46 (A)--V 1.21826 2.28356 47 (A)--V 1.33980 2.56491 48 (A)--V 1.37586 2.55511 49 (A)--V 1.43850 2.59839 50 (A)--V 1.47951 2.59083 51 (A)--V 1.59581 2.75726 52 (A)--V 1.71198 2.88919 53 (A)--V 1.83520 3.11397 54 (A)--V 1.90667 3.18524 55 (A)--V 1.97811 3.29750 56 (A)--V 2.00858 3.20569 57 (A)--V 2.08130 3.55049 58 (A)--V 2.09991 3.66835 59 (A)--V 2.23583 3.62883 60 (A)--V 2.27779 3.58168 61 (A)--V 2.33851 3.78850 62 (A)--V 2.42839 3.68321 63 (A)--V 2.44966 3.97487 64 (A)--V 2.48699 3.71260 65 (A)--V 2.54739 4.16555 66 (A)--V 2.67557 4.54755 67 (A)--V 2.88679 4.77556 68 (A)--V 3.00034 4.62517 69 (A)--V 3.76786 9.90417 70 (A)--V 3.89749 10.16105 71 (A)--V 4.16355 9.97948 72 (A)--V 4.30497 10.07337 Total kinetic energy from orbitals= 1.874712326865D+02 Exact polarizability: 52.886 -0.437 37.442 -0.004 -0.004 22.180 Approx polarizability: 66.543 -1.805 55.498 -0.004 -0.006 30.760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075434 -0.000030211 -0.000000016 2 7 0.000057522 0.000034526 0.000001932 3 6 -0.000059084 -0.000145211 -0.000001868 4 1 0.000023468 0.000022041 -0.000000023 5 1 -0.000002249 0.000028808 -0.000007643 6 1 -0.000003315 0.000027312 0.000006988 7 1 0.000032612 0.000017583 0.000002069 8 7 0.000047177 0.000098830 -0.000000813 9 1 -0.000016063 -0.000021470 0.000001370 10 1 -0.000004633 -0.000032208 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145211 RMS 0.000042260 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) -0.000030( 11) 0.000000( 21) 2 N 0.000058( 2) 0.000035( 12) 0.000002( 22) 3 C -0.000059( 3) -0.000145( 13) -0.000002( 23) 4 H 0.000023( 4) 0.000022( 14) 0.000000( 24) 5 H -0.000002( 5) 0.000029( 15) -0.000008( 25) 6 H -0.000003( 6) 0.000027( 16) 0.000007( 26) 7 H 0.000033( 7) 0.000018( 17) 0.000002( 27) 8 N 0.000047( 8) 0.000099( 18) -0.000001( 28) 9 H -0.000016( 9) -0.000021( 19) 0.000001( 29) 10 H -0.000005( 10) -0.000032( 20) -0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000145211 RMS 0.000042260 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.267720360 A.U. after 9 cycles Convg = 0.6404D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34606 -14.34317 -10.20047 -10.18966 -0.94266 Alpha occ. eigenvalues -- -0.86615 -0.68738 -0.59207 -0.51836 -0.51419 Alpha occ. eigenvalues -- -0.42672 -0.42030 -0.37893 -0.33661 -0.23301 Alpha occ. eigenvalues -- -0.18892 Alpha virt. eigenvalues -- 0.06224 0.07385 0.10479 0.13473 0.15003 Alpha virt. eigenvalues -- 0.18085 0.18190 0.22259 0.34772 0.38209 Alpha virt. eigenvalues -- 0.54113 0.54277 0.56568 0.61347 0.64472 Alpha virt. eigenvalues -- 0.64962 0.67886 0.72953 0.74543 0.78871 Alpha virt. eigenvalues -- 0.80346 0.85675 0.88647 0.89632 0.89834 Alpha virt. eigenvalues -- 0.93308 0.95407 1.00594 1.16786 1.21629 Alpha virt. eigenvalues -- 1.33787 1.37590 1.43806 1.48102 1.59518 Alpha virt. eigenvalues -- 1.70970 1.83636 1.90669 1.97876 2.01087 Alpha virt. eigenvalues -- 2.08023 2.10087 2.23814 2.27997 2.33697 Alpha virt. eigenvalues -- 2.42880 2.44879 2.48601 2.54727 2.67542 Alpha virt. eigenvalues -- 2.88591 2.99959 3.76440 3.89800 4.16404 Alpha virt. eigenvalues -- 4.30748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195024 0.405234 -0.068075 0.019406 0.002577 0.002575 2 N 0.405234 6.755753 0.320438 -0.037105 -0.045002 -0.045004 3 C -0.068075 0.320438 4.965185 0.364315 0.373224 0.373230 4 H 0.019406 -0.037105 0.364315 0.511083 -0.023529 -0.023537 5 H 0.002577 -0.045002 0.373224 -0.023529 0.586262 -0.044229 6 H 0.002575 -0.045004 0.373230 -0.023537 -0.044229 0.586268 7 H -0.023280 0.247740 -0.050073 0.007393 0.001350 0.001348 8 N 0.326568 -0.055813 0.005041 -0.000370 -0.000145 -0.000144 9 H -0.035770 0.005014 -0.000153 -0.000016 0.000003 0.000003 10 H -0.008861 -0.020938 -0.000385 0.000167 0.000046 0.000046 7 8 9 10 1 C -0.023280 0.326568 -0.035770 -0.008861 2 N 0.247740 -0.055813 0.005014 -0.020938 3 C -0.050073 0.005041 -0.000153 -0.000385 4 H 0.007393 -0.000370 -0.000016 0.000167 5 H 0.001350 -0.000145 0.000003 0.000046 6 H 0.001348 -0.000144 0.000003 0.000046 7 H 0.545111 -0.021542 -0.000512 0.029093 8 N -0.021542 6.889750 0.339863 0.238276 9 H -0.000512 0.339863 0.395442 -0.039693 10 H 0.029093 0.238276 -0.039693 0.532570 Mulliken atomic charges: 1 1 C 0.184602 2 N -0.530318 3 C -0.282747 4 H 0.182192 5 H 0.149444 6 H 0.149444 7 H 0.263372 8 N -0.721485 9 H 0.335819 10 H 0.269679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184602 2 N -0.266947 3 C 0.198332 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.115987 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.253513 2 N -0.391696 3 C 0.382280 4 H 0.032923 5 H -0.062417 6 H -0.062434 7 H 0.027266 8 N -0.437255 9 H 0.197949 10 H 0.059871 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253513 2 N -0.364430 3 C 0.290352 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.179435 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1134 Y= 2.4768 Z= -0.0006 Tot= 2.4794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8852 YY= -24.8911 ZZ= -26.6494 XY= 0.9756 XZ= -0.0014 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2567 YY= -1.7492 ZZ= -3.5075 XY= 0.9756 XZ= -0.0014 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1558 YYY= 9.3083 ZZZ= 0.0000 XYY= 1.5482 XXY= -0.7841 XXZ= -0.0025 XZZ= -1.3240 YZZ= 1.0373 YYZ= -0.0023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.8630 YYYY= -59.2200 ZZZZ= -31.8825 XXXY= -5.6644 XXXZ= 0.0155 YYYX= 5.6195 YYYZ= 0.0025 ZZZX= 0.0226 ZZZY= 0.0047 XXYY= -60.2582 XXZZ= -64.9895 YYZZ= -15.8319 XXYZ= 0.0000 YYXZ= 0.0052 ZZXY= -0.5709 N-N= 1.194843058427D+02 E-N=-6.789683323202D+02 KE= 1.874732744294D+02 Exact polarizability: 52.837 -0.406 37.496 -0.004 -0.004 22.106 Approx polarizability: 66.464 -1.810 55.650 -0.004 -0.006 30.674 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278826 0.000371674 0.000000112 2 7 0.001750058 -0.001057494 0.000002202 3 6 -0.001195390 -0.000237700 -0.000001686 4 1 -0.000201134 0.000104053 -0.000000051 5 1 0.000229343 -0.000096777 0.000230884 6 1 0.000231031 -0.000096277 -0.000231564 7 1 0.000004650 -0.000090006 0.000002003 8 7 0.001767186 0.000647830 -0.000001050 9 1 -0.000267638 0.000080633 0.000001293 10 1 -0.000039278 0.000374064 -0.000002141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278826 RMS 0.000708304 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.268266629 A.U. after 9 cycles Convg = 0.6526D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 6.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34646 -14.33664 -10.20978 -10.18711 -0.94099 Alpha occ. eigenvalues -- -0.86317 -0.69212 -0.59152 -0.51580 -0.51029 Alpha occ. eigenvalues -- -0.43444 -0.42163 -0.38719 -0.33453 -0.23161 Alpha occ. eigenvalues -- -0.18624 Alpha virt. eigenvalues -- 0.06482 0.08042 0.10433 0.13644 0.14621 Alpha virt. eigenvalues -- 0.16832 0.17708 0.21609 0.35096 0.38416 Alpha virt. eigenvalues -- 0.53366 0.53841 0.56094 0.61648 0.64743 Alpha virt. eigenvalues -- 0.65127 0.68009 0.73347 0.74687 0.78959 Alpha virt. eigenvalues -- 0.80023 0.85620 0.87649 0.89592 0.90763 Alpha virt. eigenvalues -- 0.93732 0.94501 1.00100 1.16440 1.22020 Alpha virt. eigenvalues -- 1.34175 1.37572 1.43894 1.47801 1.59643 Alpha virt. eigenvalues -- 1.71427 1.83394 1.90661 1.97747 2.00625 Alpha virt. eigenvalues -- 2.08212 2.09917 2.23342 2.27553 2.34011 Alpha virt. eigenvalues -- 2.42803 2.45049 2.48797 2.54751 2.67573 Alpha virt. eigenvalues -- 2.88766 3.00109 3.77128 3.89695 4.16296 Alpha virt. eigenvalues -- 4.30255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191606 0.393029 -0.071510 0.021724 0.002841 0.002838 2 N 0.393029 6.762968 0.331317 -0.037266 -0.046464 -0.046465 3 C -0.071510 0.331317 4.963946 0.360510 0.369716 0.369724 4 H 0.021724 -0.037266 0.360510 0.517402 -0.023902 -0.023909 5 H 0.002841 -0.046464 0.369716 -0.023902 0.606501 -0.047599 6 H 0.002838 -0.046465 0.369724 -0.023909 -0.047599 0.606498 7 H -0.020843 0.244027 -0.052395 0.007722 0.001670 0.001668 8 N 0.342040 -0.056156 0.005131 -0.000420 -0.000139 -0.000139 9 H -0.034505 0.004856 -0.000153 -0.000017 0.000003 0.000003 10 H -0.011364 -0.020979 -0.000372 0.000169 0.000048 0.000048 7 8 9 10 1 C -0.020843 0.342040 -0.034505 -0.011364 2 N 0.244027 -0.056156 0.004856 -0.020979 3 C -0.052395 0.005131 -0.000153 -0.000372 4 H 0.007722 -0.000420 -0.000017 0.000169 5 H 0.001670 -0.000139 0.000003 0.000048 6 H 0.001668 -0.000139 0.000003 0.000048 7 H 0.549466 -0.020669 -0.000521 0.028459 8 N -0.020669 6.864534 0.339321 0.246759 9 H -0.000521 0.339321 0.380109 -0.037353 10 H 0.028459 0.246759 -0.037353 0.516004 Mulliken atomic charges: 1 1 C 0.184145 2 N -0.528866 3 C -0.275913 4 H 0.177986 5 H 0.137324 6 H 0.137331 7 H 0.261417 8 N -0.720263 9 H 0.348258 10 H 0.278582 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184145 2 N -0.267450 3 C 0.176728 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.093423 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.256877 2 N -0.396171 3 C 0.398110 4 H 0.030616 5 H -0.077834 6 H -0.077846 7 H 0.022492 8 N -0.445159 9 H 0.213157 10 H 0.075760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.256877 2 N -0.373680 3 C 0.273046 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.156243 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6215 Y= 2.4726 Z= -0.0006 Tot= 2.5495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8555 YY= -24.8853 ZZ= -26.7146 XY= 1.0171 XZ= -0.0015 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2963 YY= -1.7336 ZZ= -3.5628 XY= 1.0171 XZ= -0.0015 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7564 YYY= 9.3700 ZZZ= -0.0001 XYY= 2.0287 XXY= -0.8424 XXZ= -0.0027 XZZ= -0.9087 YZZ= 1.0029 YYZ= -0.0024 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.2152 YYYY= -59.2262 ZZZZ= -32.1136 XXXY= -5.5363 XXXZ= 0.0151 YYYX= 5.7007 YYYZ= 0.0025 ZZZX= 0.0227 ZZZY= 0.0046 XXYY= -60.0651 XXZZ= -65.4570 YYZZ= -15.8661 XXYZ= -0.0001 YYXZ= 0.0052 ZZXY= -0.4630 N-N= 1.194843058427D+02 E-N=-6.789560817267D+02 KE= 1.874691951148D+02 Exact polarizability: 52.961 -0.463 37.392 -0.004 -0.004 22.253 Approx polarizability: 66.667 -1.794 55.368 -0.004 -0.006 30.847 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002434339 -0.000429047 -0.000000142 2 7 -0.001898331 0.001066797 0.000001664 3 6 0.001489774 0.000385397 -0.000002047 4 1 0.000141024 -0.000113976 0.000000005 5 1 -0.000284567 0.000056022 -0.000257307 6 1 -0.000282687 0.000056453 0.000256674 7 1 -0.000079281 0.000114282 0.000002133 8 7 -0.001972576 -0.000747782 -0.000000567 9 1 0.000348786 -0.000079178 0.000001445 10 1 0.000103518 -0.000308968 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434339 RMS 0.000780078 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.266126182 A.U. after 10 cycles Convg = 0.2825D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34692 -14.34024 -10.20495 -10.18845 -0.94223 Alpha occ. eigenvalues -- -0.86504 -0.68977 -0.59236 -0.51727 -0.51285 Alpha occ. eigenvalues -- -0.43072 -0.42120 -0.38257 -0.33574 -0.23285 Alpha occ. eigenvalues -- -0.18683 Alpha virt. eigenvalues -- 0.06380 0.07507 0.10320 0.13740 0.14577 Alpha virt. eigenvalues -- 0.17381 0.18072 0.21945 0.34995 0.38388 Alpha virt. eigenvalues -- 0.53724 0.54153 0.56318 0.61482 0.64733 Alpha virt. eigenvalues -- 0.65077 0.67965 0.73122 0.74606 0.78872 Alpha virt. eigenvalues -- 0.80148 0.85574 0.88094 0.89544 0.90329 Alpha virt. eigenvalues -- 0.93410 0.95063 1.00252 1.16640 1.21825 Alpha virt. eigenvalues -- 1.33992 1.37570 1.43843 1.47932 1.59561 Alpha virt. eigenvalues -- 1.71172 1.83515 1.90622 1.97819 2.00853 Alpha virt. eigenvalues -- 2.08108 2.09993 2.23594 2.27778 2.33850 Alpha virt. eigenvalues -- 2.42828 2.44913 2.48686 2.54716 2.67537 Alpha virt. eigenvalues -- 2.88673 3.00008 3.76750 3.89693 4.16373 Alpha virt. eigenvalues -- 4.30504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186202 0.395713 -0.069942 0.020330 0.002733 0.002730 2 N 0.395713 6.769062 0.325312 -0.036586 -0.046068 -0.046069 3 C -0.069942 0.325312 4.967113 0.363846 0.370822 0.370829 4 H 0.020330 -0.036586 0.363846 0.502637 -0.023157 -0.023164 5 H 0.002733 -0.046068 0.370822 -0.023157 0.600107 -0.046623 6 H 0.002730 -0.046069 0.370829 -0.023164 -0.046623 0.600112 7 H -0.020640 0.239386 -0.052484 0.007575 0.001616 0.001614 8 N 0.332959 -0.053922 0.005126 -0.000393 -0.000145 -0.000145 9 H -0.034950 0.004953 -0.000148 -0.000017 0.000003 0.000003 10 H -0.009130 -0.022414 -0.000408 0.000170 0.000049 0.000049 7 8 9 10 1 C -0.020640 0.332959 -0.034950 -0.009130 2 N 0.239386 -0.053922 0.004953 -0.022414 3 C -0.052484 0.005126 -0.000148 -0.000408 4 H 0.007575 -0.000393 -0.000017 0.000170 5 H 0.001616 -0.000145 0.000003 0.000049 6 H 0.001614 -0.000145 0.000003 0.000049 7 H 0.561470 -0.022513 -0.000550 0.030314 8 N -0.022513 6.883062 0.340156 0.237065 9 H -0.000550 0.340156 0.384172 -0.039159 10 H 0.030314 0.237065 -0.039159 0.536620 Mulliken atomic charges: 1 1 C 0.193997 2 N -0.529366 3 C -0.280065 4 H 0.188759 5 H 0.140663 6 H 0.140664 7 H 0.254212 8 N -0.721248 9 H 0.345538 10 H 0.266845 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.193997 2 N -0.275154 3 C 0.190022 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.108865 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.253712 2 N -0.384302 3 C 0.390237 4 H 0.038107 5 H -0.072281 6 H -0.072297 7 H 0.013473 8 N -0.433556 9 H 0.208994 10 H 0.057913 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.253712 2 N -0.370829 3 C 0.283766 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.166649 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3693 Y= 2.2942 Z= -0.0006 Tot= 2.3237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8886 YY= -24.9028 ZZ= -26.6930 XY= 0.9883 XZ= -0.0014 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2729 YY= -1.7413 ZZ= -3.5315 XY= 0.9883 XZ= -0.0014 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0261 YYY= 8.8212 ZZZ= -0.0001 XYY= 1.6973 XXY= -1.2594 XXZ= -0.0026 XZZ= -1.0822 YZZ= 0.9392 YYZ= -0.0022 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.1195 YYYY= -59.3346 ZZZZ= -32.0374 XXXY= -5.6425 XXXZ= 0.0154 YYYX= 5.6433 YYYZ= 0.0025 ZZZX= 0.0227 ZZZY= 0.0046 XXYY= -60.1748 XXZZ= -65.3265 YYZZ= -15.8599 XXYZ= -0.0001 YYXZ= 0.0052 ZZXY= -0.5036 N-N= 1.194843058427D+02 E-N=-6.789548714746D+02 KE= 1.874732570838D+02 Exact polarizability: 52.918 -0.385 37.761 -0.004 -0.004 22.196 Approx polarizability: 66.564 -1.718 56.230 -0.004 -0.006 30.781 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330746 0.000582976 -0.000000123 2 7 -0.000019802 -0.000367023 0.000002216 3 6 0.000091875 -0.000153425 -0.000001925 4 1 -0.000120935 0.000113464 -0.000000046 5 1 -0.000031394 -0.000090239 -0.000122301 6 1 -0.000029614 -0.000089684 0.000121739 7 1 0.000151788 0.000439396 0.000001787 8 7 -0.000410352 -0.000542956 -0.000000442 9 1 0.000064922 -0.000270962 0.000001307 10 1 -0.000027234 0.000378453 -0.000002213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582976 RMS 0.000230404 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.269805645 A.U. after 10 cycles Convg = 0.2710D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34559 -14.33955 -10.20532 -10.18835 -0.94132 Alpha occ. eigenvalues -- -0.86433 -0.68967 -0.59123 -0.51600 -0.51240 Alpha occ. eigenvalues -- -0.43034 -0.42091 -0.38360 -0.33538 -0.23186 Alpha occ. eigenvalues -- -0.18835 Alpha virt. eigenvalues -- 0.06325 0.07971 0.10637 0.13555 0.14868 Alpha virt. eigenvalues -- 0.17535 0.17750 0.21911 0.34874 0.38238 Alpha virt. eigenvalues -- 0.53761 0.53976 0.56350 0.61506 0.64478 Alpha virt. eigenvalues -- 0.65010 0.67948 0.73163 0.74640 0.78939 Alpha virt. eigenvalues -- 0.80236 0.85709 0.88196 0.89730 0.90242 Alpha virt. eigenvalues -- 0.93606 0.94850 1.00425 1.16588 1.21825 Alpha virt. eigenvalues -- 1.33967 1.37600 1.43855 1.47968 1.59598 Alpha virt. eigenvalues -- 1.71223 1.83523 1.90709 1.97801 2.00860 Alpha virt. eigenvalues -- 2.08150 2.09987 2.23570 2.27778 2.33849 Alpha virt. eigenvalues -- 2.42849 2.45016 2.48708 2.54761 2.67576 Alpha virt. eigenvalues -- 2.88681 3.00059 3.76820 3.89803 4.16334 Alpha virt. eigenvalues -- 4.30488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200016 0.402602 -0.069571 0.020730 0.002677 0.002674 2 N 0.402602 6.749837 0.326561 -0.037772 -0.045388 -0.045389 3 C -0.069571 0.326561 4.961487 0.360953 0.372279 0.372287 4 H 0.020730 -0.037772 0.360953 0.526020 -0.024291 -0.024298 5 H 0.002677 -0.045388 0.372279 -0.024291 0.592420 -0.045160 6 H 0.002674 -0.045389 0.372287 -0.024298 -0.045160 0.592418 7 H -0.023419 0.252034 -0.049991 0.007531 0.001399 0.001397 8 N 0.335846 -0.057969 0.005047 -0.000396 -0.000138 -0.000138 9 H -0.035328 0.004919 -0.000158 -0.000016 0.000003 0.000003 10 H -0.011092 -0.019580 -0.000351 0.000166 0.000045 0.000045 7 8 9 10 1 C -0.023419 0.335846 -0.035328 -0.011092 2 N 0.252034 -0.057969 0.004919 -0.019580 3 C -0.049991 0.005047 -0.000158 -0.000351 4 H 0.007531 -0.000396 -0.000016 0.000166 5 H 0.001399 -0.000138 0.000003 0.000045 6 H 0.001397 -0.000138 0.000003 0.000045 7 H 0.533581 -0.019776 -0.000485 0.027309 8 N -0.019776 6.871066 0.339113 0.247885 9 H -0.000485 0.339113 0.391236 -0.037878 10 H 0.027309 0.247885 -0.037878 0.512080 Mulliken atomic charges: 1 1 C 0.174865 2 N -0.529854 3 C -0.278541 4 H 0.171374 5 H 0.146154 6 H 0.146160 7 H 0.270420 8 N -0.720540 9 H 0.338591 10 H 0.281370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.174865 2 N -0.259434 3 C 0.185147 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.100579 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.256768 2 N -0.403595 3 C 0.390144 4 H 0.025343 5 H -0.067861 6 H -0.067874 7 H 0.036131 8 N -0.448998 9 H 0.202180 10 H 0.077762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.256768 2 N -0.367464 3 C 0.279752 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.169056 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.1955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3651 Y= 2.6538 Z= -0.0006 Tot= 2.6788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8493 YY= -24.8758 ZZ= -26.6704 XY= 1.0029 XZ= -0.0015 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2826 YY= -1.7440 ZZ= -3.5386 XY= 1.0029 XZ= -0.0015 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.8818 YYY= 9.8520 ZZZ= -0.0001 XYY= 1.8794 XXY= -0.3673 XXZ= -0.0026 XZZ= -1.1522 YZZ= 1.1004 YYZ= -0.0024 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.9193 YYYY= -59.1256 ZZZZ= -31.9562 XXXY= -5.5677 XXXZ= 0.0152 YYYX= 5.6730 YYYZ= 0.0024 ZZZX= 0.0226 ZZZY= 0.0046 XXYY= -60.1490 XXZZ= -65.1144 YYZZ= -15.8387 XXYZ= 0.0000 YYXZ= 0.0052 ZZXY= -0.5317 N-N= 1.194843058427D+02 E-N=-6.789694106324D+02 KE= 1.874691380341D+02 Exact polarizability: 52.862 -0.489 37.133 -0.004 -0.004 22.161 Approx polarizability: 66.538 -1.891 54.813 -0.004 -0.006 30.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171927 -0.000614970 0.000000078 2 7 -0.000108390 0.000334258 0.000001664 3 6 0.000182218 0.000315336 -0.000001815 4 1 0.000053606 -0.000141410 0.000000004 5 1 -0.000001429 0.000046541 0.000105429 6 1 0.000000346 0.000046920 -0.000106175 7 1 -0.000217709 -0.000378550 0.000002342 8 7 0.000194377 0.000412757 -0.000001171 9 1 -0.000007696 0.000276888 0.000001432 10 1 0.000076604 -0.000297770 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614970 RMS 0.000206851 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.267939119 A.U. after 9 cycles Convg = 0.2411D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 7.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34625 -14.33989 -10.20513 -10.18838 -0.94176 Alpha occ. eigenvalues -- -0.86468 -0.68971 -0.59179 -0.51663 -0.51262 Alpha occ. eigenvalues -- -0.43054 -0.42104 -0.38308 -0.33555 -0.23235 Alpha occ. eigenvalues -- -0.18757 Alpha virt. eigenvalues -- 0.06353 0.07748 0.10479 0.13647 0.14707 Alpha virt. eigenvalues -- 0.17464 0.17917 0.21925 0.34935 0.38313 Alpha virt. eigenvalues -- 0.53743 0.54062 0.56337 0.61496 0.64601 Alpha virt. eigenvalues -- 0.65049 0.67956 0.73143 0.74623 0.78903 Alpha virt. eigenvalues -- 0.80195 0.85646 0.88143 0.89637 0.90288 Alpha virt. eigenvalues -- 0.93513 0.94949 1.00339 1.16615 1.21826 Alpha virt. eigenvalues -- 1.33980 1.37586 1.43850 1.47951 1.59580 Alpha virt. eigenvalues -- 1.71198 1.83520 1.90666 1.97811 2.00857 Alpha virt. eigenvalues -- 2.08130 2.09991 2.23582 2.27778 2.33850 Alpha virt. eigenvalues -- 2.42839 2.44965 2.48698 2.54739 2.67557 Alpha virt. eigenvalues -- 2.88678 3.00034 3.76786 3.89748 4.16355 Alpha virt. eigenvalues -- 4.30497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193265 0.399128 -0.069754 0.020534 0.002693 0.002715 2 N 0.399128 6.759310 0.325932 -0.037180 -0.045089 -0.046372 3 C -0.069754 0.325932 4.964327 0.362500 0.373823 0.369139 4 H 0.020534 -0.037180 0.362500 0.514188 -0.023054 -0.024405 5 H 0.002693 -0.045089 0.373823 -0.023054 0.585023 -0.045886 6 H 0.002715 -0.046372 0.369139 -0.024405 -0.045886 0.607711 7 H -0.022059 0.245916 -0.051221 0.007553 0.001485 0.001524 8 N 0.334367 -0.055973 0.005085 -0.000395 -0.000141 -0.000143 9 H -0.035140 0.004935 -0.000153 -0.000016 0.000003 0.000003 10 H -0.010130 -0.020963 -0.000379 0.000168 0.000046 0.000048 7 8 9 10 1 C -0.022059 0.334367 -0.035140 -0.010130 2 N 0.245916 -0.055973 0.004935 -0.020963 3 C -0.051221 0.005085 -0.000153 -0.000379 4 H 0.007553 -0.000395 -0.000016 0.000168 5 H 0.001485 -0.000141 0.000003 0.000046 6 H 0.001524 -0.000143 0.000003 0.000048 7 H 0.547263 -0.021110 -0.000517 0.028770 8 N -0.021110 6.876972 0.339643 0.242630 9 H -0.000517 0.339643 0.387686 -0.038513 10 H 0.028770 0.242630 -0.038513 0.524159 Mulliken atomic charges: 1 1 C 0.184380 2 N -0.529644 3 C -0.279299 4 H 0.180108 5 H 0.151097 6 H 0.135666 7 H 0.262395 8 N -0.720936 9 H 0.342070 10 H 0.274163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184380 2 N -0.267250 3 C 0.187572 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.104703 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.255379 2 N -0.394118 3 C 0.390213 4 H 0.031760 5 H -0.063305 6 H -0.076933 7 H 0.024918 8 N -0.441414 9 H 0.205581 10 H 0.067920 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.255379 2 N -0.369201 3 C 0.281735 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.167913 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3675 Y= 2.4747 Z= -0.1071 Tot= 2.5042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8691 YY= -24.8876 ZZ= -26.6820 XY= 0.9967 XZ= 0.0847 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2771 YY= -1.7414 ZZ= -3.5358 XY= 0.9967 XZ= 0.0847 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9576 YYY= 9.3398 ZZZ= -0.1796 XYY= 1.7890 XXY= -0.8130 XXZ= -0.3875 XZZ= -1.1162 YZZ= 1.0201 YYZ= -0.0675 XYZ= 0.0398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.0229 YYYY= -59.2200 ZZZZ= -31.9983 XXXY= -5.5996 XXXZ= 0.6950 YYYX= 5.6619 YYYZ= 0.0259 ZZZX= 0.2582 ZZZY= -0.0021 XXYY= -60.1580 XXZZ= -65.2227 YYZZ= -15.8487 XXYZ= -0.0703 YYXZ= 0.0463 ZZXY= -0.5168 N-N= 1.194843058427D+02 E-N=-6.789623435673D+02 KE= 1.874712107813D+02 Exact polarizability: 52.886 -0.437 37.439 -0.077 0.014 22.179 Approx polarizability: 66.543 -1.805 55.497 -0.075 0.036 30.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077563 -0.000027652 0.000310202 2 7 -0.000067742 0.000013140 0.000762244 3 6 0.000146287 0.000068986 -0.000636891 4 1 -0.000032627 -0.000002281 -0.000136428 5 1 0.000106120 -0.000164236 0.000191601 6 1 -0.000144015 0.000122258 0.000225471 7 1 -0.000036608 0.000006689 -0.000589967 8 7 -0.000098852 -0.000043771 0.001109309 9 1 0.000025960 0.000006035 -0.000581938 10 1 0.000023913 0.000020833 -0.000653601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109309 RMS 0.000349332 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4843058427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.4843058427 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= 4192145. SCF Done: E(RB+HF-LYP) = -189.267938207 A.U. after 9 cycles Convg = 0.2613D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. 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= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 37.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34625 -14.33989 -10.20513 -10.18838 -0.94176 Alpha occ. eigenvalues -- -0.86468 -0.68971 -0.59179 -0.51663 -0.51262 Alpha occ. eigenvalues -- -0.43053 -0.42104 -0.38308 -0.33555 -0.23235 Alpha occ. eigenvalues -- -0.18757 Alpha virt. eigenvalues -- 0.06353 0.07748 0.10478 0.13647 0.14707 Alpha virt. eigenvalues -- 0.17464 0.17917 0.21925 0.34935 0.38313 Alpha virt. eigenvalues -- 0.53743 0.54062 0.56337 0.61496 0.64602 Alpha virt. eigenvalues -- 0.65049 0.67956 0.73143 0.74623 0.78903 Alpha virt. eigenvalues -- 0.80195 0.85646 0.88143 0.89637 0.90287 Alpha virt. eigenvalues -- 0.93512 0.94949 1.00339 1.16615 1.21826 Alpha virt. eigenvalues -- 1.33980 1.37586 1.43850 1.47951 1.59580 Alpha virt. eigenvalues -- 1.71198 1.83520 1.90666 1.97811 2.00857 Alpha virt. eigenvalues -- 2.08130 2.09991 2.23582 2.27779 2.33850 Alpha virt. eigenvalues -- 2.42839 2.44965 2.48698 2.54739 2.67557 Alpha virt. eigenvalues -- 2.88678 3.00034 3.76786 3.89748 4.16355 Alpha virt. eigenvalues -- 4.30497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193262 0.399128 -0.069753 0.020534 0.002717 0.002690 2 N 0.399128 6.759317 0.325930 -0.037180 -0.046371 -0.045090 3 C -0.069753 0.325930 4.964329 0.362500 0.369132 0.373831 4 H 0.020534 -0.037180 0.362500 0.514184 -0.024398 -0.023061 5 H 0.002717 -0.046371 0.369132 -0.024398 0.607706 -0.045885 6 H 0.002690 -0.045090 0.373831 -0.023061 -0.045885 0.585021 7 H -0.022059 0.245913 -0.051221 0.007553 0.001526 0.001483 8 N 0.334364 -0.055972 0.005085 -0.000395 -0.000143 -0.000140 9 H -0.035141 0.004935 -0.000153 -0.000016 0.000003 0.000003 10 H -0.010129 -0.020964 -0.000379 0.000168 0.000048 0.000046 7 8 9 10 1 C -0.022059 0.334364 -0.035141 -0.010129 2 N 0.245913 -0.055972 0.004935 -0.020964 3 C -0.051221 0.005085 -0.000153 -0.000379 4 H 0.007553 -0.000395 -0.000016 0.000168 5 H 0.001526 -0.000143 0.000003 0.000048 6 H 0.001483 -0.000140 0.000003 0.000046 7 H 0.547271 -0.021110 -0.000517 0.028771 8 N -0.021110 6.876977 0.339643 0.242627 9 H -0.000517 0.339643 0.387687 -0.038514 10 H 0.028771 0.242627 -0.038514 0.524166 Mulliken atomic charges: 1 1 C 0.184385 2 N -0.529646 3 C -0.279300 4 H 0.180111 5 H 0.135665 6 H 0.151102 7 H 0.262390 8 N -0.720936 9 H 0.342070 10 H 0.274160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184385 2 N -0.267256 3 C 0.187578 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.104707 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.255378 2 N -0.394112 3 C 0.390209 4 H 0.031763 5 H -0.076916 6 H -0.063317 7 H 0.024911 8 N -0.441410 9 H 0.205580 10 H 0.067914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.255378 2 N -0.369201 3 C 0.281739 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.167915 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 336.2277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3675 Y= 2.4747 Z= 0.1059 Tot= 2.5041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8692 YY= -24.8877 ZZ= -26.6819 XY= 0.9966 XZ= -0.0876 YZ= -0.0091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2771 YY= -1.7414 ZZ= -3.5357 XY= 0.9966 XZ= -0.0876 YZ= -0.0091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9575 YYY= 9.3396 ZZZ= 0.1795 XYY= 1.7889 XXY= -0.8131 XXZ= 0.3823 XZZ= -1.1164 YZZ= 1.0201 YYZ= 0.0628 XYZ= -0.0399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -290.0238 YYYY= -59.2201 ZZZZ= -31.9979 XXXY= -5.5997 XXXZ= -0.6644 YYYX= 5.6619 YYYZ= -0.0210 ZZZX= -0.2130 ZZZY= 0.0114 XXYY= -60.1580 XXZZ= -65.2224 YYZZ= -15.8486 XXYZ= 0.0702 YYXZ= -0.0359 ZZXY= -0.5169 N-N= 1.194843058427D+02 E-N=-6.789623443360D+02 KE= 1.874712125779D+02 Exact polarizability: 52.886 -0.437 37.439 0.069 -0.022 22.179 Approx polarizability: 66.544 -1.805 55.498 0.068 -0.048 30.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077230 -0.000027419 -0.000310224 2 7 -0.000067459 0.000012283 -0.000758384 3 6 0.000145899 0.000069051 0.000633149 4 1 -0.000032643 -0.000002178 0.000136387 5 1 -0.000145784 0.000121674 -0.000226031 6 1 0.000107905 -0.000163887 -0.000192341 7 1 -0.000036318 0.000007265 0.000594101 8 7 -0.000098899 -0.000044286 -0.001110938 9 1 0.000026042 0.000006174 0.000584679 10 1 0.000024027 0.000021322 0.000649602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110938 RMS 0.000349184 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.2109708616D-04 Isotropic polarizability= 37.50 Bohr**3. 1 2 3 1 0.528900D+02 2 -0.436695D+00 0.374420D+02 3 -0.383787D-02 -0.389874D-02 0.221788D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 9.8902116026D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 2.2680957228D-03 Max difference in off-diagonal hyperpolarizabilities= 2.1515933616D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.328962D+02 K= 2 block: 1 2 1 0.150277D+02 2 0.274655D+02 0.165971D+03 K= 3 block: 1 2 3 1 -0.955081D-02 2 -0.873534D-02 -0.478582D-01 3 -0.387368D+02 0.941702D+01 0.204559D-01 Full mass-weighted force constant matrix: Low frequencies --- -9.9810 -0.0010 -0.0007 0.0002 10.4769 20.3977 Low frequencies --- 136.0454 229.9943 337.3783 Diagonal vibrational polarizability: 6.9769051 1.4350696 64.1352527 Diagonal vibrational hyperpolarizability: 22.3463990 -13.5031530 -0.1266734 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 136.0368 229.9914 337.3764 Red. masses -- 1.6318 2.0976 2.5490 Frc consts -- 0.0178 0.0654 0.1709 IR Inten -- 0.0038 26.6083 9.2058 Raman Activ -- 0.8240 5.2010 0.8704 Depolar (P) -- 0.7500 0.7500 0.5969 Depolar (U) -- 0.8571 0.8571 0.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.21 -0.08 0.17 0.00 2 7 0.00 0.00 0.19 0.00 0.00 0.13 -0.05 0.21 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.11 0.05 -0.15 0.00 4 1 0.00 0.00 0.37 0.00 0.00 -0.60 0.42 -0.15 0.00 5 1 0.26 -0.39 -0.40 0.08 0.41 0.01 -0.07 -0.33 0.00 6 1 -0.26 0.39 -0.40 -0.08 -0.41 0.01 -0.07 -0.33 0.00 7 1 0.00 0.00 0.17 0.00 0.00 -0.16 -0.17 0.22 0.00 8 7 0.00 0.00 -0.08 0.00 0.00 -0.14 0.05 -0.14 0.00 9 1 0.00 0.00 -0.12 0.00 0.00 -0.02 -0.13 -0.41 0.00 10 1 0.00 0.00 0.04 0.00 0.00 -0.42 0.39 -0.19 0.00 4 5 6 A A A Frequencies -- 351.5705 579.8251 619.5107 Red. masses -- 1.2087 3.0727 1.0282 Frc consts -- 0.0880 0.6087 0.2325 IR Inten -- 207.9260 10.4554 47.9170 Raman Activ -- 2.3897 6.0842 0.1729 Depolar (P) -- 0.7500 0.2862 0.7500 Depolar (U) -- 0.8571 0.4450 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.13 -0.12 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.10 0.10 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.01 0.25 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 -0.03 5 1 -0.02 0.01 0.02 0.16 -0.15 -0.01 0.03 0.03 0.00 6 1 0.02 -0.01 0.02 0.16 -0.15 0.01 -0.03 -0.03 0.00 7 1 0.00 0.00 -0.05 0.28 0.07 0.00 0.00 0.00 -0.76 8 7 0.00 0.00 -0.12 -0.24 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.76 -0.07 0.26 0.00 0.00 0.00 -0.43 10 1 0.00 0.00 0.64 -0.57 0.05 0.00 0.00 0.00 0.48 7 8 9 A A A Frequencies -- 733.7834 971.7603 1125.3798 Red. masses -- 1.4784 1.9779 1.3185 Frc consts -- 0.4690 1.1005 0.9838 IR Inten -- 34.7084 2.3930 0.0835 Raman Activ -- 5.6292 3.8857 10.0115 Depolar (P) -- 0.7500 0.6367 0.7482 Depolar (U) -- 0.8571 0.7780 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.06 0.13 0.00 0.01 0.06 0.00 2 7 0.00 0.00 -0.10 -0.04 -0.13 0.00 0.02 0.06 0.00 3 6 0.00 0.00 -0.01 0.19 -0.02 0.00 0.02 -0.10 0.00 4 1 0.00 0.00 0.02 -0.29 -0.01 0.00 -0.50 -0.08 0.00 5 1 -0.02 -0.03 -0.02 0.33 0.27 0.03 0.16 0.24 0.05 6 1 0.02 0.03 -0.02 0.33 0.27 -0.03 0.16 0.24 -0.05 7 1 0.00 0.00 0.58 -0.24 -0.10 0.00 -0.33 0.13 0.00 8 7 0.00 0.00 -0.06 -0.08 0.04 0.00 0.01 -0.09 0.00 9 1 0.00 0.00 -0.59 -0.36 -0.37 0.00 0.29 0.31 0.00 10 1 0.00 0.00 0.53 0.38 -0.03 0.00 -0.49 -0.01 0.00 10 11 12 A A A Frequencies -- 1163.8404 1207.3330 1285.0052 Red. masses -- 1.2814 2.4690 3.8530 Frc consts -- 1.0226 2.1204 3.7485 IR Inten -- 0.9976 33.9476 23.5429 Raman Activ -- 3.3879 8.6500 4.9540 Depolar (P) -- 0.7500 0.6958 0.7288 Depolar (U) -- 0.8571 0.8206 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.02 0.00 0.18 0.34 0.00 2 7 0.00 0.00 -0.07 0.24 0.07 0.00 0.07 -0.17 0.00 3 6 0.00 0.00 0.14 -0.15 -0.14 0.00 -0.07 0.09 0.00 4 1 0.00 0.00 -0.27 -0.50 -0.13 0.00 0.43 0.08 0.00 5 1 0.63 0.10 -0.20 -0.03 0.10 0.04 -0.12 -0.22 -0.09 6 1 -0.63 -0.10 -0.20 -0.03 0.10 -0.04 -0.12 -0.22 0.09 7 1 0.00 0.00 0.01 0.52 0.03 0.00 0.22 -0.15 0.00 8 7 0.00 0.00 0.00 -0.12 0.05 0.00 -0.15 -0.16 0.00 9 1 0.00 0.00 0.03 -0.38 -0.32 0.00 -0.05 0.00 0.00 10 1 0.00 0.00 -0.01 0.26 -0.01 0.00 -0.58 -0.06 0.00 13 14 15 A A A Frequencies -- 1388.3987 1474.2523 1520.0625 Red. masses -- 2.0053 1.2144 1.0449 Frc consts -- 2.2775 1.5551 1.4225 IR Inten -- 136.0519 4.2555 5.2839 Raman Activ -- 2.8997 13.2863 21.9845 Depolar (P) -- 0.7175 0.7009 0.7500 Depolar (U) -- 0.8355 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.10 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 2 7 -0.02 0.07 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.05 0.05 0.00 -0.11 -0.04 0.00 0.00 0.00 -0.06 4 1 -0.25 0.05 0.00 0.65 -0.05 0.00 0.00 0.00 0.73 5 1 -0.22 -0.17 0.05 0.29 0.37 -0.06 0.17 0.45 0.05 6 1 -0.22 -0.17 -0.05 0.29 0.37 0.06 -0.17 -0.45 0.05 7 1 -0.71 0.16 0.00 -0.30 0.06 0.00 0.00 0.00 0.01 8 7 -0.11 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 1 -0.30 -0.27 0.00 -0.09 -0.09 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1527.5001 1588.3902 1679.8315 Red. masses -- 1.1892 1.8117 1.1688 Frc consts -- 1.6349 2.6931 1.9432 IR Inten -- 44.3464 75.6373 47.3958 Raman Activ -- 13.5638 23.3141 18.0538 Depolar (P) -- 0.6272 0.6714 0.6091 Depolar (U) -- 0.7709 0.8034 0.7571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.15 0.02 0.00 -0.03 -0.01 0.00 2 7 -0.07 0.01 0.00 0.19 -0.08 0.00 -0.01 0.00 0.00 3 6 0.06 -0.06 0.00 0.00 0.02 0.00 0.01 0.00 0.00 4 1 0.18 -0.05 0.00 0.20 0.03 0.00 -0.03 0.00 0.00 5 1 -0.37 0.36 0.40 -0.40 0.05 0.23 0.00 -0.01 0.00 6 1 -0.36 0.36 -0.40 -0.40 0.05 -0.23 0.00 -0.01 0.00 7 1 0.33 -0.06 0.00 -0.68 0.07 0.00 0.06 0.00 0.00 8 7 -0.01 -0.01 0.00 0.03 0.02 0.00 0.10 0.04 0.00 9 1 -0.01 -0.01 0.00 0.03 0.03 0.00 -0.35 -0.60 0.00 10 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.69 0.14 0.00 19 20 21 A A A Frequencies -- 3029.4945 3075.4273 3169.9698 Red. masses -- 1.0380 1.1053 1.0969 Frc consts -- 5.6128 6.1593 6.4945 IR Inten -- 81.3518 51.2721 6.5585 Raman Activ -- 162.2823 101.7330 50.4385 Depolar (P) -- 0.0621 0.7500 0.5963 Depolar (U) -- 0.1169 0.8571 0.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.01 0.00 0.00 0.00 0.09 0.01 -0.09 0.00 4 1 0.00 0.29 0.00 0.00 0.00 0.02 0.01 0.96 0.00 5 1 0.31 -0.22 0.56 -0.33 0.25 -0.57 -0.08 0.05 -0.16 6 1 0.31 -0.22 -0.56 0.33 -0.25 -0.57 -0.08 0.05 0.16 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3324.9604 3360.4224 3684.2199 Red. masses -- 1.0706 1.0598 1.0837 Frc consts -- 6.9735 7.0510 8.6668 IR Inten -- 58.7692 43.4486 46.9551 Raman Activ -- 211.8498 245.6530 86.6855 Depolar (P) -- 0.2446 0.2901 0.4589 Depolar (U) -- 0.3930 0.4498 0.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.98 0.00 0.03 0.06 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.02 0.06 0.00 -0.06 0.05 0.00 9 1 0.00 0.00 0.00 -0.12 0.11 0.00 0.81 -0.56 0.00 10 1 -0.03 -0.06 0.00 -0.14 -0.97 0.00 -0.03 -0.13 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 58.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 41.44317 421.70229 451.73622 X 0.99994 0.01118 0.00014 Y -0.01118 0.99994 0.00029 Z -0.00014 -0.00029 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.08994 0.20539 0.19174 Rotational constants (GHZ): 43.54737 4.27966 3.99512 Zero-point vibrational energy 224684.7 (Joules/Mol) 53.70092 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.73 330.91 485.41 505.83 834.24 (Kelvin) 891.34 1055.75 1398.14 1619.17 1674.50 1737.08 1848.83 1997.59 2121.12 2187.03 2197.73 2285.34 2416.90 4358.76 4424.85 4560.87 4783.87 4834.89 5300.76 Zero-point correction= 0.085578 (Hartree/Particle) Thermal correction to Energy= 0.090888 Thermal correction to Enthalpy= 0.091833 Thermal correction to Gibbs Free Energy= 0.058422 Sum of electronic and zero-point Energies= -189.182321 Sum of electronic and thermal Energies= -189.177011 Sum of electronic and thermal Enthalpies= -189.176066 Sum of electronic and thermal Free Energies= -189.209477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.033 17.357 70.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.097 Rotational 0.889 2.981 23.583 Vibrational 55.256 11.395 8.638 Vibration 1 0.614 1.917 2.859 Vibration 2 0.652 1.795 1.879 Vibration 3 0.718 1.601 1.225 Vibration 4 0.728 1.572 1.159 Vibration 5 0.936 1.075 0.486 Vibration 6 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.134194D-26 -26.872268 -61.875684 Total V=0 0.309555D+13 12.490737 28.760985 Vib (Bot) 0.242672D-38 -38.614980 -88.914276 Vib (Bot) 1 0.149629D+01 0.175015 0.402987 Vib (Bot) 2 0.856376D+00 -0.067336 -0.155046 Vib (Bot) 3 0.551290D+00 -0.258620 -0.595495 Vib (Bot) 4 0.524251D+00 -0.280461 -0.645784 Vib (Bot) 5 0.262853D+00 -0.580287 -1.336160 Vib (Bot) 6 0.236180D+00 -0.626756 -1.443160 Vib (V=0) 0.559791D+01 0.748026 1.722393 Vib (V=0) 1 0.207762D+01 0.317565 0.731221 Vib (V=0) 2 0.149166D+01 0.173668 0.399886 Vib (V=0) 3 0.124426D+01 0.094910 0.218539 Vib (V=0) 4 0.122446D+01 0.087944 0.202498 Vib (V=0) 5 0.106488D+01 0.027302 0.062864 Vib (V=0) 6 0.105297D+01 0.022418 0.051619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173857D+08 7.240193 16.671161 Rotational 0.318067D+05 4.502518 10.367432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075434 -0.000030211 -0.000000016 2 7 0.000057522 0.000034526 0.000001932 3 6 -0.000059084 -0.000145211 -0.000001868 4 1 0.000023468 0.000022041 -0.000000023 5 1 -0.000002249 0.000028808 -0.000007643 6 1 -0.000003315 0.000027312 0.000006988 7 1 0.000032612 0.000017583 0.000002069 8 7 0.000047177 0.000098830 -0.000000813 9 1 -0.000016063 -0.000021470 0.000001370 10 1 -0.000004633 -0.000032208 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145211 RMS 0.000042260 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) -0.000030( 11) 0.000000( 21) 2 N 0.000058( 2) 0.000035( 12) 0.000002( 22) 3 C -0.000059( 3) -0.000145( 13) -0.000002( 23) 4 H 0.000023( 4) 0.000022( 14) 0.000000( 24) 5 H -0.000002( 5) 0.000029( 15) -0.000008( 25) 6 H -0.000003( 6) 0.000027( 16) 0.000007( 26) 7 H 0.000033( 7) 0.000018( 17) 0.000002( 27) 8 N 0.000047( 8) 0.000099( 18) -0.000001( 28) 9 H -0.000016( 9) -0.000021( 19) 0.000001( 29) 10 H -0.000005( 10) -0.000032( 20) -0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000145211 RMS 0.000042260 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 --- 0.00124 0.00570 0.01129 0.01423 0.01695 Eigenvalues --- 0.03369 0.06453 0.08401 0.08411 0.10010 Eigenvalues --- 0.10696 0.12908 0.13617 0.16050 0.22668 Eigenvalues --- 0.36673 0.44753 0.58356 0.74682 0.77924 Eigenvalues --- 0.92865 0.98448 1.11019 1.19355 Angle between quadratic step and forces= 59.61 degrees. Linear search not attempted -- first point. TrRot= -0.000013 -0.000030 0.000007 -0.000004 -0.000005 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.52218 -0.00008 0.00000 -0.00005 -0.00006 -1.52224 Y1 0.08697 -0.00003 0.00000 -0.00003 -0.00005 0.08692 Z1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X2 1.00870 0.00006 0.00000 0.00008 0.00007 1.00877 Y2 0.04493 0.00003 0.00000 -0.00004 -0.00008 0.04485 Z2 -0.00017 0.00000 0.00000 0.00016 0.00018 0.00000 X3 2.52002 -0.00006 0.00000 -0.00012 -0.00011 2.51991 Y3 2.33498 -0.00015 0.00000 -0.00028 -0.00033 2.33466 Z3 0.00059 0.00000 0.00000 -0.00004 -0.00002 0.00057 X4 1.21255 0.00002 0.00000 0.00027 0.00029 1.21284 Y4 3.92884 0.00002 0.00000 0.00007 0.00003 3.92887 Z4 0.00092 0.00000 0.00000 0.00010 0.00011 0.00103 X5 3.73000 0.00000 0.00000 -0.00030 -0.00028 3.72972 Y5 2.45018 0.00003 0.00000 0.00024 0.00018 2.45036 Z5 -1.68159 -0.00001 0.00000 -0.00019 -0.00016 -1.68175 X6 3.72974 0.00000 0.00000 0.00006 0.00006 3.72980 Y6 2.44930 0.00003 0.00000 0.00023 0.00017 2.44947 Z6 1.68303 0.00001 0.00000 -0.00016 -0.00013 1.68290 X7 2.02129 0.00003 0.00000 0.00046 0.00044 2.02173 Y7 -1.61222 0.00002 0.00000 0.00019 0.00014 -1.61207 Z7 -0.00079 0.00000 0.00000 0.00030 0.00032 -0.00046 X8 -2.53799 0.00005 0.00000 -0.00001 -0.00004 -2.53803 Y8 -2.24639 0.00010 0.00000 0.00011 0.00010 -2.24629 Z8 -0.00044 0.00000 0.00000 -0.00007 -0.00008 -0.00052 X9 -4.43298 -0.00002 0.00000 -0.00005 -0.00008 -4.43306 Y9 -2.42818 -0.00002 0.00000 -0.00006 -0.00005 -2.42823 Z9 -0.00045 0.00000 0.00000 -0.00005 -0.00007 -0.00052 X10 -1.54262 0.00000 0.00000 -0.00024 -0.00028 -1.54290 Y10 -3.90940 -0.00003 0.00000 -0.00010 -0.00012 -3.90952 Z10 -0.00084 0.00000 0.00000 -0.00015 -0.00015 -0.00099 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-5.636581D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 04:55:48 2010.