Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379274/Gau-20470.inp" -scrdir="/scratch/webmo-13362/379274/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20471. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C5H6N2 4-dimethylaminopyridine Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 C 2 B12 3 A11 4 D10 0 H 13 B13 2 A12 3 D11 0 H 13 B14 2 A13 3 D12 0 H 13 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.45798 B2 1.40587 B3 1.35233 B4 1.33928 B5 1.26629 B6 1.26629 B7 1.35233 B8 1.10236 B9 1.10379 B10 1.10379 B11 1.10236 B12 1.45798 B13 1.11372 B14 1.11405 B15 1.11507 B16 1.11372 B17 1.11507 B18 1.11405 A1 115.52025 A2 123.5629 A3 121.3553 A4 124.01872 A5 116.2979 A6 112.85267 A7 122.00374 A8 115.3888 A9 115.3888 A10 116.53032 A11 115.52025 A12 112.19611 A13 110.85554 A14 110.84627 A15 112.19611 A16 110.84627 A17 110.85554 D1 23.74191 D2 -178.89354 D3 -2.71575 D4 2.26978 D5 2.74247 D6 -178.78497 D7 -178.36839 D8 178.36839 D9 -178.96506 D10 158.06737 D11 64.58474 D12 -179.37049 D13 -59.5728 D14 -64.58474 D15 59.5728 D16 179.37049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.458 estimate D2E/DX2 ! ! R2 R(1,17) 1.1137 estimate D2E/DX2 ! ! R3 R(1,18) 1.1151 estimate D2E/DX2 ! ! R4 R(1,19) 1.114 estimate D2E/DX2 ! ! R5 R(2,3) 1.4059 estimate D2E/DX2 ! ! R6 R(2,13) 1.458 estimate D2E/DX2 ! ! R7 R(3,4) 1.3523 estimate D2E/DX2 ! ! R8 R(3,8) 1.3523 estimate D2E/DX2 ! ! R9 R(4,5) 1.3393 estimate D2E/DX2 ! ! R10 R(4,12) 1.1024 estimate D2E/DX2 ! ! R11 R(5,6) 1.2663 estimate D2E/DX2 ! ! R12 R(5,11) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.2663 estimate D2E/DX2 ! ! R14 R(7,8) 1.3393 estimate D2E/DX2 ! ! R15 R(7,10) 1.1038 estimate D2E/DX2 ! ! R16 R(8,9) 1.1024 estimate D2E/DX2 ! ! R17 R(13,14) 1.1137 estimate D2E/DX2 ! ! R18 R(13,15) 1.114 estimate D2E/DX2 ! ! R19 R(13,16) 1.1151 estimate D2E/DX2 ! ! A1 A(2,1,17) 112.1961 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.8463 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.8555 estimate D2E/DX2 ! ! A4 A(17,1,18) 110.5727 estimate D2E/DX2 ! ! A5 A(17,1,19) 104.2059 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.896 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5202 estimate D2E/DX2 ! ! A8 A(1,2,13) 112.5459 estimate D2E/DX2 ! ! A9 A(3,2,13) 115.5202 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.5629 estimate D2E/DX2 ! ! A11 A(2,3,8) 123.5629 estimate D2E/DX2 ! ! A12 A(4,3,8) 112.8527 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.3553 estimate D2E/DX2 ! ! A14 A(3,4,12) 122.0037 estimate D2E/DX2 ! ! A15 A(5,4,12) 116.5303 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.0187 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.4771 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.3888 estimate D2E/DX2 ! ! A19 A(5,6,7) 116.2979 estimate D2E/DX2 ! ! A20 A(6,7,8) 124.0187 estimate D2E/DX2 ! ! A21 A(6,7,10) 115.3888 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.4771 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.3553 estimate D2E/DX2 ! ! A24 A(3,8,9) 122.0037 estimate D2E/DX2 ! ! A25 A(7,8,9) 116.5303 estimate D2E/DX2 ! ! A26 A(2,13,14) 112.1961 estimate D2E/DX2 ! ! A27 A(2,13,15) 110.8555 estimate D2E/DX2 ! ! A28 A(2,13,16) 110.8463 estimate D2E/DX2 ! ! A29 A(14,13,15) 104.2059 estimate D2E/DX2 ! ! A30 A(14,13,16) 110.5727 estimate D2E/DX2 ! ! A31 A(15,13,16) 107.896 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -64.5847 estimate D2E/DX2 ! ! D2 D(17,1,2,13) 159.7627 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 59.5728 estimate D2E/DX2 ! ! D4 D(18,1,2,13) -76.0797 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 179.3705 estimate D2E/DX2 ! ! D6 D(19,1,2,13) 43.718 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 23.7419 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -158.0674 estimate D2E/DX2 ! ! D9 D(13,2,3,4) 158.0674 estimate D2E/DX2 ! ! D10 D(13,2,3,8) -23.7419 estimate D2E/DX2 ! ! D11 D(1,2,13,14) -159.7627 estimate D2E/DX2 ! ! D12 D(1,2,13,15) -43.718 estimate D2E/DX2 ! ! D13 D(1,2,13,16) 76.0797 estimate D2E/DX2 ! ! D14 D(3,2,13,14) 64.5847 estimate D2E/DX2 ! ! D15 D(3,2,13,15) -179.3705 estimate D2E/DX2 ! ! D16 D(3,2,13,16) -59.5728 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -178.8935 estimate D2E/DX2 ! ! D18 D(2,3,4,12) -2.851 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 2.7425 estimate D2E/DX2 ! ! D20 D(8,3,4,12) 178.785 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 178.8935 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 2.851 estimate D2E/DX2 ! ! D23 D(4,3,8,7) -2.7425 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -178.785 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -2.7158 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -178.6258 estimate D2E/DX2 ! ! D27 D(12,4,5,6) -178.9651 estimate D2E/DX2 ! ! D28 D(12,4,5,11) 5.1249 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 2.2698 estimate D2E/DX2 ! ! D30 D(11,5,6,7) 178.3684 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -2.2698 estimate D2E/DX2 ! ! D32 D(5,6,7,10) -178.3684 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 2.7158 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 178.9651 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 178.6258 estimate D2E/DX2 ! ! D36 D(10,7,8,9) -5.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.457976 3 6 0 1.268702 0.000000 2.063667 4 6 0 2.387798 0.453698 1.454912 5 6 0 3.578882 0.412759 2.065902 6 7 0 3.753005 0.004995 3.252027 7 6 0 2.724721 -0.422165 3.855060 8 6 0 1.493045 -0.420904 3.329096 9 1 0 0.689066 -0.838671 3.957018 10 1 0 2.888159 -0.747513 4.897073 11 1 0 4.479268 0.807762 1.564275 12 1 0 2.380798 0.814959 0.413451 13 6 0 -0.962934 -0.941247 2.016999 14 1 0 -1.224859 -0.698478 3.071902 15 1 0 -1.934116 -0.884445 1.474152 16 1 0 -0.586725 -1.987925 1.937612 17 1 0 0.442559 0.931388 -0.420737 18 1 0 0.527750 -0.898550 -0.396809 19 1 0 -1.040994 -0.011438 -0.396616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457976 0.000000 3 C 2.422463 1.405869 0.000000 4 C 2.832700 2.430521 1.352331 0.000000 5 C 4.152916 3.653538 2.346764 1.339278 0.000000 6 N 4.965959 4.159770 2.753903 2.301032 1.266287 7 C 4.739601 3.653538 2.346764 2.577084 2.151226 8 C 3.672768 2.430521 1.352331 2.253459 2.577084 9 H 4.103190 2.724590 2.150378 3.288836 3.673340 10 H 5.734245 4.552760 3.348075 3.679910 3.136695 11 H 4.812824 4.552760 3.348075 2.124045 1.103791 12 H 2.550156 2.724590 2.150378 1.102360 2.080328 13 C 2.425175 1.457976 2.422463 3.672768 4.739601 14 H 3.380049 2.143107 2.778895 4.122312 5.032177 15 H 2.587697 2.126808 3.374584 4.524372 5.694388 16 H 2.837328 2.127473 2.722195 3.878441 4.809575 17 H 1.113715 2.143107 2.778895 2.744121 4.035947 18 H 1.115065 2.127473 2.722195 2.952495 4.134475 19 H 1.114048 2.126808 3.374584 3.924427 5.252351 6 7 8 9 10 6 N 0.000000 7 C 1.266287 0.000000 8 C 2.301032 1.339278 0.000000 9 H 3.255228 2.080328 1.102360 0.000000 10 H 2.005094 1.103791 2.124045 2.393329 0.000000 11 H 2.005094 3.136695 3.679910 4.775102 4.007250 12 H 3.255228 3.673340 3.288836 4.260670 4.775102 13 C 4.965959 4.152916 2.832700 2.550156 4.812824 14 H 5.030552 4.035947 2.744121 2.113337 4.500064 15 H 6.024557 5.252351 3.924427 3.612174 5.915190 16 H 4.953047 4.134475 2.952495 2.650740 4.729889 17 H 5.030552 5.032177 4.122312 4.728489 6.089234 18 H 4.953047 4.809575 3.878441 4.357226 5.798235 19 H 6.024557 5.694388 4.524372 4.757262 6.633490 11 12 13 14 15 11 H 0.000000 12 H 2.393329 0.000000 13 C 5.734245 4.103190 0.000000 14 H 6.089234 4.728489 1.113715 0.000000 15 H 6.633490 4.757262 1.114048 1.757963 0.000000 16 H 5.798235 4.357226 1.115065 1.832076 1.802201 17 H 4.500064 2.113337 3.380049 4.199437 3.540684 18 H 4.729889 2.650740 2.837328 3.891481 3.092164 19 H 5.915190 3.612174 2.587697 3.540684 2.249351 16 17 18 19 16 H 0.000000 17 H 3.891481 0.000000 18 H 2.806833 1.832076 0.000000 19 H 3.092164 1.757963 1.802201 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091083 2.237527 1.212588 2 7 0 -0.339261 1.551866 0.000000 3 6 0 -0.168026 0.156464 0.000000 4 6 0 -0.094622 -0.587776 1.126729 5 6 0 0.091083 -1.913130 1.075613 6 7 0 0.162019 -2.577590 0.000000 7 6 0 0.091083 -1.913130 -1.075613 8 6 0 -0.094622 -0.587776 -1.126729 9 1 0 -0.119615 -0.132419 -2.130335 10 1 0 0.126219 -2.509715 -2.003625 11 1 0 0.126219 -2.509715 2.003625 12 1 0 -0.119615 -0.132419 2.130335 13 6 0 0.091083 2.237527 -1.212588 14 1 0 -0.514621 1.943448 -2.099719 15 1 0 -0.068579 3.336564 -1.124676 16 1 0 1.175753 2.063039 -1.403417 17 1 0 -0.514621 1.943448 2.099719 18 1 0 1.175753 2.063039 1.403417 19 1 0 -0.068579 3.336564 1.124676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8218673 1.2624919 0.9711196 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.2515848705 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.74D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.226002922 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (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 -- -14.35908 -14.29596 -10.22601 -10.22514 -10.22513 Alpha occ. eigenvalues -- -10.19849 -10.19848 -10.17397 -10.17397 -0.97244 Alpha occ. eigenvalues -- -0.94740 -0.80604 -0.76383 -0.72079 -0.67568 Alpha occ. eigenvalues -- -0.62806 -0.59373 -0.53491 -0.50556 -0.47418 Alpha occ. eigenvalues -- -0.45531 -0.44722 -0.43803 -0.41724 -0.40956 Alpha occ. eigenvalues -- -0.40944 -0.39376 -0.37693 -0.33989 -0.31603 Alpha occ. eigenvalues -- -0.25815 -0.23752 -0.21948 Alpha virt. eigenvalues -- 0.01166 0.01266 0.07833 0.10164 0.11708 Alpha virt. eigenvalues -- 0.11845 0.14582 0.15651 0.16321 0.16491 Alpha virt. eigenvalues -- 0.17565 0.19724 0.20071 0.23159 0.23418 Alpha virt. eigenvalues -- 0.26337 0.31435 0.35536 0.37126 0.39404 Alpha virt. eigenvalues -- 0.46851 0.48169 0.50921 0.52612 0.54062 Alpha virt. eigenvalues -- 0.54084 0.55802 0.56704 0.59491 0.60267 Alpha virt. eigenvalues -- 0.61198 0.62172 0.64607 0.66156 0.71806 Alpha virt. eigenvalues -- 0.71856 0.72753 0.74661 0.76790 0.80027 Alpha virt. eigenvalues -- 0.81091 0.82205 0.82514 0.83669 0.85255 Alpha virt. eigenvalues -- 0.86832 0.87804 0.88461 0.90204 0.90270 Alpha virt. eigenvalues -- 0.91959 0.96028 0.96657 0.98481 1.01277 Alpha virt. eigenvalues -- 1.01457 1.08839 1.09209 1.17286 1.19031 Alpha virt. eigenvalues -- 1.22057 1.24927 1.25492 1.27480 1.35162 Alpha virt. eigenvalues -- 1.37360 1.42139 1.43008 1.48787 1.52164 Alpha virt. eigenvalues -- 1.53498 1.54936 1.58557 1.64861 1.70121 Alpha virt. eigenvalues -- 1.76367 1.83139 1.85733 1.86564 1.89521 Alpha virt. eigenvalues -- 1.91996 1.97912 2.00018 2.04041 2.04275 Alpha virt. eigenvalues -- 2.07765 2.11177 2.16328 2.17667 2.19219 Alpha virt. eigenvalues -- 2.19983 2.26853 2.26997 2.30678 2.30912 Alpha virt. eigenvalues -- 2.35632 2.36710 2.44283 2.45289 2.46310 Alpha virt. eigenvalues -- 2.57242 2.63394 2.64465 2.65454 2.67208 Alpha virt. eigenvalues -- 2.76008 2.83749 2.84718 2.91897 2.95880 Alpha virt. eigenvalues -- 3.03770 3.22666 3.55924 4.05699 4.13375 Alpha virt. eigenvalues -- 4.14661 4.24047 4.24497 4.31114 4.36381 Alpha virt. eigenvalues -- 4.36688 4.69795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003792 0.313990 -0.043619 -0.010487 0.000002 0.000010 2 N 0.313990 6.922137 0.326550 -0.085060 0.005750 -0.000130 3 C -0.043619 0.326550 4.467225 0.529623 -0.009727 -0.065412 4 C -0.010487 -0.085060 0.529623 5.129160 0.503227 -0.037184 5 C 0.000002 0.005750 -0.009727 0.503227 4.741550 0.533794 6 N 0.000010 -0.000130 -0.065412 -0.037184 0.533794 6.554384 7 C -0.000126 0.005750 -0.009727 -0.055831 -0.093110 0.533794 8 C 0.006344 -0.085060 0.529623 -0.047282 -0.055831 -0.037184 9 H 0.000032 -0.012079 -0.048392 0.008806 0.000310 0.006858 10 H 0.000003 -0.000116 0.001917 0.001015 0.005757 -0.057466 11 H -0.000011 -0.000116 0.001917 -0.072225 0.378059 -0.057466 12 H 0.005734 -0.012079 -0.048392 0.335752 -0.036233 0.006858 13 C -0.066283 0.313990 -0.043619 0.006344 -0.000126 0.000010 14 H 0.005098 -0.031957 -0.008022 -0.000356 -0.000003 -0.000002 15 H -0.006013 -0.032108 0.003530 -0.000124 0.000003 0.000000 16 H -0.001711 -0.054760 -0.003310 0.000514 -0.000004 -0.000012 17 H 0.375026 -0.031957 -0.008022 0.002798 0.000360 -0.000002 18 H 0.362349 -0.054760 -0.003310 0.005604 -0.000120 -0.000012 19 H 0.373688 -0.032108 0.003530 0.000317 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000126 0.006344 0.000032 0.000003 -0.000011 0.005734 2 N 0.005750 -0.085060 -0.012079 -0.000116 -0.000116 -0.012079 3 C -0.009727 0.529623 -0.048392 0.001917 0.001917 -0.048392 4 C -0.055831 -0.047282 0.008806 0.001015 -0.072225 0.335752 5 C -0.093110 -0.055831 0.000310 0.005757 0.378059 -0.036233 6 N 0.533794 -0.037184 0.006858 -0.057466 -0.057466 0.006858 7 C 4.741550 0.503227 -0.036233 0.378059 0.005757 0.000310 8 C 0.503227 5.129160 0.335752 -0.072225 0.001015 0.008806 9 H -0.036233 0.335752 0.620202 -0.003373 0.000045 -0.000168 10 H 0.378059 -0.072225 -0.003373 0.624469 -0.000261 0.000045 11 H 0.005757 0.001015 0.000045 -0.000261 0.624469 -0.003373 12 H 0.000310 0.008806 -0.000168 0.000045 -0.003373 0.620202 13 C 0.000002 -0.010487 0.005734 -0.000011 0.000003 0.000032 14 H 0.000360 0.002798 0.001266 -0.000003 0.000000 -0.000002 15 H -0.000004 0.000317 -0.000114 0.000000 0.000000 -0.000006 16 H -0.000120 0.005604 0.000926 0.000002 0.000000 0.000011 17 H -0.000003 -0.000356 -0.000002 0.000000 -0.000003 0.001266 18 H -0.000004 0.000514 0.000011 0.000000 0.000002 0.000926 19 H 0.000003 -0.000124 -0.000006 0.000000 0.000000 -0.000114 13 14 15 16 17 18 1 C -0.066283 0.005098 -0.006013 -0.001711 0.375026 0.362349 2 N 0.313990 -0.031957 -0.032108 -0.054760 -0.031957 -0.054760 3 C -0.043619 -0.008022 0.003530 -0.003310 -0.008022 -0.003310 4 C 0.006344 -0.000356 -0.000124 0.000514 0.002798 0.005604 5 C -0.000126 -0.000003 0.000003 -0.000004 0.000360 -0.000120 6 N 0.000010 -0.000002 0.000000 -0.000012 -0.000002 -0.000012 7 C 0.000002 0.000360 -0.000004 -0.000120 -0.000003 -0.000004 8 C -0.010487 0.002798 0.000317 0.005604 -0.000356 0.000514 9 H 0.005734 0.001266 -0.000114 0.000926 -0.000002 0.000011 10 H -0.000011 -0.000003 0.000000 0.000002 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 -0.000003 0.000002 12 H 0.000032 -0.000002 -0.000006 0.000011 0.001266 0.000926 13 C 5.003792 0.375026 0.373688 0.362349 0.005098 -0.001711 14 H 0.375026 0.557175 -0.028548 -0.039579 -0.000145 -0.000411 15 H 0.373688 -0.028548 0.564223 -0.035548 0.000282 -0.000797 16 H 0.362349 -0.039579 -0.035548 0.614046 -0.000411 0.007349 17 H 0.005098 -0.000145 0.000282 -0.000411 0.557175 -0.039579 18 H -0.001711 -0.000411 -0.000797 0.007349 -0.039579 0.614046 19 H -0.006013 0.000282 0.005686 -0.000797 -0.028548 -0.035548 19 1 C 0.373688 2 N -0.032108 3 C 0.003530 4 C 0.000317 5 C -0.000004 6 N 0.000000 7 C 0.000003 8 C -0.000124 9 H -0.000006 10 H 0.000000 11 H 0.000000 12 H -0.000114 13 C -0.006013 14 H 0.000282 15 H 0.005686 16 H -0.000797 17 H -0.028548 18 H -0.035548 19 H 0.564223 Mulliken charges: 1 1 C -0.317817 2 N -0.455880 3 C 0.427638 4 C -0.214612 5 C 0.026344 6 N -0.380837 7 C 0.026344 8 C -0.214612 9 H 0.120426 10 H 0.122189 11 H 0.122189 12 H 0.120426 13 C -0.317817 14 H 0.167023 15 H 0.155533 16 H 0.145452 17 H 0.167023 18 H 0.145452 19 H 0.155533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.150192 2 N -0.455880 3 C 0.427638 4 C -0.094185 5 C 0.148533 6 N -0.380837 7 C 0.148533 8 C -0.094185 13 C 0.150192 Electronic spatial extent (au): = 1214.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3276 Y= 3.6126 Z= 0.0000 Tot= 3.6274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2331 YY= -57.0349 ZZ= -48.0844 XY= 1.3699 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4490 YY= -3.2508 ZZ= 5.6997 XY= 1.3699 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4810 YYY= 44.7865 ZZZ= 0.0000 XYY= -1.6083 XXY= 0.7032 XXZ= 0.0000 XZZ= -1.8614 YZZ= -0.8278 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.8289 YYYY= -1176.6985 ZZZZ= -413.5155 XXXY= 11.5828 XXXZ= 0.0000 YYYX= 14.0393 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.3927 XXZZ= -88.2005 YYZZ= -235.2005 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.5261 N-N= 4.412515848705D+02 E-N=-1.769109089392D+03 KE= 3.793867015479D+02 Symmetry A' KE= 2.562686780617D+02 Symmetry A" KE= 1.231180234862D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006117793 0.004561238 -0.015148488 2 7 -0.000904128 -0.000831971 -0.000819884 3 6 -0.045931497 0.003827191 -0.020142140 4 6 -0.001896093 0.024798300 -0.081898304 5 6 0.048787793 0.037581511 -0.053904754 6 7 0.085135032 -0.003198772 0.039151532 7 6 -0.013780295 -0.023577434 0.077152766 8 6 -0.063031783 -0.034960507 0.046158860 9 1 0.005924321 0.005824042 -0.007272927 10 1 -0.005688776 -0.001647542 -0.006197291 11 1 -0.007480324 -0.003398741 -0.002444646 12 1 -0.002542164 -0.002451763 0.010461298 13 6 -0.015599567 -0.004706990 0.004712401 14 1 0.007868353 -0.004010028 -0.010783644 15 1 0.013486754 0.001428660 0.001890978 16 1 -0.005482946 0.005884553 0.004961561 17 1 -0.000498850 -0.012188786 0.006742619 18 1 -0.002290879 0.009004729 -0.001724666 19 1 0.010042842 -0.001937689 0.009104729 ------------------------------------------------------------------- Cartesian Forces: Max 0.085135032 RMS 0.026911204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094499141 RMS 0.020362961 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00925 0.00925 0.01614 0.02302 0.02354 Eigenvalues --- 0.02753 0.02802 0.02817 0.02926 0.03054 Eigenvalues --- 0.03096 0.03319 0.07090 0.07090 0.07432 Eigenvalues --- 0.07432 0.15965 0.15967 0.15981 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19072 0.20778 0.21979 0.22819 Eigenvalues --- 0.23852 0.24987 0.32070 0.32070 0.32175 Eigenvalues --- 0.32175 0.32210 0.32210 0.33266 0.33266 Eigenvalues --- 0.33422 0.33422 0.37219 0.37219 0.44662 Eigenvalues --- 0.49834 0.51746 0.55400 0.57364 0.73714 Eigenvalues --- 0.75909 RFO step: Lambda=-5.45839735D-02 EMin= 9.24863480D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.04772153 RMS(Int)= 0.00080878 Iteration 2 RMS(Cart)= 0.00097160 RMS(Int)= 0.00013744 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00013744 ClnCor: largest displacement from symmetrization is 4.21D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75518 0.00102 0.00000 0.00238 0.00238 2.75756 R2 2.10462 -0.01294 0.00000 -0.03414 -0.03414 2.07048 R3 2.10717 -0.00773 0.00000 -0.02047 -0.02047 2.08670 R4 2.10525 -0.01261 0.00000 -0.03329 -0.03329 2.07195 R5 2.65671 0.00001 0.00000 0.00001 0.00001 2.65672 R6 2.75518 0.00102 0.00000 0.00238 0.00238 2.75756 R7 2.55554 0.06442 0.00000 0.10263 0.10261 2.65815 R8 2.55554 0.06442 0.00000 0.10263 0.10261 2.65815 R9 2.53087 0.05996 0.00000 0.09504 0.09504 2.62591 R10 2.08316 -0.01067 0.00000 -0.02728 -0.02728 2.05588 R11 2.39294 0.09450 0.00000 0.11626 0.11628 2.50921 R12 2.08586 -0.00621 0.00000 -0.01593 -0.01593 2.06993 R13 2.39294 0.09450 0.00000 0.11626 0.11628 2.50921 R14 2.53087 0.05996 0.00000 0.09504 0.09504 2.62591 R15 2.08586 -0.00621 0.00000 -0.01593 -0.01593 2.06993 R16 2.08316 -0.01067 0.00000 -0.02728 -0.02728 2.05588 R17 2.10462 -0.01294 0.00000 -0.03414 -0.03414 2.07048 R18 2.10525 -0.01261 0.00000 -0.03329 -0.03329 2.07195 R19 2.10717 -0.00773 0.00000 -0.02047 -0.02047 2.08670 A1 1.95819 -0.00349 0.00000 -0.01730 -0.01731 1.94088 A2 1.93463 0.00804 0.00000 0.03657 0.03679 1.97142 A3 1.93479 -0.00717 0.00000 -0.03140 -0.03136 1.90344 A4 1.92986 -0.00393 0.00000 -0.02138 -0.02123 1.90863 A5 1.81874 0.00590 0.00000 0.02858 0.02838 1.84711 A6 1.88314 0.00040 0.00000 0.00405 0.00431 1.88744 A7 2.01621 0.00112 0.00000 0.01071 0.01049 2.02670 A8 1.96430 -0.00018 0.00000 0.00521 0.00495 1.96924 A9 2.01621 0.00112 0.00000 0.01071 0.01049 2.02670 A10 2.15658 -0.00954 0.00000 -0.02238 -0.02236 2.13422 A11 2.15658 -0.00954 0.00000 -0.02238 -0.02236 2.13422 A12 1.96965 0.01907 0.00000 0.04473 0.04470 2.01435 A13 2.11805 -0.00414 0.00000 -0.02413 -0.02419 2.09386 A14 2.12937 -0.00040 0.00000 0.00090 0.00086 2.13023 A15 2.03384 0.00463 0.00000 0.02427 0.02424 2.05808 A16 2.16454 -0.00387 0.00000 -0.00484 -0.00497 2.15957 A17 2.10272 -0.00349 0.00000 -0.02213 -0.02229 2.08043 A18 2.01391 0.00752 0.00000 0.02886 0.02871 2.04262 A19 2.02978 -0.00293 0.00000 0.01472 0.01479 2.04457 A20 2.16454 -0.00387 0.00000 -0.00484 -0.00497 2.15957 A21 2.01391 0.00752 0.00000 0.02886 0.02871 2.04262 A22 2.10272 -0.00349 0.00000 -0.02213 -0.02229 2.08043 A23 2.11805 -0.00414 0.00000 -0.02413 -0.02419 2.09386 A24 2.12937 -0.00040 0.00000 0.00090 0.00086 2.13023 A25 2.03384 0.00463 0.00000 0.02427 0.02424 2.05808 A26 1.95819 -0.00349 0.00000 -0.01730 -0.01731 1.94088 A27 1.93479 -0.00717 0.00000 -0.03140 -0.03136 1.90344 A28 1.93463 0.00804 0.00000 0.03657 0.03679 1.97142 A29 1.81874 0.00590 0.00000 0.02858 0.02838 1.84711 A30 1.92986 -0.00393 0.00000 -0.02138 -0.02123 1.90863 A31 1.88314 0.00040 0.00000 0.00405 0.00431 1.88744 D1 -1.12722 0.00216 0.00000 0.02350 0.02365 -1.10357 D2 2.78839 -0.00059 0.00000 -0.01046 -0.01033 2.77805 D3 1.03974 0.00049 0.00000 0.01026 0.01032 1.05006 D4 -1.32784 -0.00226 0.00000 -0.02370 -0.02366 -1.35151 D5 3.13061 0.00157 0.00000 0.01875 0.01858 -3.13400 D6 0.76302 -0.00118 0.00000 -0.01521 -0.01541 0.74762 D7 0.41437 -0.00119 0.00000 -0.01607 -0.01618 0.39820 D8 -2.75880 -0.00106 0.00000 -0.01648 -0.01649 -2.77528 D9 2.75880 0.00106 0.00000 0.01648 0.01649 2.77528 D10 -0.41437 0.00119 0.00000 0.01607 0.01618 -0.39820 D11 -2.78839 0.00059 0.00000 0.01046 0.01033 -2.77805 D12 -0.76302 0.00118 0.00000 0.01521 0.01541 -0.74762 D13 1.32784 0.00226 0.00000 0.02370 0.02366 1.35151 D14 1.12722 -0.00216 0.00000 -0.02350 -0.02365 1.10357 D15 -3.13061 -0.00157 0.00000 -0.01875 -0.01858 3.13400 D16 -1.03974 -0.00049 0.00000 -0.01026 -0.01032 -1.05006 D17 -3.12228 -0.00154 0.00000 -0.01786 -0.01782 -3.14010 D18 -0.04976 0.00016 0.00000 0.00165 0.00155 -0.04821 D19 0.04787 -0.00125 0.00000 -0.01652 -0.01653 0.03134 D20 3.12039 0.00045 0.00000 0.00299 0.00285 3.12323 D21 3.12228 0.00154 0.00000 0.01786 0.01782 3.14010 D22 0.04976 -0.00016 0.00000 -0.00165 -0.00155 0.04821 D23 -0.04787 0.00125 0.00000 0.01652 0.01653 -0.03134 D24 -3.12039 -0.00045 0.00000 -0.00299 -0.00285 -3.12323 D25 -0.04740 0.00193 0.00000 0.02136 0.02112 -0.02627 D26 -3.11761 -0.00113 0.00000 -0.01321 -0.01310 -3.13071 D27 -3.12353 0.00049 0.00000 0.00363 0.00333 -3.12020 D28 0.08945 -0.00258 0.00000 -0.03095 -0.03090 0.05855 D29 0.03962 -0.00170 0.00000 -0.02101 -0.02137 0.01825 D30 3.11312 0.00083 0.00000 0.01015 0.01031 3.12343 D31 -0.03962 0.00170 0.00000 0.02101 0.02137 -0.01825 D32 -3.11312 -0.00083 0.00000 -0.01015 -0.01031 -3.12343 D33 0.04740 -0.00193 0.00000 -0.02136 -0.02112 0.02627 D34 3.12353 -0.00049 0.00000 -0.00363 -0.00333 3.12020 D35 3.11761 0.00113 0.00000 0.01321 0.01310 3.13071 D36 -0.08945 0.00258 0.00000 0.03095 0.03090 -0.05855 Item Value Threshold Converged? Maximum Force 0.094499 0.000450 NO RMS Force 0.020363 0.000300 NO Maximum Displacement 0.140599 0.001800 NO RMS Displacement 0.047507 0.001200 NO Predicted change in Energy=-3.002732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014129 -0.007563 -0.013942 2 7 0 -0.002663 -0.024761 1.445150 3 6 0 1.264342 -0.015547 2.054330 4 6 0 2.410221 0.468342 1.397504 5 6 0 3.639731 0.453219 2.044796 6 7 0 3.812162 0.026464 3.290288 7 6 0 2.739974 -0.426274 3.929462 8 6 0 1.465969 -0.454644 3.375371 9 1 0 0.657778 -0.864855 3.977146 10 1 0 2.880920 -0.761491 4.962698 11 1 0 4.521963 0.842592 1.525307 12 1 0 2.380739 0.819302 0.368165 13 6 0 -0.979485 -0.951178 2.008131 14 1 0 -1.215967 -0.694848 3.046792 15 1 0 -1.921594 -0.857847 1.455068 16 1 0 -0.653318 -2.004869 1.956364 17 1 0 0.430945 0.914973 -0.402893 18 1 0 0.499761 -0.877759 -0.458920 19 1 0 -1.053223 -0.009033 -0.363857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459238 0.000000 3 C 2.431521 1.405876 0.000000 4 C 2.845371 2.463216 1.406630 0.000000 5 C 4.219172 3.722241 2.421220 1.389572 0.000000 6 N 5.055649 4.237930 2.832092 2.396523 1.327819 7 C 4.828129 3.722241 2.421220 2.705529 2.266062 8 C 3.725320 2.463216 1.406630 2.378124 2.705529 9 H 4.137051 2.748262 2.187800 3.391611 3.789900 10 H 5.806605 4.607707 3.410039 3.800613 3.250457 11 H 4.864995 4.607707 3.410039 2.148453 1.095360 12 H 2.562246 2.748262 2.187800 1.087925 2.128419 13 C 2.431275 1.459238 2.431521 3.725320 4.828129 14 H 3.359295 2.118107 2.756512 4.149988 5.089190 15 H 2.553311 2.091991 3.349443 4.530642 5.744129 16 H 2.877481 2.146048 2.764854 3.976729 4.947756 17 H 1.095649 2.118107 2.756512 2.712645 4.062106 18 H 1.104233 2.146048 2.764854 2.984654 4.230781 19 H 1.096430 2.091991 3.349443 3.914808 5.295196 6 7 8 9 10 6 N 0.000000 7 C 1.327819 0.000000 8 C 2.396523 1.389572 0.000000 9 H 3.349084 2.128419 1.087925 0.000000 10 H 2.070034 1.095360 2.148453 2.434000 0.000000 11 H 2.070034 3.250457 3.800613 4.884549 4.133009 12 H 3.349084 3.789900 3.391611 4.339323 4.884549 13 C 5.055649 4.219172 2.845371 2.562246 4.864995 14 H 5.085436 4.062106 2.712645 2.098900 4.523231 15 H 6.084899 5.295196 3.914808 3.607504 5.947848 16 H 5.083913 4.230781 2.984654 2.664989 4.803631 17 H 5.085436 5.089190 4.149988 4.733285 6.132086 18 H 5.083913 4.947756 3.976729 4.438899 5.922616 19 H 6.084899 5.744129 4.530642 4.743865 6.664522 11 12 13 14 15 11 H 0.000000 12 H 2.434000 0.000000 13 C 5.806605 4.137051 0.000000 14 H 6.132086 4.733285 1.095649 0.000000 15 H 6.664522 4.743865 1.096430 1.748732 0.000000 16 H 5.922616 4.438899 1.104233 1.794927 1.781988 17 H 4.523231 2.098900 3.359295 4.147790 3.482722 18 H 4.803631 2.664989 2.877481 3.907326 3.086537 19 H 5.947848 3.607504 2.553311 3.482722 2.187017 16 17 18 19 16 H 0.000000 17 H 3.907326 0.000000 18 H 2.904060 1.794927 0.000000 19 H 3.086537 1.748732 1.781988 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084231 2.265936 1.215637 2 7 0 -0.324065 1.569591 0.000000 3 6 0 -0.155763 0.173826 0.000000 4 6 0 -0.084651 -0.574294 1.189062 5 6 0 0.084231 -1.952427 1.133031 6 7 0 0.157999 -2.640832 0.000000 7 6 0 0.084231 -1.952427 -1.133031 8 6 0 -0.084651 -0.574294 -1.189062 9 1 0 -0.112357 -0.103936 -2.169662 10 1 0 0.127643 -2.523877 -2.066505 11 1 0 0.127643 -2.523877 2.066505 12 1 0 -0.112357 -0.103936 2.169662 13 6 0 0.084231 2.265936 -1.215637 14 1 0 -0.520504 1.952669 -2.073895 15 1 0 -0.103189 3.339304 -1.093508 16 1 0 1.154060 2.128408 -1.452030 17 1 0 -0.520504 1.952669 2.073895 18 1 0 1.154060 2.128408 1.452030 19 1 0 -0.103189 3.339304 1.093508 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6277074 1.2252032 0.9351153 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.5879421165 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.43D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000380 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.254440213 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004586150 0.003991342 -0.004657706 2 7 0.007548911 -0.006887503 0.000389817 3 6 -0.005841627 0.003781538 -0.001024165 4 6 0.002574220 0.000176150 -0.010694208 5 6 -0.003782926 0.006012462 -0.004756243 6 7 0.018193491 -0.001311298 0.008073816 7 6 -0.007584529 0.002296478 0.003206740 8 6 -0.005354837 -0.007574331 0.005914300 9 1 0.001219302 0.002256331 -0.002479509 10 1 0.000643149 0.000081020 -0.004183305 11 1 -0.002347516 -0.002842290 0.002081058 12 1 -0.001498190 -0.000399959 0.003212655 13 6 -0.007446483 0.001195428 0.001333659 14 1 0.002575873 -0.001075554 -0.001012243 15 1 0.002543735 0.000149744 -0.000450079 16 1 -0.000147988 0.001359234 0.001494317 17 1 0.001426624 -0.002198920 0.001395016 18 1 0.000466683 0.001960061 0.000206804 19 1 0.001398260 -0.000969933 0.001949277 ------------------------------------------------------------------- Cartesian Forces: Max 0.018193491 RMS 0.004507317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008995509 RMS 0.002388788 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-02 DEPred=-3.00D-02 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.4998D-01 Trust test= 9.47D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.00925 0.01614 0.02171 0.02369 Eigenvalues --- 0.02750 0.02800 0.02815 0.02925 0.03058 Eigenvalues --- 0.03097 0.03321 0.07001 0.07011 0.07584 Eigenvalues --- 0.07586 0.15894 0.15981 0.15991 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16238 0.19434 0.21098 0.21994 0.22537 Eigenvalues --- 0.24333 0.24987 0.32042 0.32070 0.32157 Eigenvalues --- 0.32175 0.32210 0.32212 0.33079 0.33266 Eigenvalues --- 0.33390 0.33422 0.37209 0.37219 0.44611 Eigenvalues --- 0.50482 0.52775 0.55398 0.58578 0.72099 Eigenvalues --- 0.76033 RFO step: Lambda=-2.90249432D-03 EMin= 9.24863480D-03 Quartic linear search produced a step of 0.11833. Iteration 1 RMS(Cart)= 0.04000577 RMS(Int)= 0.00126821 Iteration 2 RMS(Cart)= 0.00189734 RMS(Int)= 0.00051862 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00051862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051862 ClnCor: largest displacement from symmetrization is 6.18D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75756 0.00115 0.00028 0.00321 0.00349 2.76105 R2 2.07048 -0.00177 -0.00404 -0.00312 -0.00715 2.06332 R3 2.08670 -0.00141 -0.00242 -0.00310 -0.00552 2.08117 R4 2.07195 -0.00195 -0.00394 -0.00381 -0.00775 2.06420 R5 2.65672 -0.00367 0.00000 -0.00912 -0.00912 2.64760 R6 2.75756 0.00115 0.00028 0.00321 0.00349 2.76105 R7 2.65815 0.00316 0.01214 -0.00337 0.00871 2.66686 R8 2.65815 0.00316 0.01214 -0.00337 0.00871 2.66686 R9 2.62591 0.00341 0.01125 -0.00195 0.00930 2.63521 R10 2.05588 -0.00313 -0.00323 -0.00799 -0.01122 2.04466 R11 2.50921 0.00900 0.01376 0.00268 0.01649 2.52571 R12 2.06993 -0.00389 -0.00189 -0.01156 -0.01344 2.05649 R13 2.50921 0.00900 0.01376 0.00268 0.01649 2.52571 R14 2.62591 0.00341 0.01125 -0.00195 0.00930 2.63521 R15 2.06993 -0.00389 -0.00189 -0.01156 -0.01344 2.05649 R16 2.05588 -0.00313 -0.00323 -0.00799 -0.01122 2.04466 R17 2.07048 -0.00177 -0.00404 -0.00312 -0.00715 2.06332 R18 2.07195 -0.00195 -0.00394 -0.00381 -0.00775 2.06420 R19 2.08670 -0.00141 -0.00242 -0.00310 -0.00552 2.08117 A1 1.94088 -0.00122 -0.00205 -0.00853 -0.01062 1.93026 A2 1.97142 0.00069 0.00435 -0.00114 0.00320 1.97461 A3 1.90344 -0.00141 -0.00371 -0.00282 -0.00652 1.89692 A4 1.90863 -0.00090 -0.00251 -0.01217 -0.01473 1.89389 A5 1.84711 0.00225 0.00336 0.01930 0.02264 1.86975 A6 1.88744 0.00074 0.00051 0.00727 0.00781 1.89526 A7 2.02670 0.00047 0.00124 0.02722 0.02580 2.05250 A8 1.96924 0.00087 0.00059 0.02761 0.02557 1.99482 A9 2.02670 0.00047 0.00124 0.02722 0.02580 2.05250 A10 2.13422 -0.00069 -0.00265 0.00046 -0.00214 2.13207 A11 2.13422 -0.00069 -0.00265 0.00046 -0.00214 2.13207 A12 2.01435 0.00137 0.00529 -0.00105 0.00414 2.01849 A13 2.09386 -0.00106 -0.00286 -0.00519 -0.00830 2.08556 A14 2.13023 -0.00094 0.00010 -0.00601 -0.00610 2.12412 A15 2.05808 0.00205 0.00287 0.01270 0.01538 2.07345 A16 2.15957 0.00437 -0.00059 0.02322 0.02234 2.18191 A17 2.08043 -0.00120 -0.00264 -0.00232 -0.00538 2.07506 A18 2.04262 -0.00312 0.00340 -0.01946 -0.01649 2.02614 A19 2.04457 -0.00794 0.00175 -0.03366 -0.03169 2.01289 A20 2.15957 0.00437 -0.00059 0.02322 0.02234 2.18191 A21 2.04262 -0.00312 0.00340 -0.01946 -0.01649 2.02614 A22 2.08043 -0.00120 -0.00264 -0.00232 -0.00538 2.07506 A23 2.09386 -0.00106 -0.00286 -0.00519 -0.00830 2.08556 A24 2.13023 -0.00094 0.00010 -0.00601 -0.00610 2.12412 A25 2.05808 0.00205 0.00287 0.01270 0.01538 2.07345 A26 1.94088 -0.00122 -0.00205 -0.00853 -0.01062 1.93026 A27 1.90344 -0.00141 -0.00371 -0.00282 -0.00652 1.89692 A28 1.97142 0.00069 0.00435 -0.00114 0.00320 1.97461 A29 1.84711 0.00225 0.00336 0.01930 0.02264 1.86975 A30 1.90863 -0.00090 -0.00251 -0.01217 -0.01473 1.89389 A31 1.88744 0.00074 0.00051 0.00727 0.00781 1.89526 D1 -1.10357 0.00206 0.00280 0.06377 0.06675 -1.03682 D2 2.77805 -0.00028 -0.00122 -0.04444 -0.04587 2.73218 D3 1.05006 0.00046 0.00122 0.04040 0.04185 1.09191 D4 -1.35151 -0.00188 -0.00280 -0.06782 -0.07078 -1.42228 D5 -3.13400 0.00087 0.00220 0.04689 0.04927 -3.08474 D6 0.74762 -0.00147 -0.00182 -0.06132 -0.06336 0.68426 D7 0.39820 -0.00125 -0.00191 -0.05337 -0.05550 0.34270 D8 -2.77528 -0.00134 -0.00195 -0.05863 -0.06080 -2.83608 D9 2.77528 0.00134 0.00195 0.05863 0.06080 2.83608 D10 -0.39820 0.00125 0.00191 0.05337 0.05550 -0.34270 D11 -2.77805 0.00028 0.00122 0.04444 0.04587 -2.73218 D12 -0.74762 0.00147 0.00182 0.06132 0.06336 -0.68426 D13 1.35151 0.00188 0.00280 0.06782 0.07078 1.42228 D14 1.10357 -0.00206 -0.00280 -0.06377 -0.06675 1.03682 D15 3.13400 -0.00087 -0.00220 -0.04689 -0.04927 3.08474 D16 -1.05006 -0.00046 -0.00122 -0.04040 -0.04185 -1.09191 D17 -3.14010 -0.00103 -0.00211 -0.03723 -0.03922 3.10386 D18 -0.04821 0.00002 0.00018 -0.00058 -0.00050 -0.04871 D19 0.03134 -0.00091 -0.00196 -0.03232 -0.03414 -0.00280 D20 3.12323 0.00014 0.00034 0.00433 0.00458 3.12781 D21 3.14010 0.00103 0.00211 0.03723 0.03922 -3.10386 D22 0.04821 -0.00002 -0.00018 0.00058 0.00050 0.04871 D23 -0.03134 0.00091 0.00196 0.03232 0.03414 0.00280 D24 -3.12323 -0.00014 -0.00034 -0.00433 -0.00458 -3.12781 D25 -0.02627 0.00088 0.00250 0.03078 0.03346 0.00719 D26 -3.13071 -0.00055 -0.00155 -0.01626 -0.01769 3.13478 D27 -3.12020 -0.00004 0.00039 -0.00387 -0.00354 -3.12375 D28 0.05855 -0.00147 -0.00366 -0.05091 -0.05470 0.00385 D29 0.01825 -0.00084 -0.00253 -0.02643 -0.02888 -0.01064 D30 3.12343 0.00059 0.00122 0.01998 0.02118 -3.13858 D31 -0.01825 0.00084 0.00253 0.02643 0.02888 0.01064 D32 -3.12343 -0.00059 -0.00122 -0.01998 -0.02118 3.13858 D33 0.02627 -0.00088 -0.00250 -0.03078 -0.03346 -0.00719 D34 3.12020 0.00004 -0.00039 0.00387 0.00354 3.12375 D35 3.13071 0.00055 0.00155 0.01626 0.01769 -3.13478 D36 -0.05855 0.00147 0.00366 0.05091 0.05470 -0.00385 Item Value Threshold Converged? Maximum Force 0.008996 0.000450 NO RMS Force 0.002389 0.000300 NO Maximum Displacement 0.132881 0.001800 NO RMS Displacement 0.039528 0.001200 NO Predicted change in Energy=-1.604164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023023 -0.005208 -0.031246 2 7 0 0.020926 -0.088173 1.426820 3 6 0 1.279926 -0.060283 2.040894 4 6 0 2.425071 0.438750 1.384225 5 6 0 3.641947 0.482229 2.063883 6 7 0 3.832666 0.073499 3.322026 7 6 0 2.745156 -0.394364 3.942335 8 6 0 1.476486 -0.488470 3.371166 9 1 0 0.668277 -0.899622 3.961459 10 1 0 2.887085 -0.733339 4.966656 11 1 0 4.520121 0.862918 1.546036 12 1 0 2.388282 0.781646 0.358669 13 6 0 -0.997729 -0.957962 2.010411 14 1 0 -1.194554 -0.677126 3.047019 15 1 0 -1.930558 -0.823897 1.458109 16 1 0 -0.723636 -2.024266 1.983025 17 1 0 0.440294 0.920903 -0.377396 18 1 0 0.475202 -0.852428 -0.528107 19 1 0 -1.067815 0.019415 -0.349025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461086 0.000000 3 C 2.448361 1.401051 0.000000 4 C 2.862485 2.461579 1.411242 0.000000 5 C 4.249608 3.720618 2.423632 1.394494 0.000000 6 N 5.110476 4.259965 2.859314 2.422768 1.336547 7 C 4.858354 3.720618 2.423632 2.709329 2.258590 8 C 3.749463 2.461579 1.411242 2.389034 2.709329 9 H 4.149646 2.738961 2.183386 3.394068 3.788538 10 H 5.829059 4.600168 3.405297 3.797507 3.236280 11 H 4.886883 4.600168 3.405297 2.143674 1.088246 12 H 2.566236 2.738961 2.183386 1.081987 2.137541 13 C 2.454823 1.461086 2.448361 3.749463 4.858354 14 H 3.361498 2.109337 2.741502 4.136634 5.069753 15 H 2.554823 2.085799 3.351112 4.535553 5.755497 16 H 2.936791 2.147602 2.806214 4.042198 5.034617 17 H 1.091863 2.109337 2.741502 2.697242 4.050045 18 H 1.101309 2.147602 2.806214 3.020950 4.304416 19 H 1.092328 2.085799 3.351112 3.921766 5.312079 6 7 8 9 10 6 N 0.000000 7 C 1.336547 0.000000 8 C 2.422768 1.394494 0.000000 9 H 3.371824 2.137541 1.081987 0.000000 10 H 2.061533 1.088246 2.143674 2.441553 0.000000 11 H 2.061533 3.236280 3.797507 4.876220 4.112844 12 H 3.371824 3.788538 3.394068 4.331879 4.876220 13 C 5.110476 4.249608 2.862485 2.566236 4.886883 14 H 5.090384 4.050045 2.697242 2.087065 4.510869 15 H 6.123255 5.312079 3.921766 3.609216 5.960519 16 H 5.191669 4.304416 3.020950 2.667667 4.858585 17 H 5.090384 5.069753 4.136634 4.710833 6.105915 18 H 5.191669 5.034617 4.042198 4.493963 6.001981 19 H 6.123255 5.755497 4.535553 4.736973 6.668159 11 12 13 14 15 11 H 0.000000 12 H 2.441553 0.000000 13 C 5.829059 4.149646 0.000000 14 H 6.105915 4.710833 1.091863 0.000000 15 H 6.668159 4.736973 1.092328 1.757236 0.000000 16 H 6.001981 4.493963 1.101309 1.780066 1.781316 17 H 4.510869 2.087065 3.361498 4.117407 3.469055 18 H 4.858585 2.667667 2.936791 3.949727 3.119864 19 H 5.960519 3.609216 2.554823 3.469055 2.172840 16 17 18 19 16 H 0.000000 17 H 3.949727 0.000000 18 H 3.019305 1.780066 0.000000 19 H 3.119864 1.757236 1.781316 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061014 2.286472 1.227412 2 7 0 -0.272362 1.567381 0.000000 3 6 0 -0.114350 0.175269 0.000000 4 6 0 -0.051708 -0.573603 1.194517 5 6 0 0.061014 -1.962003 1.129295 6 7 0 0.125075 -2.674004 0.000000 7 6 0 0.061014 -1.962003 -1.129295 8 6 0 -0.051708 -0.573603 -1.194517 9 1 0 -0.078771 -0.097892 -2.165939 10 1 0 0.115009 -2.529278 -2.056422 11 1 0 0.115009 -2.529278 2.056422 12 1 0 -0.078771 -0.097892 2.165939 13 6 0 0.061014 2.286472 -1.227412 14 1 0 -0.551762 1.932040 -2.058704 15 1 0 -0.169222 3.344912 -1.086420 16 1 0 1.121378 2.192387 -1.509652 17 1 0 -0.551762 1.932040 2.058704 18 1 0 1.121378 2.192387 1.509652 19 1 0 -0.169222 3.344912 1.086420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6301676 1.2105806 0.9234688 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2813758145 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.67D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000250 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.256307502 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001106837 0.001909373 0.001701514 2 7 0.006098172 -0.005918781 0.000149282 3 6 -0.005636394 0.002808140 -0.001380429 4 6 0.002652041 -0.000769811 0.001765221 5 6 -0.003465302 -0.000168977 -0.004049743 6 7 0.002037321 0.001061462 0.001467975 7 6 -0.004995270 -0.001664488 -0.000845013 8 6 0.003218947 -0.000215674 0.000577760 9 1 -0.000338111 -0.000108518 0.000489597 10 1 0.000200712 -0.000140148 0.000948487 11 1 0.000807058 0.000452541 -0.000321588 12 1 0.000125303 0.000344460 -0.000481089 13 6 -0.000222544 0.002773750 -0.000150759 14 1 -0.000086913 0.000186991 0.000818532 15 1 -0.000109895 -0.000191963 -0.000331339 16 1 0.000293029 -0.000388052 0.000030125 17 1 0.000423466 0.000685875 -0.000250528 18 1 0.000340131 -0.000342011 -0.000068537 19 1 -0.000234915 -0.000314168 -0.000069467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098172 RMS 0.001964566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005616989 RMS 0.000958167 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-03 DEPred=-1.60D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4350D-01 Trust test= 1.16D+00 RLast= 2.81D-01 DXMaxT set to 8.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00918 0.00925 0.01430 0.01614 0.02383 Eigenvalues --- 0.02721 0.02795 0.02798 0.02927 0.03094 Eigenvalues --- 0.03119 0.03353 0.07067 0.07087 0.07578 Eigenvalues --- 0.07619 0.15895 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16062 Eigenvalues --- 0.16229 0.20731 0.22000 0.22023 0.22838 Eigenvalues --- 0.24881 0.24982 0.32070 0.32088 0.32130 Eigenvalues --- 0.32175 0.32210 0.32436 0.33266 0.33375 Eigenvalues --- 0.33422 0.33805 0.37219 0.37606 0.44179 Eigenvalues --- 0.50488 0.52751 0.55396 0.61964 0.69208 Eigenvalues --- 0.75961 RFO step: Lambda=-5.65169814D-04 EMin= 9.18348507D-03 Quartic linear search produced a step of 0.21490. Iteration 1 RMS(Cart)= 0.02328082 RMS(Int)= 0.00057232 Iteration 2 RMS(Cart)= 0.00086097 RMS(Int)= 0.00038437 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00038437 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76105 -0.00118 0.00075 -0.00405 -0.00330 2.75775 R2 2.06332 0.00084 -0.00154 0.00316 0.00162 2.06494 R3 2.08117 0.00045 -0.00119 0.00179 0.00061 2.08178 R4 2.06420 0.00024 -0.00167 0.00098 -0.00069 2.06351 R5 2.64760 -0.00562 -0.00196 -0.01434 -0.01630 2.63131 R6 2.76105 -0.00118 0.00075 -0.00405 -0.00330 2.75775 R7 2.66686 0.00035 0.00187 0.00121 0.00307 2.66993 R8 2.66686 0.00035 0.00187 0.00121 0.00307 2.66993 R9 2.63521 -0.00308 0.00200 -0.00586 -0.00386 2.63135 R10 2.04466 0.00056 -0.00241 0.00248 0.00007 2.04473 R11 2.52571 0.00248 0.00354 0.00422 0.00778 2.53349 R12 2.05649 0.00096 -0.00289 0.00429 0.00141 2.05789 R13 2.52571 0.00248 0.00354 0.00422 0.00778 2.53349 R14 2.63521 -0.00308 0.00200 -0.00586 -0.00386 2.63135 R15 2.05649 0.00096 -0.00289 0.00429 0.00141 2.05789 R16 2.04466 0.00056 -0.00241 0.00248 0.00007 2.04473 R17 2.06332 0.00084 -0.00154 0.00316 0.00162 2.06494 R18 2.06420 0.00024 -0.00167 0.00098 -0.00069 2.06351 R19 2.08117 0.00045 -0.00119 0.00179 0.00061 2.08178 A1 1.93026 0.00005 -0.00228 0.00114 -0.00115 1.92911 A2 1.97461 -0.00029 0.00069 -0.00237 -0.00170 1.97292 A3 1.89692 0.00005 -0.00140 0.00069 -0.00071 1.89620 A4 1.89389 0.00003 -0.00317 0.00020 -0.00299 1.89090 A5 1.86975 0.00017 0.00487 0.00150 0.00637 1.87612 A6 1.89526 0.00002 0.00168 -0.00099 0.00069 1.89595 A7 2.05250 -0.00002 0.00554 0.01213 0.01563 2.06812 A8 1.99482 0.00077 0.00550 0.01519 0.01871 2.01353 A9 2.05250 -0.00002 0.00554 0.01213 0.01563 2.06812 A10 2.13207 -0.00024 -0.00046 -0.00057 -0.00104 2.13104 A11 2.13207 -0.00024 -0.00046 -0.00057 -0.00104 2.13104 A12 2.01849 0.00050 0.00089 0.00163 0.00244 2.02093 A13 2.08556 0.00019 -0.00178 0.00051 -0.00138 2.08418 A14 2.12412 0.00009 -0.00131 0.00176 0.00039 2.12451 A15 2.07345 -0.00028 0.00330 -0.00220 0.00104 2.07449 A16 2.18191 -0.00034 0.00480 -0.00307 0.00166 2.18357 A17 2.07506 0.00028 -0.00116 0.00148 0.00025 2.07531 A18 2.02614 0.00006 -0.00354 0.00174 -0.00188 2.02426 A19 2.01289 -0.00021 -0.00681 0.00360 -0.00319 2.00970 A20 2.18191 -0.00034 0.00480 -0.00307 0.00166 2.18357 A21 2.02614 0.00006 -0.00354 0.00174 -0.00188 2.02426 A22 2.07506 0.00028 -0.00116 0.00148 0.00025 2.07531 A23 2.08556 0.00019 -0.00178 0.00051 -0.00138 2.08418 A24 2.12412 0.00009 -0.00131 0.00176 0.00039 2.12451 A25 2.07345 -0.00028 0.00330 -0.00220 0.00104 2.07449 A26 1.93026 0.00005 -0.00228 0.00114 -0.00115 1.92911 A27 1.89692 0.00005 -0.00140 0.00069 -0.00071 1.89620 A28 1.97461 -0.00029 0.00069 -0.00237 -0.00170 1.97292 A29 1.86975 0.00017 0.00487 0.00150 0.00637 1.87612 A30 1.89389 0.00003 -0.00317 0.00020 -0.00299 1.89090 A31 1.89526 0.00002 0.00168 -0.00099 0.00069 1.89595 D1 -1.03682 0.00055 0.01434 0.01880 0.03328 -1.00353 D2 2.73218 -0.00053 -0.00986 -0.04494 -0.05495 2.67723 D3 1.09191 0.00042 0.00899 0.01822 0.02737 1.11927 D4 -1.42228 -0.00066 -0.01521 -0.04552 -0.06087 -1.48315 D5 -3.08474 0.00029 0.01059 0.01591 0.02665 -3.05809 D6 0.68426 -0.00079 -0.01362 -0.04782 -0.06159 0.62267 D7 0.34270 -0.00088 -0.01193 -0.04177 -0.05378 0.28892 D8 -2.83608 -0.00053 -0.01307 -0.02519 -0.03834 -2.87443 D9 2.83608 0.00053 0.01307 0.02519 0.03834 2.87443 D10 -0.34270 0.00088 0.01193 0.04177 0.05378 -0.28892 D11 -2.73218 0.00053 0.00986 0.04494 0.05495 -2.67723 D12 -0.68426 0.00079 0.01362 0.04782 0.06159 -0.62267 D13 1.42228 0.00066 0.01521 0.04552 0.06087 1.48315 D14 1.03682 -0.00055 -0.01434 -0.01880 -0.03328 1.00353 D15 3.08474 -0.00029 -0.01059 -0.01591 -0.02665 3.05809 D16 -1.09191 -0.00042 -0.00899 -0.01822 -0.02737 -1.11927 D17 3.10386 -0.00002 -0.00843 0.00238 -0.00602 3.09784 D18 -0.04871 0.00019 -0.00011 0.00976 0.00963 -0.03908 D19 -0.00280 -0.00033 -0.00734 -0.01315 -0.02047 -0.02328 D20 3.12781 -0.00012 0.00098 -0.00577 -0.00483 3.12299 D21 -3.10386 0.00002 0.00843 -0.00238 0.00602 -3.09784 D22 0.04871 -0.00019 0.00011 -0.00976 -0.00963 0.03908 D23 0.00280 0.00033 0.00734 0.01315 0.02047 0.02328 D24 -3.12781 0.00012 -0.00098 0.00577 0.00483 -3.12299 D25 0.00719 -0.00003 0.00719 -0.00127 0.00594 0.01313 D26 3.13478 0.00028 -0.00380 0.01245 0.00866 -3.13974 D27 -3.12375 -0.00024 -0.00076 -0.00847 -0.00925 -3.13300 D28 0.00385 0.00007 -0.01175 0.00526 -0.00654 -0.00269 D29 -0.01064 0.00039 -0.00621 0.01544 0.00925 -0.00139 D30 -3.13858 0.00009 0.00455 0.00206 0.00658 -3.13200 D31 0.01064 -0.00039 0.00621 -0.01544 -0.00925 0.00139 D32 3.13858 -0.00009 -0.00455 -0.00206 -0.00658 3.13200 D33 -0.00719 0.00003 -0.00719 0.00127 -0.00594 -0.01313 D34 3.12375 0.00024 0.00076 0.00847 0.00925 3.13300 D35 -3.13478 -0.00028 0.00380 -0.01245 -0.00866 3.13974 D36 -0.00385 -0.00007 0.01175 -0.00526 0.00654 0.00269 Item Value Threshold Converged? Maximum Force 0.005617 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.081319 0.001800 NO RMS Displacement 0.023237 0.001200 NO Predicted change in Energy=-3.435079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022724 -0.000874 -0.036159 2 7 0 0.040290 -0.131205 1.415983 3 6 0 1.287220 -0.082953 2.033797 4 6 0 2.432134 0.419557 1.375886 5 6 0 3.640434 0.490634 2.064277 6 7 0 3.829174 0.100489 3.332954 7 6 0 2.741790 -0.387771 3.946611 8 6 0 1.481731 -0.509442 3.366637 9 1 0 0.674389 -0.926217 3.954239 10 1 0 2.882002 -0.717483 4.974974 11 1 0 4.517248 0.880934 1.549726 12 1 0 2.395896 0.756518 0.348306 13 6 0 -1.002105 -0.958198 2.015290 14 1 0 -1.189650 -0.650462 3.046874 15 1 0 -1.928345 -0.812276 1.455671 16 1 0 -0.755131 -2.031784 2.013264 17 1 0 0.435338 0.937928 -0.356888 18 1 0 0.475926 -0.828452 -0.565356 19 1 0 -1.071492 0.025279 -0.339126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459340 0.000000 3 C 2.451001 1.392428 0.000000 4 C 2.863034 2.454764 1.412867 0.000000 5 C 4.251134 3.710527 2.422302 1.392452 0.000000 6 N 5.118429 4.252541 2.860593 2.425621 1.340663 7 C 4.863608 3.710527 2.422302 2.712249 2.263259 8 C 3.755136 2.454764 1.412867 2.393616 2.712249 9 H 4.155177 2.734386 2.185121 3.398335 3.791681 10 H 5.836301 4.591891 3.405361 3.801141 3.241439 11 H 4.889167 4.591891 3.405361 2.142612 1.088990 12 H 2.563431 2.734386 2.185121 1.082024 2.136382 13 C 2.466597 1.459340 2.451001 3.755136 4.863608 14 H 3.359876 2.107648 2.735557 4.129704 5.059378 15 H 2.552513 2.083496 3.347536 4.531838 5.751459 16 H 2.976768 2.145143 2.823042 4.071116 5.068155 17 H 1.092721 2.107648 2.735557 2.694143 4.041627 18 H 1.101630 2.145143 2.823042 3.025343 4.320772 19 H 1.091965 2.083496 3.347536 3.920729 5.309910 6 7 8 9 10 6 N 0.000000 7 C 1.340663 0.000000 8 C 2.425621 1.392452 0.000000 9 H 3.375320 2.136382 1.082024 0.000000 10 H 2.064569 1.088990 2.142612 2.441111 0.000000 11 H 2.064569 3.241439 3.801141 4.880065 4.118409 12 H 3.375320 3.791681 3.398335 4.335658 4.880065 13 C 5.118429 4.251134 2.863034 2.563431 4.889167 14 H 5.082751 4.041627 2.694143 2.091409 4.505597 15 H 6.124243 5.309910 3.920729 3.609716 5.961033 16 H 5.225325 4.320772 3.025343 2.652017 4.871124 17 H 5.082751 5.059378 4.129704 4.702977 6.095515 18 H 5.225325 5.068155 4.071116 4.525007 6.041256 19 H 6.124243 5.751459 4.531838 4.731430 6.664943 11 12 13 14 15 11 H 0.000000 12 H 2.441111 0.000000 13 C 5.836301 4.155177 0.000000 14 H 6.095515 4.702977 1.092721 0.000000 15 H 6.664943 4.731430 1.091965 1.761755 0.000000 16 H 6.041256 4.525007 1.101630 1.779103 1.781724 17 H 4.505597 2.091409 3.359876 4.092573 3.454791 18 H 4.871124 2.652017 2.976768 3.981712 3.140913 19 H 5.961033 3.609716 2.552513 3.454791 2.158007 16 17 18 19 16 H 0.000000 17 H 3.981712 0.000000 18 H 3.100451 1.779103 0.000000 19 H 3.140913 1.761755 1.781724 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050118 2.288898 1.233298 2 7 0 -0.231832 1.561470 0.000000 3 6 0 -0.095077 0.175773 0.000000 4 6 0 -0.034300 -0.572658 1.196808 5 6 0 0.050118 -1.961019 1.131629 6 7 0 0.094565 -2.678527 0.000000 7 6 0 0.050118 -1.961019 -1.131629 8 6 0 -0.034300 -0.572658 -1.196808 9 1 0 -0.055847 -0.095761 -2.167829 10 1 0 0.094764 -2.529799 -2.059205 11 1 0 0.094764 -2.529799 2.059205 12 1 0 -0.055847 -0.095761 2.167829 13 6 0 0.050118 2.288898 -1.233298 14 1 0 -0.582617 1.924570 -2.046287 15 1 0 -0.188373 3.343272 -1.079004 16 1 0 1.102127 2.208768 -1.550225 17 1 0 -0.582617 1.924570 2.046287 18 1 0 1.102127 2.208768 1.550225 19 1 0 -0.188373 3.343272 1.079004 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6227613 1.2112790 0.9217917 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1865676888 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.71D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001239 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.256788559 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069086 0.000983100 0.002043358 2 7 0.002556491 -0.003657606 -0.000486356 3 6 -0.003021843 0.000759694 -0.001088139 4 6 0.001255452 -0.000114183 0.002528240 5 6 -0.001476496 -0.000881752 -0.000300298 6 7 -0.001231846 0.000163366 -0.000511859 7 6 -0.000937515 -0.000354909 -0.001429270 8 6 0.002564588 0.001165469 -0.000213926 9 1 -0.000291737 -0.000394473 0.000288550 10 1 0.000224683 0.000068361 0.000445652 11 1 0.000427104 0.000266224 0.000021653 12 1 0.000112405 0.000000568 -0.000557983 13 6 0.000999253 0.002027379 -0.000194426 14 1 -0.000501603 0.000237395 0.000332099 15 1 -0.000388112 -0.000301557 0.000008266 16 1 0.000055447 -0.000223726 -0.000029519 17 1 -0.000197272 0.000534872 -0.000305365 18 1 0.000087422 -0.000192471 -0.000096495 19 1 -0.000167335 -0.000085752 -0.000454182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657606 RMS 0.001090496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466931 RMS 0.000534934 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.81D-04 DEPred=-3.44D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4186D+00 5.8652D-01 Trust test= 1.40D+00 RLast= 1.96D-01 DXMaxT set to 8.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00589 0.00925 0.01101 0.01614 0.02384 Eigenvalues --- 0.02750 0.02798 0.02893 0.02927 0.03093 Eigenvalues --- 0.03129 0.03354 0.07118 0.07167 0.07618 Eigenvalues --- 0.07624 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16181 Eigenvalues --- 0.16408 0.21711 0.21998 0.22607 0.23762 Eigenvalues --- 0.24793 0.24994 0.32070 0.32089 0.32162 Eigenvalues --- 0.32175 0.32210 0.32443 0.33266 0.33413 Eigenvalues --- 0.33422 0.34041 0.37219 0.37595 0.42576 Eigenvalues --- 0.50512 0.52738 0.55394 0.60373 0.75694 Eigenvalues --- 0.75957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.37808373D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83849 -0.83849 Iteration 1 RMS(Cart)= 0.02847630 RMS(Int)= 0.00090792 Iteration 2 RMS(Cart)= 0.00124253 RMS(Int)= 0.00062073 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00062073 ClnCor: largest displacement from symmetrization is 6.60D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75775 -0.00106 -0.00277 -0.00288 -0.00565 2.75210 R2 2.06494 0.00047 0.00136 0.00043 0.00179 2.06673 R3 2.08178 0.00023 0.00051 0.00006 0.00057 2.08235 R4 2.06351 0.00028 -0.00058 0.00060 0.00003 2.06354 R5 2.63131 -0.00247 -0.01366 -0.00214 -0.01581 2.61550 R6 2.75775 -0.00106 -0.00277 -0.00288 -0.00565 2.75210 R7 2.66993 -0.00037 0.00257 -0.00050 0.00207 2.67200 R8 2.66993 -0.00037 0.00257 -0.00050 0.00207 2.67200 R9 2.63135 -0.00178 -0.00324 -0.00132 -0.00455 2.62680 R10 2.04473 0.00053 0.00006 0.00116 0.00122 2.04595 R11 2.53349 -0.00112 0.00652 -0.00370 0.00282 2.53631 R12 2.05789 0.00043 0.00118 -0.00011 0.00107 2.05896 R13 2.53349 -0.00112 0.00652 -0.00370 0.00282 2.53631 R14 2.63135 -0.00178 -0.00324 -0.00132 -0.00455 2.62680 R15 2.05789 0.00043 0.00118 -0.00011 0.00107 2.05896 R16 2.04473 0.00053 0.00006 0.00116 0.00122 2.04595 R17 2.06494 0.00047 0.00136 0.00043 0.00179 2.06673 R18 2.06351 0.00028 -0.00058 0.00060 0.00003 2.06354 R19 2.08178 0.00023 0.00051 0.00006 0.00057 2.08235 A1 1.92911 0.00027 -0.00096 0.00246 0.00149 1.93059 A2 1.97292 -0.00015 -0.00142 0.00052 -0.00090 1.97201 A3 1.89620 0.00046 -0.00060 0.00359 0.00299 1.89920 A4 1.89090 0.00003 -0.00251 0.00073 -0.00178 1.88912 A5 1.87612 -0.00038 0.00534 -0.00479 0.00054 1.87666 A6 1.89595 -0.00025 0.00058 -0.00293 -0.00235 1.89360 A7 2.06812 -0.00013 0.01310 0.00477 0.01453 2.08266 A8 2.01353 0.00061 0.01569 0.00793 0.02043 2.03396 A9 2.06812 -0.00013 0.01310 0.00477 0.01453 2.08266 A10 2.13104 0.00040 -0.00087 0.00259 0.00169 2.13273 A11 2.13104 0.00040 -0.00087 0.00259 0.00169 2.13273 A12 2.02093 -0.00080 0.00204 -0.00520 -0.00323 2.01770 A13 2.08418 0.00040 -0.00116 0.00286 0.00165 2.08583 A14 2.12451 -0.00011 0.00032 -0.00165 -0.00134 2.12316 A15 2.07449 -0.00029 0.00087 -0.00117 -0.00032 2.07417 A16 2.18357 -0.00011 0.00139 0.00014 0.00150 2.18507 A17 2.07531 0.00028 0.00021 0.00183 0.00205 2.07736 A18 2.02426 -0.00016 -0.00158 -0.00197 -0.00354 2.02072 A19 2.00970 0.00022 -0.00267 -0.00065 -0.00335 2.00636 A20 2.18357 -0.00011 0.00139 0.00014 0.00150 2.18507 A21 2.02426 -0.00016 -0.00158 -0.00197 -0.00354 2.02072 A22 2.07531 0.00028 0.00021 0.00183 0.00205 2.07736 A23 2.08418 0.00040 -0.00116 0.00286 0.00165 2.08583 A24 2.12451 -0.00011 0.00032 -0.00165 -0.00134 2.12316 A25 2.07449 -0.00029 0.00087 -0.00117 -0.00032 2.07417 A26 1.92911 0.00027 -0.00096 0.00246 0.00149 1.93059 A27 1.89620 0.00046 -0.00060 0.00359 0.00299 1.89920 A28 1.97292 -0.00015 -0.00142 0.00052 -0.00090 1.97201 A29 1.87612 -0.00038 0.00534 -0.00479 0.00054 1.87666 A30 1.89090 0.00003 -0.00251 0.00073 -0.00178 1.88912 A31 1.89595 -0.00025 0.00058 -0.00293 -0.00235 1.89360 D1 -1.00353 0.00008 0.02791 -0.00758 0.02055 -0.98299 D2 2.67723 -0.00051 -0.04607 -0.04128 -0.08758 2.58965 D3 1.11927 0.00021 0.02295 -0.00448 0.01869 1.13796 D4 -1.48315 -0.00039 -0.05104 -0.03818 -0.08943 -1.57259 D5 -3.05809 0.00012 0.02234 -0.00534 0.01722 -3.04087 D6 0.62267 -0.00048 -0.05164 -0.03904 -0.09091 0.53177 D7 0.28892 -0.00047 -0.04509 -0.01761 -0.06271 0.22621 D8 -2.87443 -0.00037 -0.03215 -0.01812 -0.05026 -2.92469 D9 2.87443 0.00037 0.03215 0.01812 0.05026 2.92469 D10 -0.28892 0.00047 0.04509 0.01761 0.06271 -0.22621 D11 -2.67723 0.00051 0.04607 0.04128 0.08758 -2.58965 D12 -0.62267 0.00048 0.05164 0.03904 0.09091 -0.53177 D13 1.48315 0.00039 0.05104 0.03818 0.08943 1.57259 D14 1.00353 -0.00008 -0.02791 0.00758 -0.02055 0.98299 D15 3.05809 -0.00012 -0.02234 0.00534 -0.01722 3.04087 D16 -1.11927 -0.00021 -0.02295 0.00448 -0.01869 -1.13796 D17 3.09784 0.00014 -0.00505 0.00693 0.00188 3.09972 D18 -0.03908 0.00001 0.00807 -0.00425 0.00382 -0.03526 D19 -0.02328 0.00003 -0.01717 0.00732 -0.00985 -0.03313 D20 3.12299 -0.00011 -0.00405 -0.00385 -0.00791 3.11507 D21 -3.09784 -0.00014 0.00505 -0.00693 -0.00188 -3.09972 D22 0.03908 -0.00001 -0.00807 0.00425 -0.00382 0.03526 D23 0.02328 -0.00003 0.01717 -0.00732 0.00985 0.03313 D24 -3.12299 0.00011 0.00405 0.00385 0.00791 -3.11507 D25 0.01313 -0.00008 0.00498 -0.00267 0.00230 0.01543 D26 -3.13974 0.00007 0.00726 -0.00365 0.00360 -3.13614 D27 -3.13300 0.00005 -0.00776 0.00818 0.00041 -3.13259 D28 -0.00269 0.00020 -0.00548 0.00720 0.00171 -0.00098 D29 -0.00139 0.00014 0.00775 -0.00219 0.00556 0.00416 D30 -3.13200 -0.00001 0.00552 -0.00125 0.00426 -3.12774 D31 0.00139 -0.00014 -0.00775 0.00219 -0.00556 -0.00416 D32 3.13200 0.00001 -0.00552 0.00125 -0.00426 3.12774 D33 -0.01313 0.00008 -0.00498 0.00267 -0.00230 -0.01543 D34 3.13300 -0.00005 0.00776 -0.00818 -0.00041 3.13259 D35 3.13974 -0.00007 -0.00726 0.00365 -0.00360 3.13614 D36 0.00269 -0.00020 0.00548 -0.00720 -0.00171 0.00098 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.096390 0.001800 NO RMS Displacement 0.028454 0.001200 NO Predicted change in Energy=-2.280619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022818 0.004980 -0.039920 2 7 0 0.060084 -0.181211 1.402098 3 6 0 1.293718 -0.107794 2.025307 4 6 0 2.439092 0.401684 1.371212 5 6 0 3.639134 0.496436 2.066297 6 7 0 3.826173 0.121783 3.341458 7 6 0 2.740446 -0.382012 3.948723 8 6 0 1.488916 -0.527092 3.361487 9 1 0 0.684292 -0.955221 3.945835 10 1 0 2.880693 -0.703023 4.980427 11 1 0 4.515496 0.894961 1.556105 12 1 0 2.406065 0.727775 0.339344 13 6 0 -1.006458 -0.956507 2.020450 14 1 0 -1.197885 -0.604787 3.038173 15 1 0 -1.923896 -0.814577 1.445486 16 1 0 -0.784700 -2.035004 2.064271 17 1 0 0.409875 0.966764 -0.329504 18 1 0 0.490361 -0.788659 -0.606521 19 1 0 -1.074463 0.015725 -0.333768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456350 0.000000 3 C 2.451764 1.384064 0.000000 4 C 2.865252 2.449571 1.413962 0.000000 5 C 4.252948 3.702697 2.422343 1.390043 0.000000 6 N 5.124656 4.246923 2.863266 2.425739 1.342157 7 C 4.867717 3.702697 2.422343 2.710823 2.263370 8 C 3.760054 2.449571 1.413962 2.393043 2.710823 9 H 4.160317 2.731177 2.185855 3.398412 3.790918 10 H 5.842561 4.586127 3.406688 3.800240 3.241310 11 H 4.892408 4.586127 3.406688 2.142186 1.089555 12 H 2.562371 2.731177 2.185855 1.082671 2.134559 13 C 2.477323 1.456350 2.451764 3.760054 4.867717 14 H 3.350710 2.106809 2.735139 4.125451 5.055095 15 H 2.547980 2.083078 3.344963 4.529953 5.749040 16 H 3.028138 2.142121 2.834692 4.100075 5.096910 17 H 1.093669 2.106809 2.735139 2.707299 4.048355 18 H 1.101931 2.142121 2.834692 3.020910 4.325528 19 H 1.091980 2.083078 3.344963 3.924410 5.311252 6 7 8 9 10 6 N 0.000000 7 C 1.342157 0.000000 8 C 2.425739 1.390043 0.000000 9 H 3.375889 2.134559 1.082671 0.000000 10 H 2.064087 1.089555 2.142186 2.440934 0.000000 11 H 2.064087 3.241310 3.800240 4.879765 4.117295 12 H 3.375889 3.790918 3.398412 4.336330 4.879765 13 C 5.124656 4.252948 2.865252 2.562371 4.892408 14 H 5.085376 4.048355 2.707299 2.118784 4.518495 15 H 6.126563 5.311252 3.924410 3.615823 5.965930 16 H 5.248151 4.325528 3.020910 2.619953 4.869624 17 H 5.085376 5.055095 4.125451 4.695515 6.090032 18 H 5.248151 5.096910 4.100075 4.559528 6.077417 19 H 6.126563 5.749040 4.529953 4.727681 6.663372 11 12 13 14 15 11 H 0.000000 12 H 2.440934 0.000000 13 C 5.842561 4.160317 0.000000 14 H 6.090032 4.695515 1.093669 0.000000 15 H 6.663372 4.727681 1.091980 1.762882 0.000000 16 H 6.077417 4.559528 1.101931 1.778968 1.780479 17 H 4.518495 2.118784 3.350710 4.049186 3.430780 18 H 4.869624 2.619953 3.028138 4.020918 3.168603 19 H 5.965930 3.615823 2.547980 3.430780 2.139318 16 17 18 19 16 H 0.000000 17 H 4.020918 0.000000 18 H 3.211275 1.778968 0.000000 19 H 3.168603 1.762882 1.780479 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038377 2.290868 1.238662 2 7 0 -0.183577 1.557786 0.000000 3 6 0 -0.074548 0.178023 0.000000 4 6 0 -0.020756 -0.573464 1.196521 5 6 0 0.038377 -1.960734 1.131685 6 7 0 0.066650 -2.681758 0.000000 7 6 0 0.038377 -1.960734 -1.131685 8 6 0 -0.020756 -0.573464 -1.196521 9 1 0 -0.030435 -0.095978 -2.168165 10 1 0 0.074389 -2.532200 -2.058647 11 1 0 0.074389 -2.532200 2.058647 12 1 0 -0.030435 -0.095978 2.168165 13 6 0 0.038377 2.290868 -1.238662 14 1 0 -0.631470 1.930692 -2.024593 15 1 0 -0.189994 3.345243 -1.069659 16 1 0 1.074413 2.212057 -1.605637 17 1 0 -0.631470 1.930692 2.024593 18 1 0 1.074413 2.212057 1.605637 19 1 0 -0.189994 3.345243 1.069659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6221307 1.2113820 0.9204245 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2425126836 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.70D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001494 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257083999 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501522 0.000387233 0.000836952 2 7 -0.000532564 -0.001505491 -0.000956799 3 6 0.000496704 -0.000371586 0.000063728 4 6 -0.000430787 0.000369646 0.000904115 5 6 0.000769028 -0.000819957 0.001621567 6 7 -0.002537275 -0.000267639 -0.001336214 7 6 0.001850243 0.000236907 -0.000643188 8 6 0.000188247 0.000974739 -0.000392539 9 1 -0.000183437 -0.000266831 0.000049950 10 1 -0.000133039 0.000086558 0.000119566 11 1 -0.000038800 0.000178675 -0.000077831 12 1 -0.000010368 -0.000097659 -0.000312567 13 6 0.000776812 0.000656323 0.000260319 14 1 -0.000374795 0.000192307 0.000272824 15 1 -0.000174672 -0.000231348 0.000044216 16 1 -0.000010097 0.000061696 0.000036337 17 1 -0.000135700 0.000426017 -0.000227994 18 1 -0.000001930 0.000069680 0.000019229 19 1 -0.000019090 -0.000079270 -0.000281672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537275 RMS 0.000667528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862202 RMS 0.000387586 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.95D-04 DEPred=-2.28D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 1.4186D+00 7.6345D-01 Trust test= 1.30D+00 RLast= 2.54D-01 DXMaxT set to 8.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00356 0.00925 0.01148 0.01614 0.02391 Eigenvalues --- 0.02764 0.02798 0.02927 0.02937 0.03092 Eigenvalues --- 0.03127 0.03367 0.07120 0.07170 0.07592 Eigenvalues --- 0.07597 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16073 0.16246 Eigenvalues --- 0.16373 0.21996 0.22809 0.23259 0.23762 Eigenvalues --- 0.24999 0.25453 0.32070 0.32103 0.32152 Eigenvalues --- 0.32175 0.32210 0.32415 0.33266 0.33412 Eigenvalues --- 0.33422 0.34049 0.37219 0.37509 0.43423 Eigenvalues --- 0.50502 0.52780 0.55396 0.61408 0.75949 Eigenvalues --- 0.77467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.65636215D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67379 -0.78878 0.11499 Iteration 1 RMS(Cart)= 0.02337784 RMS(Int)= 0.00057775 Iteration 2 RMS(Cart)= 0.00075206 RMS(Int)= 0.00035141 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00035141 ClnCor: largest displacement from symmetrization is 5.46D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75210 -0.00026 -0.00343 0.00023 -0.00320 2.74890 R2 2.06673 0.00038 0.00102 0.00135 0.00237 2.06911 R3 2.08235 -0.00006 0.00031 -0.00060 -0.00029 2.08206 R4 2.06354 0.00009 0.00010 -0.00014 -0.00005 2.06350 R5 2.61550 -0.00003 -0.00878 0.00073 -0.00805 2.60745 R6 2.75210 -0.00026 -0.00343 0.00023 -0.00320 2.74890 R7 2.67200 -0.00056 0.00104 -0.00077 0.00028 2.67228 R8 2.67200 -0.00056 0.00104 -0.00077 0.00028 2.67228 R9 2.62680 -0.00014 -0.00262 0.00072 -0.00190 2.62490 R10 2.04595 0.00027 0.00082 0.00035 0.00117 2.04712 R11 2.53631 -0.00186 0.00101 -0.00190 -0.00089 2.53542 R12 2.05896 0.00007 0.00056 -0.00016 0.00040 2.05936 R13 2.53631 -0.00186 0.00101 -0.00190 -0.00089 2.53542 R14 2.62680 -0.00014 -0.00262 0.00072 -0.00190 2.62490 R15 2.05896 0.00007 0.00056 -0.00016 0.00040 2.05936 R16 2.04595 0.00027 0.00082 0.00035 0.00117 2.04712 R17 2.06673 0.00038 0.00102 0.00135 0.00237 2.06911 R18 2.06354 0.00009 0.00010 -0.00014 -0.00005 2.06350 R19 2.08235 -0.00006 0.00031 -0.00060 -0.00029 2.08206 A1 1.93059 0.00020 0.00113 0.00084 0.00197 1.93256 A2 1.97201 -0.00007 -0.00041 -0.00049 -0.00090 1.97111 A3 1.89920 0.00030 0.00210 0.00088 0.00298 1.90217 A4 1.88912 -0.00002 -0.00086 -0.00059 -0.00145 1.88768 A5 1.87666 -0.00026 -0.00037 0.00003 -0.00035 1.87631 A6 1.89360 -0.00017 -0.00166 -0.00068 -0.00234 1.89126 A7 2.08266 -0.00059 0.00799 -0.00178 0.00432 2.08698 A8 2.03396 0.00129 0.01162 0.00962 0.01953 2.05349 A9 2.08266 -0.00059 0.00799 -0.00178 0.00432 2.08698 A10 2.13273 0.00009 0.00126 -0.00125 0.00000 2.13273 A11 2.13273 0.00009 0.00126 -0.00125 0.00000 2.13273 A12 2.01770 -0.00017 -0.00246 0.00248 0.00002 2.01772 A13 2.08583 -0.00007 0.00127 -0.00127 0.00000 2.08583 A14 2.12316 -0.00001 -0.00095 -0.00020 -0.00115 2.12202 A15 2.07417 0.00008 -0.00033 0.00150 0.00116 2.07534 A16 2.18507 -0.00026 0.00082 -0.00155 -0.00072 2.18435 A17 2.07736 0.00002 0.00135 -0.00108 0.00027 2.07762 A18 2.02072 0.00024 -0.00217 0.00265 0.00048 2.02120 A19 2.00636 0.00083 -0.00189 0.00338 0.00149 2.00785 A20 2.18507 -0.00026 0.00082 -0.00155 -0.00072 2.18435 A21 2.02072 0.00024 -0.00217 0.00265 0.00048 2.02120 A22 2.07736 0.00002 0.00135 -0.00108 0.00027 2.07762 A23 2.08583 -0.00007 0.00127 -0.00127 0.00000 2.08583 A24 2.12316 -0.00001 -0.00095 -0.00020 -0.00115 2.12202 A25 2.07417 0.00008 -0.00033 0.00150 0.00116 2.07534 A26 1.93059 0.00020 0.00113 0.00084 0.00197 1.93256 A27 1.89920 0.00030 0.00210 0.00088 0.00298 1.90217 A28 1.97201 -0.00007 -0.00041 -0.00049 -0.00090 1.97111 A29 1.87666 -0.00026 -0.00037 0.00003 -0.00035 1.87631 A30 1.88912 -0.00002 -0.00086 -0.00059 -0.00145 1.88768 A31 1.89360 -0.00017 -0.00166 -0.00068 -0.00234 1.89126 D1 -0.98299 -0.00012 0.01002 -0.00745 0.00274 -0.98025 D2 2.58965 -0.00023 -0.05269 -0.02177 -0.07463 2.51502 D3 1.13796 -0.00004 0.00945 -0.00794 0.00167 1.13963 D4 -1.57259 -0.00015 -0.05326 -0.02227 -0.07570 -1.64829 D5 -3.04087 -0.00010 0.00854 -0.00851 0.00020 -3.04067 D6 0.53177 -0.00021 -0.05417 -0.02283 -0.07717 0.45459 D7 0.22621 -0.00027 -0.03607 -0.00768 -0.04353 0.18268 D8 -2.92469 -0.00030 -0.02946 -0.00986 -0.03909 -2.96378 D9 2.92469 0.00030 0.02946 0.00986 0.03909 2.96378 D10 -0.22621 0.00027 0.03607 0.00768 0.04353 -0.18268 D11 -2.58965 0.00023 0.05269 0.02177 0.07463 -2.51502 D12 -0.53177 0.00021 0.05417 0.02283 0.07717 -0.45459 D13 1.57259 0.00015 0.05326 0.02227 0.07570 1.64829 D14 0.98299 0.00012 -0.01002 0.00745 -0.00274 0.98025 D15 3.04087 0.00010 -0.00854 0.00851 -0.00020 3.04067 D16 -1.13796 0.00004 -0.00945 0.00794 -0.00167 -1.13963 D17 3.09972 0.00017 0.00196 0.00514 0.00709 3.10682 D18 -0.03526 -0.00003 0.00147 -0.00057 0.00090 -0.03436 D19 -0.03313 0.00020 -0.00428 0.00720 0.00292 -0.03021 D20 3.11507 -0.00001 -0.00478 0.00149 -0.00327 3.11180 D21 -3.09972 -0.00017 -0.00196 -0.00514 -0.00709 -3.10682 D22 0.03526 0.00003 -0.00147 0.00057 -0.00090 0.03436 D23 0.03313 -0.00020 0.00428 -0.00720 -0.00292 0.03021 D24 -3.11507 0.00001 0.00478 -0.00149 0.00327 -3.11180 D25 0.01543 -0.00011 0.00086 -0.00387 -0.00300 0.01243 D26 -3.13614 0.00000 0.00143 -0.00063 0.00080 -3.13535 D27 -3.13259 0.00009 0.00134 0.00167 0.00302 -3.12957 D28 -0.00098 0.00020 0.00191 0.00491 0.00682 0.00584 D29 0.00416 0.00002 0.00268 0.00000 0.00268 0.00685 D30 -3.12774 -0.00008 0.00211 -0.00312 -0.00100 -3.12874 D31 -0.00416 -0.00002 -0.00268 0.00000 -0.00268 -0.00685 D32 3.12774 0.00008 -0.00211 0.00312 0.00100 3.12874 D33 -0.01543 0.00011 -0.00086 0.00387 0.00300 -0.01243 D34 3.13259 -0.00009 -0.00134 -0.00167 -0.00302 3.12957 D35 3.13614 0.00000 -0.00143 0.00063 -0.00080 3.13535 D36 0.00098 -0.00020 -0.00191 -0.00491 -0.00682 -0.00584 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.098512 0.001800 NO RMS Displacement 0.023427 0.001200 NO Predicted change in Energy=-8.292753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019326 0.011373 -0.042449 2 7 0 0.071698 -0.215890 1.391459 3 6 0 1.297196 -0.124968 2.018953 4 6 0 2.440870 0.391801 1.367288 5 6 0 3.637237 0.496520 2.065263 6 7 0 3.821373 0.128385 3.342248 7 6 0 2.738438 -0.382036 3.947922 8 6 0 1.490589 -0.537079 3.357785 9 1 0 0.686896 -0.972650 3.939050 10 1 0 2.877364 -0.696811 4.981944 11 1 0 4.512305 0.901308 1.557336 12 1 0 2.408738 0.710413 0.332413 13 6 0 -1.007707 -0.954749 2.027853 14 1 0 -1.207183 -0.562665 3.030520 15 1 0 -1.918896 -0.830072 1.439161 16 1 0 -0.796453 -2.032453 2.116402 17 1 0 0.385472 0.994121 -0.305517 18 1 0 0.515958 -0.749600 -0.632625 19 1 0 -1.070442 -0.000726 -0.338044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454656 0.000000 3 C 2.449734 1.379806 0.000000 4 C 2.860882 2.445987 1.414110 0.000000 5 C 4.248326 3.697920 2.421608 1.389039 0.000000 6 N 5.120628 4.240774 2.861252 2.423972 1.341685 7 C 4.866528 3.697920 2.421608 2.710543 2.263649 8 C 3.760616 2.445987 1.414110 2.393309 2.710543 9 H 4.161656 2.727888 2.185819 3.398840 3.791313 10 H 5.842676 4.581990 3.406355 3.800177 3.241678 11 H 4.887430 4.581990 3.406355 2.141625 1.089764 12 H 2.554344 2.727888 2.185819 1.083288 2.134884 13 C 2.489265 1.454656 2.449734 3.760616 4.866528 14 H 3.344198 2.107679 2.736195 4.121364 5.051931 15 H 2.551777 2.083736 3.343139 4.528322 5.746518 16 H 3.072750 2.139890 2.833967 4.113203 5.104502 17 H 1.094925 2.107679 2.736195 2.717670 4.054896 18 H 1.101779 2.139890 2.833967 3.001289 4.309734 19 H 1.091956 2.083736 3.343139 3.923206 5.308991 6 7 8 9 10 6 N 0.000000 7 C 1.341685 0.000000 8 C 2.423972 1.389039 0.000000 9 H 3.375411 2.134884 1.083288 0.000000 10 H 2.064148 1.089764 2.141625 2.441694 0.000000 11 H 2.064148 3.241678 3.800177 4.880372 4.117640 12 H 3.375411 3.791313 3.398840 4.336505 4.880372 13 C 5.120628 4.248326 2.860882 2.554344 4.887430 14 H 5.085381 4.054896 2.717670 2.140339 4.528751 15 H 6.122995 5.308991 3.923206 3.613851 5.964326 16 H 5.243686 4.309734 3.001289 2.577897 4.846876 17 H 5.085381 5.051931 4.121364 4.687792 6.084902 18 H 5.243686 5.104502 4.113203 4.580304 6.091176 19 H 6.122995 5.746518 4.528322 4.725082 6.661230 11 12 13 14 15 11 H 0.000000 12 H 2.441694 0.000000 13 C 5.842676 4.161656 0.000000 14 H 6.084902 4.687792 1.094925 0.000000 15 H 6.661230 4.725082 1.091956 1.763651 0.000000 16 H 6.091176 4.580304 1.101779 1.778929 1.778835 17 H 4.528751 2.140339 3.344198 4.011144 3.417850 18 H 4.846876 2.577897 3.072750 4.052505 3.198013 19 H 5.964326 3.613851 2.551777 3.417850 2.136855 16 17 18 19 16 H 0.000000 17 H 4.052505 0.000000 18 H 3.305342 1.778929 0.000000 19 H 3.198013 1.763651 1.778835 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031194 2.287672 1.244633 2 7 0 -0.149228 1.556671 0.000000 3 6 0 -0.060989 0.179690 0.000000 4 6 0 -0.015712 -0.572423 1.196655 5 6 0 0.031194 -1.959155 1.131824 6 7 0 0.051513 -2.679349 0.000000 7 6 0 0.031194 -1.959155 -1.131824 8 6 0 -0.015712 -0.572423 -1.196655 9 1 0 -0.017012 -0.093351 -2.168252 10 1 0 0.059953 -2.531377 -2.058820 11 1 0 0.059953 -2.531377 2.058820 12 1 0 -0.017012 -0.093351 2.168252 13 6 0 0.031194 2.287672 -1.244633 14 1 0 -0.673799 1.937219 -2.005572 15 1 0 -0.174723 3.345462 -1.068427 16 1 0 1.050496 2.195787 -1.652671 17 1 0 -0.673799 1.937219 2.005572 18 1 0 1.050496 2.195787 1.652671 19 1 0 -0.174723 3.345462 1.068427 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6141990 1.2145582 0.9210158 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4197477006 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.69D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001177 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257205268 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147490 0.000216203 0.000026632 2 7 -0.001391390 -0.000418000 -0.000859325 3 6 0.001754863 -0.000430457 0.000636912 4 6 -0.000817072 0.000222510 -0.000243893 5 6 0.001090811 -0.000358128 0.001690606 6 7 -0.001588642 -0.000315187 -0.000905517 7 6 0.001973822 0.000504996 -0.000158984 8 6 -0.000789102 0.000249849 -0.000302479 9 1 0.000059514 0.000010847 -0.000083031 10 1 -0.000089239 0.000027372 -0.000029091 11 1 -0.000088751 0.000027849 -0.000030114 12 1 -0.000017433 -0.000064366 0.000078145 13 6 0.000051939 0.000122804 0.000226777 14 1 -0.000178121 0.000108788 -0.000051102 15 1 -0.000005712 -0.000113965 -0.000084842 16 1 0.000063851 0.000134813 0.000053090 17 1 -0.000189238 0.000097922 -0.000027816 18 1 0.000037231 0.000108793 0.000108848 19 1 -0.000024821 -0.000132643 -0.000044816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973822 RMS 0.000595745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610029 RMS 0.000307695 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.21D-04 DEPred=-8.29D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.4186D+00 6.1661D-01 Trust test= 1.46D+00 RLast= 2.06D-01 DXMaxT set to 8.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00925 0.01287 0.01614 0.02391 Eigenvalues --- 0.02768 0.02799 0.02905 0.02927 0.03092 Eigenvalues --- 0.03120 0.03376 0.07119 0.07165 0.07565 Eigenvalues --- 0.07569 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16091 0.16241 Eigenvalues --- 0.16439 0.21997 0.23513 0.23612 0.24024 Eigenvalues --- 0.25000 0.25268 0.32070 0.32084 0.32173 Eigenvalues --- 0.32175 0.32210 0.32407 0.33266 0.33422 Eigenvalues --- 0.33462 0.34021 0.37219 0.37579 0.46161 Eigenvalues --- 0.50503 0.52776 0.55396 0.64957 0.75105 Eigenvalues --- 0.75952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.44829444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53317 -0.23207 -0.53736 0.23627 Iteration 1 RMS(Cart)= 0.02417331 RMS(Int)= 0.00055047 Iteration 2 RMS(Cart)= 0.00068505 RMS(Int)= 0.00019445 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019445 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74890 -0.00001 -0.00263 0.00017 -0.00246 2.74644 R2 2.06911 0.00002 0.00142 0.00022 0.00164 2.07075 R3 2.08206 -0.00011 -0.00012 -0.00042 -0.00054 2.08152 R4 2.06350 0.00004 0.00015 -0.00007 0.00008 2.06358 R5 2.60745 0.00161 -0.00520 0.00331 -0.00189 2.60556 R6 2.74890 -0.00001 -0.00263 0.00017 -0.00246 2.74644 R7 2.67228 -0.00026 0.00005 0.00001 0.00006 2.67234 R8 2.67228 -0.00026 0.00005 0.00001 0.00006 2.67234 R9 2.62490 0.00070 -0.00147 0.00142 -0.00005 2.62486 R10 2.04712 -0.00009 0.00097 -0.00069 0.00028 2.04740 R11 2.53542 -0.00135 -0.00146 -0.00058 -0.00205 2.53337 R12 2.05936 -0.00005 0.00020 0.00004 0.00024 2.05959 R13 2.53542 -0.00135 -0.00146 -0.00058 -0.00205 2.53337 R14 2.62490 0.00070 -0.00147 0.00142 -0.00005 2.62486 R15 2.05936 -0.00005 0.00020 0.00004 0.00024 2.05959 R16 2.04712 -0.00009 0.00097 -0.00069 0.00028 2.04740 R17 2.06911 0.00002 0.00142 0.00022 0.00164 2.07075 R18 2.06350 0.00004 0.00015 -0.00007 0.00008 2.06358 R19 2.08206 -0.00011 -0.00012 -0.00042 -0.00054 2.08152 A1 1.93256 0.00010 0.00177 0.00027 0.00203 1.93459 A2 1.97111 -0.00009 -0.00035 -0.00115 -0.00150 1.96961 A3 1.90217 0.00000 0.00266 -0.00122 0.00143 1.90360 A4 1.88768 0.00004 -0.00060 0.00009 -0.00050 1.88717 A5 1.87631 -0.00005 -0.00153 0.00165 0.00011 1.87642 A6 1.89126 0.00000 -0.00212 0.00053 -0.00159 1.88968 A7 2.08698 -0.00009 0.00299 0.00074 0.00272 2.08970 A8 2.05349 0.00019 0.01214 0.00178 0.01307 2.06657 A9 2.08698 -0.00009 0.00299 0.00074 0.00272 2.08970 A10 2.13273 0.00008 0.00076 -0.00077 -0.00001 2.13272 A11 2.13273 0.00008 0.00076 -0.00077 -0.00001 2.13272 A12 2.01772 -0.00015 -0.00154 0.00154 0.00003 2.01775 A13 2.08583 -0.00010 0.00082 -0.00101 -0.00017 2.08566 A14 2.12202 0.00002 -0.00111 0.00026 -0.00086 2.12116 A15 2.07534 0.00008 0.00028 0.00075 0.00102 2.07636 A16 2.18435 -0.00005 -0.00032 -0.00034 -0.00066 2.18369 A17 2.07762 -0.00005 0.00070 -0.00079 -0.00010 2.07753 A18 2.02120 0.00010 -0.00037 0.00113 0.00076 2.02196 A19 2.00785 0.00046 0.00054 0.00122 0.00177 2.00961 A20 2.18435 -0.00005 -0.00032 -0.00034 -0.00066 2.18369 A21 2.02120 0.00010 -0.00037 0.00113 0.00076 2.02196 A22 2.07762 -0.00005 0.00070 -0.00079 -0.00010 2.07753 A23 2.08583 -0.00010 0.00082 -0.00101 -0.00017 2.08566 A24 2.12202 0.00002 -0.00111 0.00026 -0.00086 2.12116 A25 2.07534 0.00008 0.00028 0.00075 0.00102 2.07636 A26 1.93256 0.00010 0.00177 0.00027 0.00203 1.93459 A27 1.90217 0.00000 0.00266 -0.00122 0.00143 1.90360 A28 1.97111 -0.00009 -0.00035 -0.00115 -0.00150 1.96961 A29 1.87631 -0.00005 -0.00153 0.00165 0.00011 1.87642 A30 1.88768 0.00004 -0.00060 0.00009 -0.00050 1.88717 A31 1.89126 0.00000 -0.00212 0.00053 -0.00159 1.88968 D1 -0.98025 -0.00015 -0.00022 -0.01290 -0.01298 -0.99322 D2 2.51502 -0.00017 -0.05318 -0.02298 -0.07628 2.43874 D3 1.13963 -0.00009 0.00005 -0.01339 -0.01321 1.12643 D4 -1.64829 -0.00012 -0.05291 -0.02347 -0.07652 -1.72480 D5 -3.04067 -0.00015 -0.00101 -0.01432 -0.01520 -3.05587 D6 0.45459 -0.00017 -0.05397 -0.02440 -0.07851 0.37609 D7 0.18268 -0.00002 -0.02939 -0.00537 -0.03449 0.14819 D8 -2.96378 -0.00006 -0.02692 -0.00512 -0.03177 -2.99555 D9 2.96378 0.00006 0.02692 0.00512 0.03177 2.99555 D10 -0.18268 0.00002 0.02939 0.00537 0.03449 -0.14819 D11 -2.51502 0.00017 0.05318 0.02298 0.07628 -2.43874 D12 -0.45459 0.00017 0.05397 0.02440 0.07851 -0.37609 D13 1.64829 0.00012 0.05291 0.02347 0.07652 1.72480 D14 0.98025 0.00015 0.00022 0.01290 0.01298 0.99322 D15 3.04067 0.00015 0.00101 0.01432 0.01520 3.05587 D16 -1.13963 0.00009 -0.00005 0.01339 0.01321 -1.12643 D17 3.10682 0.00011 0.00577 0.00247 0.00823 3.11505 D18 -0.03436 0.00001 -0.00065 0.00268 0.00204 -0.03232 D19 -0.03021 0.00014 0.00343 0.00225 0.00568 -0.02453 D20 3.11180 0.00004 -0.00299 0.00246 -0.00051 3.11129 D21 -3.10682 -0.00011 -0.00577 -0.00247 -0.00823 -3.11505 D22 0.03436 -0.00001 0.00065 -0.00268 -0.00204 0.03232 D23 0.03021 -0.00014 -0.00343 -0.00225 -0.00568 0.02453 D24 -3.11180 -0.00004 0.00299 -0.00246 0.00051 -3.11129 D25 0.01243 -0.00005 -0.00231 -0.00096 -0.00327 0.00916 D26 -3.13535 -0.00004 -0.00054 -0.00015 -0.00069 -3.13604 D27 -3.12957 0.00005 0.00392 -0.00117 0.00276 -3.12680 D28 0.00584 0.00006 0.00570 -0.00036 0.00534 0.01118 D29 0.00685 -0.00005 0.00092 -0.00047 0.00045 0.00730 D30 -3.12874 -0.00006 -0.00081 -0.00125 -0.00205 -3.13079 D31 -0.00685 0.00005 -0.00092 0.00047 -0.00045 -0.00730 D32 3.12874 0.00006 0.00081 0.00125 0.00205 3.13079 D33 -0.01243 0.00005 0.00231 0.00096 0.00327 -0.00916 D34 3.12957 -0.00005 -0.00392 0.00117 -0.00276 3.12680 D35 3.13535 0.00004 0.00054 0.00015 0.00069 3.13604 D36 -0.00584 -0.00006 -0.00570 0.00036 -0.00534 -0.01118 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.100876 0.001800 NO RMS Displacement 0.024202 0.001200 NO Predicted change in Energy=-4.704696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018445 0.017453 -0.043732 2 7 0 0.079639 -0.242551 1.382809 3 6 0 1.300755 -0.138098 2.014524 4 6 0 2.442900 0.384618 1.364859 5 6 0 3.637800 0.493825 2.064610 6 7 0 3.819893 0.128279 3.341492 7 6 0 2.739222 -0.384514 3.946804 8 6 0 1.492588 -0.544291 3.355419 9 1 0 0.689516 -0.984019 3.934690 10 1 0 2.877204 -0.695340 4.982278 11 1 0 4.511962 0.902601 1.558051 12 1 0 2.411157 0.698847 0.328476 13 6 0 -1.009826 -0.951600 2.032852 14 1 0 -1.225551 -0.518132 3.015875 15 1 0 -1.911965 -0.853593 1.425398 16 1 0 -0.800574 -2.024330 2.169783 17 1 0 0.349498 1.021444 -0.283283 18 1 0 0.545889 -0.708192 -0.650570 19 1 0 -1.067537 -0.028183 -0.343374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453355 0.000000 3 C 2.449675 1.378804 0.000000 4 C 2.859573 2.445131 1.414140 0.000000 5 C 4.247371 3.696973 2.421490 1.389015 0.000000 6 N 5.119069 4.238332 2.859695 2.422581 1.340600 7 C 4.867308 3.696973 2.421490 2.710316 2.263090 8 C 3.762049 2.445131 1.414140 2.393386 2.710316 9 H 4.163172 2.726504 2.185459 3.398757 3.791253 10 H 5.844112 4.581220 3.406358 3.800086 3.241205 11 H 4.886081 4.581220 3.406358 2.141646 1.089889 12 H 2.550647 2.726504 2.185459 1.083438 2.135614 13 C 2.496819 1.453355 2.449675 3.762049 4.867308 14 H 3.332439 2.108642 2.743966 4.122904 5.057780 15 H 2.549997 2.083668 3.343736 4.527878 5.746653 16 H 3.111311 2.137484 2.827995 4.119594 5.104050 17 H 1.095794 2.108642 2.743966 2.739389 4.074790 18 H 1.101493 2.137484 2.827995 2.975708 4.286835 19 H 1.091998 2.083668 3.343736 3.925765 5.311409 6 7 8 9 10 6 N 0.000000 7 C 1.340600 0.000000 8 C 2.422581 1.389015 0.000000 9 H 3.374663 2.135614 1.083438 0.000000 10 H 2.063781 1.089889 2.141646 2.442695 0.000000 11 H 2.063781 3.241205 3.800086 4.880455 4.117181 12 H 3.374663 3.791253 3.398757 4.335997 4.880455 13 C 5.119069 4.247371 2.859573 2.550647 4.886081 14 H 5.097095 4.074790 2.739389 2.174570 4.553103 15 H 6.122882 5.311409 3.925765 3.616803 5.967628 16 H 5.230233 4.286835 2.975708 2.533281 4.816886 17 H 5.097095 5.057780 4.122904 4.682819 6.087921 18 H 5.230233 5.104050 4.119594 4.595794 6.096243 19 H 6.122882 5.746653 4.527878 4.722573 6.660980 11 12 13 14 15 11 H 0.000000 12 H 2.442695 0.000000 13 C 5.844112 4.163172 0.000000 14 H 6.087921 4.682819 1.095794 0.000000 15 H 6.660980 4.722573 1.091998 1.764459 0.000000 16 H 6.096243 4.595794 1.101493 1.779075 1.777618 17 H 4.553103 2.174570 3.332439 3.966802 3.398466 18 H 4.816886 2.533281 3.111311 4.076388 3.220533 19 H 5.967628 3.616803 2.549997 3.398466 2.126715 16 17 18 19 16 H 0.000000 17 H 4.076388 0.000000 18 H 3.391102 1.779075 0.000000 19 H 3.220533 1.764459 1.777618 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025845 2.286542 1.248409 2 7 0 -0.121851 1.557226 0.000000 3 6 0 -0.050956 0.180246 0.000000 4 6 0 -0.013500 -0.572293 1.196693 5 6 0 0.025845 -1.959222 1.131545 6 7 0 0.041933 -2.677940 0.000000 7 6 0 0.025845 -1.959222 -1.131545 8 6 0 -0.013500 -0.572293 -1.196693 9 1 0 -0.009375 -0.092306 -2.167998 10 1 0 0.049264 -2.531845 -2.058590 11 1 0 0.049264 -2.531845 2.058590 12 1 0 -0.009375 -0.092306 2.167998 13 6 0 0.025845 2.286542 -1.248409 14 1 0 -0.716542 1.955764 -1.983401 15 1 0 -0.145759 3.348977 -1.063358 16 1 0 1.025847 2.171014 -1.695551 17 1 0 -0.716542 1.955764 1.983401 18 1 0 1.025847 2.171014 1.695551 19 1 0 -0.145759 3.348977 1.063358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6099808 1.2156421 0.9209116 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4732671395 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.68D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001069 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257269271 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065982 0.000234578 -0.000512830 2 7 -0.000637921 0.000136756 -0.000240731 3 6 0.001485573 -0.000428248 0.000509382 4 6 -0.000827629 -0.000023062 -0.000729202 5 6 0.000787811 0.000084116 0.000831404 6 7 -0.000376779 -0.000169123 -0.000258801 7 6 0.001062590 0.000352706 0.000255842 8 6 -0.001041170 -0.000231794 -0.000281911 9 1 -0.000004559 0.000174243 -0.000053740 10 1 -0.000058383 -0.000026119 -0.000112172 11 1 -0.000106009 -0.000072672 -0.000012412 12 1 -0.000092318 0.000088461 0.000130083 13 6 -0.000456179 -0.000146831 0.000304493 14 1 -0.000048099 -0.000026906 0.000006858 15 1 0.000151831 -0.000093263 -0.000025917 16 1 0.000081432 0.000152908 0.000063119 17 1 -0.000020111 0.000000451 -0.000051767 18 1 0.000050316 0.000122493 0.000128296 19 1 0.000115585 -0.000128693 0.000050006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485573 RMS 0.000404513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841766 RMS 0.000195362 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.40D-05 DEPred=-4.70D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4186D+00 6.1319D-01 Trust test= 1.36D+00 RLast= 2.04D-01 DXMaxT set to 8.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00925 0.01311 0.01614 0.02391 Eigenvalues --- 0.02736 0.02799 0.02927 0.02954 0.03092 Eigenvalues --- 0.03133 0.03375 0.07123 0.07179 0.07548 Eigenvalues --- 0.07597 0.15937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16091 0.16243 Eigenvalues --- 0.16452 0.21998 0.23917 0.23992 0.24024 Eigenvalues --- 0.24934 0.25000 0.32056 0.32070 0.32175 Eigenvalues --- 0.32194 0.32210 0.32431 0.33266 0.33422 Eigenvalues --- 0.33462 0.33997 0.37219 0.38388 0.45875 Eigenvalues --- 0.50503 0.52930 0.55397 0.64453 0.75521 Eigenvalues --- 0.75956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.37592559D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93486 -0.90933 -0.43683 0.62624 -0.21494 Iteration 1 RMS(Cart)= 0.02016014 RMS(Int)= 0.00035932 Iteration 2 RMS(Cart)= 0.00042941 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002138 ClnCor: largest displacement from symmetrization is 4.28D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74644 0.00042 -0.00077 0.00103 0.00026 2.74670 R2 2.07075 0.00000 0.00121 0.00003 0.00124 2.07199 R3 2.08152 -0.00012 -0.00062 -0.00017 -0.00078 2.08073 R4 2.06358 -0.00012 -0.00009 -0.00050 -0.00059 2.06299 R5 2.60556 0.00084 0.00102 -0.00107 -0.00004 2.60552 R6 2.74644 0.00042 -0.00077 0.00103 0.00026 2.74670 R7 2.67234 -0.00021 -0.00013 -0.00043 -0.00057 2.67177 R8 2.67234 -0.00021 -0.00013 -0.00043 -0.00057 2.67177 R9 2.62486 0.00076 0.00095 0.00051 0.00146 2.62632 R10 2.04740 -0.00010 -0.00019 0.00013 -0.00006 2.04734 R11 2.53337 -0.00030 -0.00143 0.00019 -0.00123 2.53214 R12 2.05959 -0.00011 0.00009 -0.00025 -0.00015 2.05944 R13 2.53337 -0.00030 -0.00143 0.00019 -0.00123 2.53214 R14 2.62486 0.00076 0.00095 0.00051 0.00146 2.62632 R15 2.05959 -0.00011 0.00009 -0.00025 -0.00015 2.05944 R16 2.04740 -0.00010 -0.00019 0.00013 -0.00006 2.04734 R17 2.07075 0.00000 0.00121 0.00003 0.00124 2.07199 R18 2.06358 -0.00012 -0.00009 -0.00050 -0.00059 2.06299 R19 2.08152 -0.00012 -0.00062 -0.00017 -0.00078 2.08073 A1 1.93459 0.00012 0.00109 0.00159 0.00268 1.93727 A2 1.96961 -0.00013 -0.00142 -0.00139 -0.00281 1.96680 A3 1.90360 -0.00004 0.00003 0.00080 0.00083 1.90443 A4 1.88717 -0.00003 -0.00042 -0.00075 -0.00117 1.88601 A5 1.87642 0.00004 0.00124 0.00018 0.00142 1.87784 A6 1.88968 0.00005 -0.00043 -0.00041 -0.00084 1.88883 A7 2.08970 -0.00015 0.00003 -0.00039 -0.00026 2.08944 A8 2.06657 0.00028 0.00834 0.00099 0.00944 2.07601 A9 2.08970 -0.00015 0.00003 -0.00039 -0.00026 2.08944 A10 2.13272 -0.00015 -0.00093 -0.00027 -0.00119 2.13152 A11 2.13272 -0.00015 -0.00093 -0.00027 -0.00119 2.13152 A12 2.01775 0.00030 0.00188 0.00052 0.00238 2.02013 A13 2.08566 -0.00021 -0.00114 -0.00037 -0.00153 2.08412 A14 2.12116 0.00004 -0.00020 -0.00016 -0.00035 2.12080 A15 2.07636 0.00017 0.00133 0.00055 0.00188 2.07824 A16 2.18369 -0.00001 -0.00089 0.00051 -0.00040 2.18330 A17 2.07753 -0.00006 -0.00087 0.00044 -0.00043 2.07710 A18 2.02196 0.00007 0.00178 -0.00095 0.00083 2.02279 A19 2.00961 0.00014 0.00238 -0.00075 0.00162 2.01124 A20 2.18369 -0.00001 -0.00089 0.00051 -0.00040 2.18330 A21 2.02196 0.00007 0.00178 -0.00095 0.00083 2.02279 A22 2.07753 -0.00006 -0.00087 0.00044 -0.00043 2.07710 A23 2.08566 -0.00021 -0.00114 -0.00037 -0.00153 2.08412 A24 2.12116 0.00004 -0.00020 -0.00016 -0.00035 2.12080 A25 2.07636 0.00017 0.00133 0.00055 0.00188 2.07824 A26 1.93459 0.00012 0.00109 0.00159 0.00268 1.93727 A27 1.90360 -0.00004 0.00003 0.00080 0.00083 1.90443 A28 1.96961 -0.00013 -0.00142 -0.00139 -0.00281 1.96680 A29 1.87642 0.00004 0.00124 0.00018 0.00142 1.87784 A30 1.88717 -0.00003 -0.00042 -0.00075 -0.00117 1.88601 A31 1.88968 0.00005 -0.00043 -0.00041 -0.00084 1.88883 D1 -0.99322 -0.00008 -0.01336 -0.00748 -0.02084 -1.01406 D2 2.43874 0.00000 -0.04901 -0.00820 -0.05721 2.38152 D3 1.12643 -0.00012 -0.01411 -0.00828 -0.02238 1.10404 D4 -1.72480 -0.00005 -0.04976 -0.00899 -0.05876 -1.78356 D5 -3.05587 -0.00017 -0.01556 -0.00914 -0.02469 -3.08056 D6 0.37609 -0.00009 -0.05121 -0.00985 -0.06107 0.31502 D7 0.14819 0.00004 -0.01912 0.00104 -0.01804 0.13015 D8 -2.99555 -0.00003 -0.01826 -0.00199 -0.02024 -3.01579 D9 2.99555 0.00003 0.01826 0.00199 0.02024 3.01579 D10 -0.14819 -0.00004 0.01912 -0.00104 0.01804 -0.13015 D11 -2.43874 0.00000 0.04901 0.00820 0.05721 -2.38152 D12 -0.37609 0.00009 0.05121 0.00985 0.06107 -0.31502 D13 1.72480 0.00005 0.04976 0.00899 0.05876 1.78356 D14 0.99322 0.00008 0.01336 0.00748 0.02084 1.01406 D15 3.05587 0.00017 0.01556 0.00914 0.02469 3.08056 D16 -1.12643 0.00012 0.01411 0.00828 0.02238 -1.10404 D17 3.11505 0.00001 0.00581 -0.00125 0.00456 3.11961 D18 -0.03232 0.00004 0.00243 0.00164 0.00407 -0.02825 D19 -0.02453 0.00008 0.00503 0.00160 0.00663 -0.01790 D20 3.11129 0.00011 0.00165 0.00448 0.00613 3.11742 D21 -3.11505 -0.00001 -0.00581 0.00125 -0.00456 -3.11961 D22 0.03232 -0.00004 -0.00243 -0.00164 -0.00407 0.02825 D23 0.02453 -0.00008 -0.00503 -0.00160 -0.00663 0.01790 D24 -3.11129 -0.00011 -0.00165 -0.00448 -0.00613 -3.11742 D25 0.00916 -0.00001 -0.00280 0.00052 -0.00228 0.00688 D26 -3.13604 -0.00004 -0.00024 -0.00162 -0.00186 -3.13790 D27 -3.12680 -0.00003 0.00050 -0.00230 -0.00179 -3.12860 D28 0.01118 -0.00007 0.00306 -0.00443 -0.00138 0.00981 D29 0.00730 -0.00007 0.00020 -0.00256 -0.00236 0.00494 D30 -3.13079 -0.00004 -0.00228 -0.00049 -0.00277 -3.13355 D31 -0.00730 0.00007 -0.00020 0.00256 0.00236 -0.00494 D32 3.13079 0.00004 0.00228 0.00049 0.00277 3.13355 D33 -0.00916 0.00001 0.00280 -0.00052 0.00228 -0.00688 D34 3.12680 0.00003 -0.00050 0.00230 0.00179 3.12860 D35 3.13604 0.00004 0.00024 0.00162 0.00186 3.13790 D36 -0.01118 0.00007 -0.00306 0.00443 0.00138 -0.00981 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.084427 0.001800 NO RMS Displacement 0.020181 0.001200 NO Predicted change in Energy=-1.582888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017110 0.023474 -0.044635 2 7 0 0.083672 -0.257057 1.377964 3 6 0 1.303304 -0.147072 2.011554 4 6 0 2.443174 0.379995 1.362064 5 6 0 3.638359 0.489498 2.062817 6 7 0 3.819625 0.122776 3.338795 7 6 0 2.739755 -0.388867 3.945067 8 6 0 1.492354 -0.549411 3.353687 9 1 0 0.687598 -0.986490 3.932563 10 1 0 2.877230 -0.698017 4.981025 11 1 0 4.511977 0.899913 1.556821 12 1 0 2.409200 0.696338 0.326429 13 6 0 -1.011363 -0.948388 2.037967 14 1 0 -1.243976 -0.484068 3.003628 15 1 0 -1.905077 -0.879322 1.414839 16 1 0 -0.796167 -2.013710 2.214460 17 1 0 0.318295 1.043018 -0.268766 18 1 0 0.575141 -0.673287 -0.657934 19 1 0 -1.061865 -0.055100 -0.351386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453493 0.000000 3 C 2.449590 1.378781 0.000000 4 C 2.856380 2.444041 1.413838 0.000000 5 C 4.245113 3.696237 2.420812 1.389789 0.000000 6 N 5.116444 4.236329 2.857667 2.422446 1.339949 7 C 4.867037 3.696237 2.420812 2.711275 2.263157 8 C 3.762349 2.444041 1.413838 2.394664 2.711275 9 H 4.163501 2.724477 2.184947 3.399528 3.792292 10 H 5.844228 4.580443 3.405663 3.800972 3.241210 11 H 4.883178 4.580443 3.405663 2.142006 1.089808 12 H 2.545076 2.724477 2.184947 1.083406 2.137442 13 C 2.504054 1.453493 2.449590 3.762349 4.867037 14 H 3.324862 2.111152 2.754345 4.127519 5.066572 15 H 2.551377 2.084153 3.344543 4.527245 5.746584 16 H 3.140152 2.135338 2.816609 4.117005 5.094514 17 H 1.096450 2.111152 2.754345 2.759405 4.094568 18 H 1.101077 2.135338 2.816609 2.946072 4.258857 19 H 1.091688 2.084153 3.344543 3.925623 5.311974 6 7 8 9 10 6 N 0.000000 7 C 1.339949 0.000000 8 C 2.422446 1.389789 0.000000 9 H 3.375296 2.137442 1.083406 0.000000 10 H 2.063668 1.089808 2.142006 2.444786 0.000000 11 H 2.063668 3.241210 3.800972 4.881449 4.117153 12 H 3.375296 3.792292 3.399528 4.335900 4.881449 13 C 5.116444 4.245113 2.856380 2.545076 4.883178 14 H 5.110837 4.094568 2.759405 2.201437 4.576047 15 H 6.121930 5.311974 3.925623 3.615575 5.968334 16 H 5.209054 4.258857 2.946072 2.491709 4.783176 17 H 5.110837 5.066572 4.127519 4.680433 6.094231 18 H 5.209054 5.094514 4.117005 4.602543 6.090819 19 H 6.121930 5.746584 4.527245 4.720204 6.660662 11 12 13 14 15 11 H 0.000000 12 H 2.444786 0.000000 13 C 5.844228 4.163501 0.000000 14 H 6.094231 4.680433 1.096450 0.000000 15 H 6.660662 4.720204 1.091688 1.765653 0.000000 16 H 6.090819 4.602543 1.101077 1.778517 1.776489 17 H 4.576047 2.201437 3.324862 3.934621 3.387226 18 H 4.783176 2.491709 3.140152 4.092924 3.238876 19 H 5.968334 3.615575 2.551377 3.387226 2.123652 16 17 18 19 16 H 0.000000 17 H 4.092924 0.000000 18 H 3.453674 1.778517 0.000000 19 H 3.238876 1.765653 1.776489 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022657 2.284586 1.252027 2 7 0 -0.106002 1.557593 0.000000 3 6 0 -0.044207 0.180198 0.000000 4 6 0 -0.013105 -0.571046 1.197332 5 6 0 0.022657 -1.958818 1.131578 6 7 0 0.038241 -2.676279 0.000000 7 6 0 0.022657 -1.958818 -1.131578 8 6 0 -0.013105 -0.571046 -1.197332 9 1 0 -0.010690 -0.089732 -2.167950 10 1 0 0.042980 -2.531480 -2.058577 11 1 0 0.042980 -2.531480 2.058577 12 1 0 -0.010690 -0.089732 2.167950 13 6 0 0.022657 2.284586 -1.252027 14 1 0 -0.748404 1.974692 -1.967311 15 1 0 -0.113178 3.350961 -1.061826 16 1 0 1.005817 2.142027 -1.726837 17 1 0 -0.748404 1.974692 1.967311 18 1 0 1.005817 2.142027 1.726837 19 1 0 -0.113178 3.350961 1.061826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6031019 1.2172514 0.9211541 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4891326114 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.69D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000765 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257299232 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142882 0.000009504 -0.000262941 2 7 -0.000052367 0.000190148 0.000063733 3 6 0.000340841 -0.000072704 0.000128793 4 6 -0.000086382 -0.000141014 -0.000240868 5 6 0.000057164 0.000147830 -0.000138263 6 7 0.000271079 0.000004866 0.000131687 7 6 -0.000097740 -0.000003586 0.000186204 8 6 -0.000174767 -0.000227408 -0.000055734 9 1 0.000021869 0.000157986 0.000007866 10 1 0.000015026 -0.000023550 -0.000048945 11 1 -0.000014780 -0.000052684 0.000013487 12 1 -0.000028523 0.000108728 0.000113421 13 6 -0.000274421 -0.000119072 0.000012586 14 1 0.000022036 0.000015141 -0.000038082 15 1 0.000071213 -0.000009853 -0.000062796 16 1 0.000044382 0.000058647 0.000030813 17 1 -0.000014730 -0.000020797 0.000038930 18 1 0.000032663 0.000047192 0.000055360 19 1 0.000010321 -0.000069373 0.000064750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340841 RMS 0.000118689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304215 RMS 0.000073480 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.00D-05 DEPred=-1.58D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.4186D+00 4.8308D-01 Trust test= 1.89D+00 RLast= 1.61D-01 DXMaxT set to 8.44D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00925 0.01150 0.01614 0.02394 Eigenvalues --- 0.02659 0.02799 0.02927 0.02991 0.03092 Eigenvalues --- 0.03144 0.03355 0.07136 0.07197 0.07532 Eigenvalues --- 0.07553 0.15901 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16098 0.16268 Eigenvalues --- 0.16539 0.21999 0.23943 0.24232 0.24525 Eigenvalues --- 0.25000 0.25828 0.32055 0.32070 0.32175 Eigenvalues --- 0.32210 0.32213 0.32434 0.33266 0.33422 Eigenvalues --- 0.33472 0.34077 0.37219 0.37867 0.44620 Eigenvalues --- 0.50513 0.52879 0.55396 0.61825 0.75961 Eigenvalues --- 0.77810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21633890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59879 -0.59947 -0.37389 0.52982 -0.15525 Iteration 1 RMS(Cart)= 0.00893484 RMS(Int)= 0.00007860 Iteration 2 RMS(Cart)= 0.00007548 RMS(Int)= 0.00003470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003470 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74670 0.00010 0.00048 -0.00010 0.00038 2.74708 R2 2.07199 -0.00003 0.00013 0.00019 0.00032 2.07231 R3 2.08073 -0.00004 -0.00027 -0.00009 -0.00037 2.08037 R4 2.06299 -0.00002 -0.00033 0.00004 -0.00028 2.06271 R5 2.60552 0.00030 0.00054 -0.00047 0.00006 2.60558 R6 2.74670 0.00010 0.00048 -0.00010 0.00038 2.74708 R7 2.67177 0.00002 -0.00012 0.00000 -0.00012 2.67165 R8 2.67177 0.00002 -0.00012 0.00000 -0.00012 2.67165 R9 2.62632 0.00014 0.00088 -0.00041 0.00047 2.62679 R10 2.04734 -0.00008 -0.00028 0.00005 -0.00023 2.04711 R11 2.53214 0.00022 0.00004 0.00027 0.00031 2.53244 R12 2.05944 -0.00004 -0.00008 -0.00009 -0.00017 2.05927 R13 2.53214 0.00022 0.00004 0.00027 0.00031 2.53244 R14 2.62632 0.00014 0.00088 -0.00041 0.00047 2.62679 R15 2.05944 -0.00004 -0.00008 -0.00009 -0.00017 2.05927 R16 2.04734 -0.00008 -0.00028 0.00005 -0.00023 2.04711 R17 2.07199 -0.00003 0.00013 0.00019 0.00032 2.07231 R18 2.06299 -0.00002 -0.00033 0.00004 -0.00028 2.06271 R19 2.08073 -0.00004 -0.00027 -0.00009 -0.00037 2.08037 A1 1.93727 -0.00002 0.00110 -0.00043 0.00067 1.93794 A2 1.96680 -0.00003 -0.00149 0.00028 -0.00121 1.96558 A3 1.90443 -0.00009 -0.00015 -0.00018 -0.00033 1.90410 A4 1.88601 0.00002 -0.00043 0.00011 -0.00032 1.88569 A5 1.87784 0.00007 0.00106 0.00012 0.00119 1.87902 A6 1.88883 0.00006 0.00001 0.00011 0.00011 1.88895 A7 2.08944 0.00011 0.00048 -0.00018 0.00019 2.08963 A8 2.07601 -0.00023 0.00150 0.00001 0.00136 2.07737 A9 2.08944 0.00011 0.00048 -0.00018 0.00019 2.08963 A10 2.13152 -0.00003 -0.00045 0.00000 -0.00046 2.13107 A11 2.13152 -0.00003 -0.00045 0.00000 -0.00046 2.13107 A12 2.02013 0.00007 0.00091 0.00001 0.00092 2.02105 A13 2.08412 0.00000 -0.00066 0.00014 -0.00052 2.08361 A14 2.12080 0.00001 0.00001 -0.00003 -0.00001 2.12079 A15 2.07824 0.00000 0.00064 -0.00011 0.00054 2.07878 A16 2.18330 0.00001 0.00027 -0.00024 0.00002 2.18332 A17 2.07710 0.00001 -0.00004 0.00005 0.00001 2.07710 A18 2.02279 -0.00001 -0.00023 0.00020 -0.00003 2.02276 A19 2.01124 -0.00007 -0.00011 0.00022 0.00011 2.01134 A20 2.18330 0.00001 0.00027 -0.00024 0.00002 2.18332 A21 2.02279 -0.00001 -0.00023 0.00020 -0.00003 2.02276 A22 2.07710 0.00001 -0.00004 0.00005 0.00001 2.07710 A23 2.08412 0.00000 -0.00066 0.00014 -0.00052 2.08361 A24 2.12080 0.00001 0.00001 -0.00003 -0.00001 2.12079 A25 2.07824 0.00000 0.00064 -0.00011 0.00054 2.07878 A26 1.93727 -0.00002 0.00110 -0.00043 0.00067 1.93794 A27 1.90443 -0.00009 -0.00015 -0.00018 -0.00033 1.90410 A28 1.96680 -0.00003 -0.00149 0.00028 -0.00121 1.96558 A29 1.87784 0.00007 0.00106 0.00012 0.00119 1.87902 A30 1.88601 0.00002 -0.00043 0.00011 -0.00032 1.88569 A31 1.88883 0.00006 0.00001 0.00011 0.00011 1.88895 D1 -1.01406 -0.00005 -0.01030 -0.00310 -0.01343 -1.02749 D2 2.38152 -0.00001 -0.01985 -0.00147 -0.02129 2.36023 D3 1.10404 -0.00006 -0.01112 -0.00307 -0.01422 1.08982 D4 -1.78356 -0.00002 -0.02066 -0.00145 -0.02208 -1.80564 D5 -3.08056 -0.00007 -0.01218 -0.00288 -0.01508 -3.09565 D6 0.31502 -0.00004 -0.02172 -0.00126 -0.02294 0.29208 D7 0.13015 0.00004 -0.00421 0.00035 -0.00397 0.12618 D8 -3.01579 0.00004 -0.00526 0.00125 -0.00411 -3.01990 D9 3.01579 -0.00004 0.00526 -0.00125 0.00411 3.01990 D10 -0.13015 -0.00004 0.00421 -0.00035 0.00397 -0.12618 D11 -2.38152 0.00001 0.01985 0.00147 0.02129 -2.36023 D12 -0.31502 0.00004 0.02172 0.00126 0.02294 -0.29208 D13 1.78356 0.00002 0.02066 0.00145 0.02208 1.80564 D14 1.01406 0.00005 0.01030 0.00310 0.01343 1.02749 D15 3.08056 0.00007 0.01218 0.00288 0.01508 3.09565 D16 -1.10404 0.00006 0.01112 0.00307 0.01422 -1.08982 D17 3.11961 0.00001 0.00036 0.00145 0.00181 3.12142 D18 -0.02825 0.00007 0.00269 0.00234 0.00503 -0.02322 D19 -0.01790 0.00001 0.00134 0.00061 0.00195 -0.01595 D20 3.11742 0.00007 0.00367 0.00150 0.00517 3.12259 D21 -3.11961 -0.00001 -0.00036 -0.00145 -0.00181 -3.12142 D22 0.02825 -0.00007 -0.00269 -0.00234 -0.00503 0.02322 D23 0.01790 -0.00001 -0.00134 -0.00061 -0.00195 0.01595 D24 -3.11742 -0.00007 -0.00367 -0.00150 -0.00517 -3.12259 D25 0.00688 0.00001 0.00012 -0.00033 -0.00022 0.00666 D26 -3.13790 -0.00001 -0.00086 0.00022 -0.00063 -3.13853 D27 -3.12860 -0.00005 -0.00214 -0.00120 -0.00335 -3.13195 D28 0.00981 -0.00007 -0.00312 -0.00065 -0.00377 0.00604 D29 0.00494 -0.00003 -0.00156 0.00002 -0.00154 0.00340 D30 -3.13355 -0.00001 -0.00062 -0.00052 -0.00114 -3.13469 D31 -0.00494 0.00003 0.00156 -0.00002 0.00154 -0.00340 D32 3.13355 0.00001 0.00062 0.00052 0.00114 3.13469 D33 -0.00688 -0.00001 -0.00012 0.00033 0.00022 -0.00666 D34 3.12860 0.00005 0.00214 0.00120 0.00335 3.13195 D35 3.13790 0.00001 0.00086 -0.00022 0.00063 3.13853 D36 -0.00981 0.00007 0.00312 0.00065 0.00377 -0.00604 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.033178 0.001800 NO RMS Displacement 0.008936 0.001200 NO Predicted change in Energy=-4.412055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017334 0.025602 -0.044561 2 7 0 0.084569 -0.259496 1.377255 3 6 0 1.304069 -0.148902 2.011065 4 6 0 2.443427 0.378640 1.361203 5 6 0 3.639181 0.486722 2.061704 6 7 0 3.820849 0.118380 3.337329 7 6 0 2.740438 -0.391779 3.944245 8 6 0 1.492377 -0.550991 3.353310 9 1 0 0.686199 -0.983883 3.933123 10 1 0 2.878043 -0.701099 4.980041 11 1 0 4.512834 0.896874 1.555746 12 1 0 2.407808 0.698953 0.326973 13 6 0 -1.012124 -0.946784 2.039164 14 1 0 -1.254229 -0.470661 2.996906 15 1 0 -1.900947 -0.891736 1.407961 16 1 0 -0.791898 -2.008033 2.232017 17 1 0 0.302704 1.051207 -0.264305 18 1 0 0.587910 -0.659301 -0.658181 19 1 0 -1.059753 -0.069488 -0.354036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453693 0.000000 3 C 2.449929 1.378813 0.000000 4 C 2.855898 2.443703 1.413774 0.000000 5 C 4.244889 3.696022 2.420606 1.390040 0.000000 6 N 5.116389 4.236091 2.857376 2.422828 1.340111 7 C 4.867246 3.696022 2.420606 2.711801 2.263508 8 C 3.762607 2.443703 1.413774 2.395245 2.711801 9 H 4.163650 2.723813 2.184780 3.399866 3.792756 10 H 5.844479 4.580238 3.405457 3.801409 3.241442 11 H 4.882880 4.580238 3.405457 2.142162 1.089719 12 H 2.544161 2.723813 2.184780 1.083283 2.137899 13 C 2.505404 1.453693 2.449929 3.762607 4.867246 14 H 3.320648 2.111928 2.760489 4.131525 5.073130 15 H 2.549377 2.083974 3.344796 4.526547 5.746351 16 H 3.149353 2.134525 2.810385 4.113618 5.087954 17 H 1.096621 2.111928 2.760489 2.770798 4.106219 18 H 1.100883 2.134525 2.810385 2.932265 4.245162 19 H 1.091538 2.083974 3.344796 3.926212 5.312735 6 7 8 9 10 6 N 0.000000 7 C 1.340111 0.000000 8 C 2.422828 1.390040 0.000000 9 H 3.375795 2.137899 1.083283 0.000000 10 H 2.063718 1.089719 2.142162 2.445443 0.000000 11 H 2.063718 3.241442 3.801409 4.881835 4.117263 12 H 3.375795 3.792756 3.399866 4.335919 4.881835 13 C 5.116389 4.244889 2.855898 2.544161 4.882880 14 H 5.120476 4.106219 2.770798 2.214759 4.589292 15 H 6.122234 5.312735 3.926212 3.616387 5.969493 16 H 5.198152 4.245162 2.932265 2.475361 4.767408 17 H 5.120476 5.073130 4.131525 4.680497 6.099681 18 H 5.198152 5.087954 4.113618 4.603812 6.085722 19 H 6.122234 5.746351 4.526547 4.718495 6.660147 11 12 13 14 15 11 H 0.000000 12 H 2.445443 0.000000 13 C 5.844479 4.163650 0.000000 14 H 6.099681 4.680497 1.096621 0.000000 15 H 6.660147 4.718495 1.091538 1.766436 0.000000 16 H 6.085722 4.603812 1.100883 1.778291 1.776282 17 H 4.589292 2.214759 3.320648 3.921176 3.380470 18 H 4.767408 2.475361 3.149353 4.097404 3.243050 19 H 5.969493 3.616387 2.549377 3.380470 2.118568 16 17 18 19 16 H 0.000000 17 H 4.097404 0.000000 18 H 3.475082 1.778291 0.000000 19 H 3.243050 1.766436 1.776282 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022155 2.284420 1.252702 2 7 0 -0.102663 1.557521 0.000000 3 6 0 -0.043189 0.179991 0.000000 4 6 0 -0.013466 -0.570725 1.197623 5 6 0 0.022155 -1.958746 1.131754 6 7 0 0.038568 -2.676215 0.000000 7 6 0 0.022155 -1.958746 -1.131754 8 6 0 -0.013466 -0.570725 -1.197623 9 1 0 -0.014972 -0.089117 -2.167959 10 1 0 0.042025 -2.531450 -2.058632 11 1 0 0.042025 -2.531450 2.058632 12 1 0 -0.014972 -0.089117 2.167959 13 6 0 0.022155 2.284420 -1.252702 14 1 0 -0.760447 1.986075 -1.960588 15 1 0 -0.095846 3.352184 -1.059284 16 1 0 0.998078 2.128062 -1.737541 17 1 0 -0.760447 1.986075 1.960588 18 1 0 0.998078 2.128062 1.737541 19 1 0 -0.095846 3.352184 1.059284 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6014122 1.2174532 0.9211183 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4702984379 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.70D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000251 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.257305416 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003562 0.000002909 -0.000038721 2 7 0.000018030 0.000036325 0.000025559 3 6 -0.000038614 -0.000044042 -0.000038987 4 6 0.000102648 -0.000042429 0.000101331 5 6 -0.000119095 0.000018561 -0.000145499 6 7 0.000107139 0.000000641 0.000051448 7 6 -0.000183360 -0.000044257 -0.000010887 8 6 0.000150284 0.000004135 0.000001551 9 1 -0.000024301 0.000030919 0.000025198 10 1 0.000021714 -0.000009400 0.000012736 11 1 0.000026176 -0.000005038 0.000003389 12 1 -0.000009526 0.000045361 -0.000005750 13 6 -0.000028909 -0.000021867 0.000014372 14 1 -0.000021381 0.000009675 0.000000474 15 1 -0.000007967 -0.000004480 0.000011393 16 1 0.000012761 0.000001787 0.000005498 17 1 -0.000017308 0.000013656 -0.000008057 18 1 0.000011818 0.000000865 0.000007474 19 1 0.000003451 0.000006680 -0.000012523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183360 RMS 0.000051085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089076 RMS 0.000025128 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.18D-06 DEPred=-4.41D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 1.4186D+00 1.9923D-01 Trust test= 1.40D+00 RLast= 6.64D-02 DXMaxT set to 8.44D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00887 0.00925 0.01614 0.02396 Eigenvalues --- 0.02510 0.02799 0.02890 0.02927 0.03092 Eigenvalues --- 0.03124 0.03351 0.07144 0.07208 0.07529 Eigenvalues --- 0.07531 0.15875 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16105 0.16226 Eigenvalues --- 0.16611 0.21999 0.23891 0.24279 0.24850 Eigenvalues --- 0.25000 0.25857 0.32058 0.32070 0.32175 Eigenvalues --- 0.32210 0.32220 0.32420 0.33266 0.33422 Eigenvalues --- 0.33482 0.34102 0.37219 0.37293 0.45509 Eigenvalues --- 0.50517 0.52885 0.55395 0.63626 0.75110 Eigenvalues --- 0.75961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.36703716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31567 -0.30724 -0.04179 0.07011 -0.03674 Iteration 1 RMS(Cart)= 0.00311504 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 ClnCor: largest displacement from symmetrization is 4.00D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74708 0.00006 0.00009 0.00013 0.00022 2.74730 R2 2.07231 0.00001 0.00014 0.00001 0.00015 2.07247 R3 2.08037 0.00000 -0.00012 0.00004 -0.00007 2.08029 R4 2.06271 0.00000 -0.00010 0.00002 -0.00008 2.06263 R5 2.60558 0.00002 -0.00021 0.00010 -0.00011 2.60546 R6 2.74708 0.00006 0.00009 0.00013 0.00022 2.74730 R7 2.67165 0.00001 -0.00003 0.00005 0.00001 2.67166 R8 2.67165 0.00001 -0.00003 0.00005 0.00001 2.67166 R9 2.62679 -0.00009 0.00009 -0.00019 -0.00010 2.62670 R10 2.04711 0.00002 -0.00004 0.00008 0.00004 2.04715 R11 2.53244 0.00008 0.00012 0.00006 0.00018 2.53262 R12 2.05927 0.00002 -0.00005 0.00008 0.00004 2.05931 R13 2.53244 0.00008 0.00012 0.00006 0.00018 2.53262 R14 2.62679 -0.00009 0.00009 -0.00019 -0.00010 2.62670 R15 2.05927 0.00002 -0.00005 0.00008 0.00004 2.05931 R16 2.04711 0.00002 -0.00004 0.00008 0.00004 2.04715 R17 2.07231 0.00001 0.00014 0.00001 0.00015 2.07247 R18 2.06271 0.00000 -0.00010 0.00002 -0.00008 2.06263 R19 2.08037 0.00000 -0.00012 0.00004 -0.00007 2.08029 A1 1.93794 0.00001 0.00024 0.00010 0.00033 1.93827 A2 1.96558 -0.00002 -0.00039 -0.00009 -0.00048 1.96511 A3 1.90410 0.00002 -0.00004 0.00023 0.00020 1.90430 A4 1.88569 0.00000 -0.00015 0.00002 -0.00013 1.88556 A5 1.87902 -0.00002 0.00037 -0.00026 0.00011 1.87913 A6 1.88895 0.00000 0.00000 -0.00002 -0.00003 1.88892 A7 2.08963 -0.00001 0.00013 -0.00015 -0.00012 2.08951 A8 2.07737 0.00002 0.00079 0.00014 0.00085 2.07822 A9 2.08963 -0.00001 0.00013 -0.00015 -0.00012 2.08951 A10 2.13107 0.00002 -0.00015 0.00015 -0.00001 2.13106 A11 2.13107 0.00002 -0.00015 0.00015 -0.00001 2.13106 A12 2.02105 -0.00003 0.00031 -0.00029 0.00002 2.02106 A13 2.08361 0.00004 -0.00017 0.00019 0.00002 2.08363 A14 2.12079 -0.00002 -0.00002 -0.00008 -0.00011 2.12069 A15 2.07878 -0.00002 0.00020 -0.00011 0.00008 2.07887 A16 2.18332 0.00000 0.00000 0.00002 0.00002 2.18334 A17 2.07710 0.00002 0.00001 0.00011 0.00013 2.07723 A18 2.02276 -0.00002 -0.00001 -0.00013 -0.00014 2.02261 A19 2.01134 -0.00004 0.00004 -0.00013 -0.00008 2.01126 A20 2.18332 0.00000 0.00000 0.00002 0.00002 2.18334 A21 2.02276 -0.00002 -0.00001 -0.00013 -0.00014 2.02261 A22 2.07710 0.00002 0.00001 0.00011 0.00013 2.07723 A23 2.08361 0.00004 -0.00017 0.00019 0.00002 2.08363 A24 2.12079 -0.00002 -0.00002 -0.00008 -0.00011 2.12069 A25 2.07878 -0.00002 0.00020 -0.00011 0.00008 2.07887 A26 1.93794 0.00001 0.00024 0.00010 0.00033 1.93827 A27 1.90410 0.00002 -0.00004 0.00023 0.00020 1.90430 A28 1.96558 -0.00002 -0.00039 -0.00009 -0.00048 1.96511 A29 1.87902 -0.00002 0.00037 -0.00026 0.00011 1.87913 A30 1.88569 0.00000 -0.00015 0.00002 -0.00013 1.88556 A31 1.88895 0.00000 0.00000 -0.00002 -0.00003 1.88892 D1 -1.02749 -0.00002 -0.00388 -0.00069 -0.00456 -1.03205 D2 2.36023 0.00000 -0.00740 0.00008 -0.00732 2.35291 D3 1.08982 -0.00002 -0.00417 -0.00065 -0.00482 1.08501 D4 -1.80564 0.00000 -0.00769 0.00012 -0.00758 -1.81322 D5 -3.09565 -0.00002 -0.00446 -0.00058 -0.00502 -3.10067 D6 0.29208 0.00000 -0.00797 0.00020 -0.00779 0.28429 D7 0.12618 0.00001 -0.00185 0.00039 -0.00144 0.12474 D8 -3.01990 0.00001 -0.00184 0.00034 -0.00148 -3.02138 D9 3.01990 -0.00001 0.00184 -0.00034 0.00148 3.02138 D10 -0.12618 -0.00001 0.00185 -0.00039 0.00144 -0.12474 D11 -2.36023 0.00000 0.00740 -0.00008 0.00732 -2.35291 D12 -0.29208 0.00000 0.00797 -0.00020 0.00779 -0.28429 D13 1.80564 0.00000 0.00769 -0.00012 0.00758 1.81322 D14 1.02749 0.00002 0.00388 0.00069 0.00456 1.03205 D15 3.09565 0.00002 0.00446 0.00058 0.00502 3.10067 D16 -1.08982 0.00002 0.00417 0.00065 0.00482 -1.08501 D17 3.12142 0.00001 0.00060 0.00037 0.00096 3.12239 D18 -0.02322 0.00002 0.00159 0.00043 0.00202 -0.02120 D19 -0.01595 0.00001 0.00059 0.00042 0.00101 -0.01495 D20 3.12259 0.00002 0.00158 0.00048 0.00206 3.12465 D21 -3.12142 -0.00001 -0.00060 -0.00037 -0.00096 -3.12239 D22 0.02322 -0.00002 -0.00159 -0.00043 -0.00202 0.02120 D23 0.01595 -0.00001 -0.00059 -0.00042 -0.00101 0.01495 D24 -3.12259 -0.00002 -0.00158 -0.00048 -0.00206 -3.12465 D25 0.00666 0.00000 -0.00009 -0.00011 -0.00020 0.00646 D26 -3.13853 0.00000 -0.00016 -0.00010 -0.00027 -3.13880 D27 -3.13195 -0.00001 -0.00106 -0.00018 -0.00123 -3.13318 D28 0.00604 -0.00001 -0.00113 -0.00017 -0.00130 0.00474 D29 0.00340 -0.00001 -0.00042 -0.00020 -0.00062 0.00278 D30 -3.13469 -0.00001 -0.00035 -0.00021 -0.00056 -3.13525 D31 -0.00340 0.00001 0.00042 0.00020 0.00062 -0.00278 D32 3.13469 0.00001 0.00035 0.00021 0.00056 3.13525 D33 -0.00666 0.00000 0.00009 0.00011 0.00020 -0.00646 D34 3.13195 0.00001 0.00106 0.00018 0.00123 3.13318 D35 3.13853 0.00000 0.00016 0.00010 0.00027 3.13880 D36 -0.00604 0.00001 0.00113 0.00017 0.00130 -0.00474 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011828 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-5.355199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017255 0.026368 -0.044660 2 7 0 0.084762 -0.260385 1.376932 3 6 0 1.304119 -0.149463 2.010827 4 6 0 2.443420 0.378290 1.361022 5 6 0 3.639354 0.485645 2.061223 6 7 0 3.821292 0.116578 3.336699 7 6 0 2.740572 -0.392895 3.943848 8 6 0 1.492360 -0.551351 3.353149 9 1 0 0.685623 -0.982635 3.933426 10 1 0 2.878301 -0.702259 4.979634 11 1 0 4.513100 0.895721 1.555323 12 1 0 2.407229 0.700198 0.327282 13 6 0 -1.012372 -0.946336 2.039749 14 1 0 -1.257729 -0.466175 2.994736 15 1 0 -1.899796 -0.896376 1.406235 16 1 0 -0.790248 -2.006103 2.238276 17 1 0 0.297491 1.054019 -0.262888 18 1 0 0.592578 -0.654420 -0.658246 19 1 0 -1.058675 -0.074199 -0.355610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453808 0.000000 3 C 2.449892 1.378752 0.000000 4 C 2.855646 2.443651 1.413781 0.000000 5 C 4.244581 3.695936 2.420584 1.389988 0.000000 6 N 5.116265 4.236089 2.857425 2.422876 1.340205 7 C 4.867195 3.695936 2.420584 2.711829 2.263608 8 C 3.762686 2.443651 1.413781 2.395271 2.711829 9 H 4.163807 2.723663 2.184743 3.399887 3.792825 10 H 5.844542 4.580238 3.405503 3.801456 3.241518 11 H 4.882605 4.580238 3.405503 2.142209 1.089737 12 H 2.543720 2.723663 2.184743 1.083306 2.137923 13 C 2.506227 1.453808 2.449892 3.762686 4.867195 14 H 3.319533 2.112326 2.762507 4.132874 5.075316 15 H 2.549611 2.084182 3.344919 4.526627 5.746406 16 H 3.152817 2.134265 2.808064 4.112362 5.085424 17 H 1.096701 2.112326 2.762507 2.774654 4.110060 18 H 1.100844 2.134265 2.808064 2.927379 4.240060 19 H 1.091494 2.084182 3.344919 3.926352 5.312814 6 7 8 9 10 6 N 0.000000 7 C 1.340205 0.000000 8 C 2.422876 1.389988 0.000000 9 H 3.375911 2.137923 1.083306 0.000000 10 H 2.063725 1.089737 2.142209 2.445609 0.000000 11 H 2.063725 3.241518 3.801456 4.881923 4.117282 12 H 3.375911 3.792825 3.399887 4.335912 4.881923 13 C 5.116265 4.244581 2.855646 2.543720 4.882605 14 H 5.123768 4.110060 2.774654 2.219118 4.593724 15 H 6.122387 5.312814 3.926352 3.616425 5.969680 16 H 5.194094 4.240060 2.927379 2.469659 4.761650 17 H 5.123768 5.075316 4.132874 4.680561 6.101568 18 H 5.194094 5.085424 4.112362 4.604327 6.083790 19 H 6.122387 5.746406 4.526627 4.718438 6.660261 11 12 13 14 15 11 H 0.000000 12 H 2.445609 0.000000 13 C 5.844542 4.163807 0.000000 14 H 6.101568 4.680561 1.096701 0.000000 15 H 6.660261 4.718438 1.091494 1.766539 0.000000 16 H 6.083790 4.604327 1.100844 1.778243 1.776199 17 H 4.593724 2.219118 3.319533 3.916862 3.379065 18 H 4.761650 2.469659 3.152817 4.099188 3.245389 19 H 5.969680 3.616425 2.549611 3.379065 2.118385 16 17 18 19 16 H 0.000000 17 H 4.099188 0.000000 18 H 3.482685 1.778243 0.000000 19 H 3.245389 1.766539 1.776199 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022041 2.284233 1.253113 2 7 0 -0.101479 1.557592 0.000000 3 6 0 -0.042962 0.180082 0.000000 4 6 0 -0.013786 -0.570649 1.197635 5 6 0 0.022041 -1.958615 1.131804 6 7 0 0.038928 -2.676170 0.000000 7 6 0 0.022041 -1.958615 -1.131804 8 6 0 -0.013786 -0.570649 -1.197635 9 1 0 -0.016848 -0.088964 -2.167956 10 1 0 0.041744 -2.531426 -2.058641 11 1 0 0.041744 -2.531426 2.058641 12 1 0 -0.016848 -0.088964 2.167956 13 6 0 0.022041 2.284233 -1.253113 14 1 0 -0.764496 1.989884 -1.958431 15 1 0 -0.089783 3.352526 -1.059193 16 1 0 0.995424 2.122941 -1.741343 17 1 0 -0.764496 1.989884 1.958431 18 1 0 0.995424 2.122941 1.741343 19 1 0 -0.089783 3.352526 1.059193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005384 1.2175920 0.9211290 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4648795009 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.70D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000084 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.257305898 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021072 -0.000007079 0.000021764 2 7 -0.000000043 -0.000003741 -0.000001766 3 6 -0.000046231 -0.000016249 -0.000029653 4 6 0.000053657 -0.000000815 0.000067804 5 6 -0.000051496 -0.000009946 -0.000055423 6 7 0.000018205 -0.000004184 0.000006739 7 6 -0.000068798 -0.000026858 -0.000019181 8 6 0.000081771 0.000026666 0.000008915 9 1 -0.000007207 -0.000000212 0.000009286 10 1 0.000005624 -0.000001887 0.000002025 11 1 0.000005770 -0.000001744 0.000001720 12 1 0.000001264 0.000008068 -0.000008457 13 6 0.000030984 0.000002609 0.000001002 14 1 -0.000009818 0.000009366 0.000000689 15 1 -0.000009973 0.000007992 -0.000004795 16 1 0.000001453 0.000004188 -0.000006553 17 1 -0.000009154 0.000010015 -0.000000702 18 1 -0.000004625 -0.000001752 0.000006176 19 1 -0.000012459 0.000005562 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081771 RMS 0.000024224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057861 RMS 0.000011757 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.82D-07 DEPred=-5.36D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 2.28D-02 DXMaxT set to 8.44D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00809 0.00925 0.01614 0.02386 Eigenvalues --- 0.02401 0.02799 0.02856 0.02927 0.03092 Eigenvalues --- 0.03121 0.03350 0.07146 0.07224 0.07529 Eigenvalues --- 0.07533 0.15847 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16141 Eigenvalues --- 0.16671 0.21999 0.23759 0.24296 0.24623 Eigenvalues --- 0.25000 0.25860 0.32060 0.32070 0.32175 Eigenvalues --- 0.32210 0.32238 0.32413 0.33266 0.33422 Eigenvalues --- 0.33502 0.34182 0.37219 0.38223 0.45250 Eigenvalues --- 0.50517 0.52846 0.55395 0.61552 0.72627 Eigenvalues --- 0.75961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.93572945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25994 -0.25870 -0.04223 0.05873 -0.01774 Iteration 1 RMS(Cart)= 0.00041430 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 9.99D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74730 -0.00002 0.00000 -0.00005 -0.00005 2.74725 R2 2.07247 0.00000 0.00002 0.00001 0.00003 2.07249 R3 2.08029 0.00000 0.00000 -0.00002 -0.00002 2.08027 R4 2.06263 0.00001 0.00000 0.00002 0.00002 2.06265 R5 2.60546 -0.00002 -0.00006 -0.00003 -0.00009 2.60538 R6 2.74730 -0.00002 0.00000 -0.00005 -0.00005 2.74725 R7 2.67166 0.00000 0.00003 -0.00001 0.00001 2.67167 R8 2.67166 0.00000 0.00003 -0.00001 0.00001 2.67167 R9 2.62670 -0.00006 -0.00009 -0.00004 -0.00012 2.62658 R10 2.04715 0.00001 0.00002 0.00002 0.00004 2.04719 R11 2.53262 0.00001 0.00006 -0.00001 0.00006 2.53268 R12 2.05931 0.00000 0.00002 -0.00002 0.00000 2.05931 R13 2.53262 0.00001 0.00006 -0.00001 0.00006 2.53268 R14 2.62670 -0.00006 -0.00009 -0.00004 -0.00012 2.62658 R15 2.05931 0.00000 0.00002 -0.00002 0.00000 2.05931 R16 2.04715 0.00001 0.00002 0.00002 0.00004 2.04719 R17 2.07247 0.00000 0.00002 0.00001 0.00003 2.07249 R18 2.06263 0.00001 0.00000 0.00002 0.00002 2.06265 R19 2.08029 0.00000 0.00000 -0.00002 -0.00002 2.08027 A1 1.93827 0.00001 0.00001 0.00008 0.00009 1.93836 A2 1.96511 -0.00001 -0.00004 -0.00005 -0.00009 1.96502 A3 1.90430 0.00000 0.00004 -0.00009 -0.00004 1.90425 A4 1.88556 0.00001 0.00001 0.00006 0.00007 1.88563 A5 1.87913 -0.00001 -0.00003 -0.00001 -0.00003 1.87910 A6 1.88892 0.00000 0.00000 0.00001 0.00001 1.88893 A7 2.08951 0.00001 0.00003 -0.00001 0.00000 2.08951 A8 2.07822 -0.00001 0.00007 -0.00002 0.00003 2.07825 A9 2.08951 0.00001 0.00003 -0.00001 0.00000 2.08951 A10 2.13106 0.00001 0.00005 0.00000 0.00005 2.13110 A11 2.13106 0.00001 0.00005 0.00000 0.00005 2.13110 A12 2.02106 -0.00002 -0.00009 0.00000 -0.00009 2.02097 A13 2.08363 0.00002 0.00007 0.00001 0.00007 2.08370 A14 2.12069 -0.00001 -0.00003 -0.00001 -0.00003 2.12066 A15 2.07887 -0.00001 -0.00004 0.00000 -0.00004 2.07883 A16 2.18334 0.00000 0.00001 0.00000 0.00001 2.18335 A17 2.07723 0.00001 0.00005 -0.00001 0.00004 2.07727 A18 2.02261 0.00000 -0.00006 0.00001 -0.00005 2.02256 A19 2.01126 -0.00001 -0.00006 0.00000 -0.00006 2.01121 A20 2.18334 0.00000 0.00001 0.00000 0.00001 2.18335 A21 2.02261 0.00000 -0.00006 0.00001 -0.00005 2.02256 A22 2.07723 0.00001 0.00005 -0.00001 0.00004 2.07727 A23 2.08363 0.00002 0.00007 0.00001 0.00007 2.08370 A24 2.12069 -0.00001 -0.00003 -0.00001 -0.00003 2.12066 A25 2.07887 -0.00001 -0.00004 0.00000 -0.00004 2.07883 A26 1.93827 0.00001 0.00001 0.00008 0.00009 1.93836 A27 1.90430 0.00000 0.00004 -0.00009 -0.00004 1.90425 A28 1.96511 -0.00001 -0.00004 -0.00005 -0.00009 1.96502 A29 1.87913 -0.00001 -0.00003 -0.00001 -0.00003 1.87910 A30 1.88556 0.00001 0.00001 0.00006 0.00007 1.88563 A31 1.88892 0.00000 0.00000 0.00001 0.00001 1.88893 D1 -1.03205 -0.00001 -0.00058 -0.00011 -0.00069 -1.03274 D2 2.35291 0.00000 -0.00094 0.00012 -0.00082 2.35209 D3 1.08501 0.00000 -0.00059 -0.00001 -0.00059 1.08441 D4 -1.81322 0.00000 -0.00095 0.00022 -0.00073 -1.81395 D5 -3.10067 0.00000 -0.00058 -0.00009 -0.00067 -3.10134 D6 0.28429 0.00000 -0.00094 0.00014 -0.00081 0.28348 D7 0.12474 0.00000 -0.00025 0.00020 -0.00005 0.12469 D8 -3.02138 0.00000 -0.00012 0.00003 -0.00009 -3.02147 D9 3.02138 0.00000 0.00012 -0.00003 0.00009 3.02147 D10 -0.12474 0.00000 0.00025 -0.00020 0.00005 -0.12469 D11 -2.35291 0.00000 0.00094 -0.00012 0.00082 -2.35209 D12 -0.28429 0.00000 0.00094 -0.00014 0.00081 -0.28348 D13 1.81322 0.00000 0.00095 -0.00022 0.00073 1.81395 D14 1.03205 0.00001 0.00058 0.00011 0.00069 1.03274 D15 3.10067 0.00000 0.00058 0.00009 0.00067 3.10134 D16 -1.08501 0.00000 0.00059 0.00001 0.00059 -1.08441 D17 3.12239 0.00001 0.00021 0.00009 0.00030 3.12269 D18 -0.02120 0.00000 0.00040 -0.00003 0.00037 -0.02083 D19 -0.01495 0.00001 0.00009 0.00025 0.00035 -0.01460 D20 3.12465 0.00000 0.00028 0.00014 0.00042 3.12507 D21 -3.12239 -0.00001 -0.00021 -0.00009 -0.00030 -3.12269 D22 0.02120 0.00000 -0.00040 0.00003 -0.00037 0.02083 D23 0.01495 -0.00001 -0.00009 -0.00025 -0.00035 0.01460 D24 -3.12465 0.00000 -0.00028 -0.00014 -0.00042 -3.12507 D25 0.00646 0.00000 -0.00002 -0.00010 -0.00012 0.00634 D26 -3.13880 0.00000 -0.00001 -0.00006 -0.00006 -3.13886 D27 -3.13318 0.00000 -0.00020 0.00001 -0.00019 -3.13337 D28 0.00474 0.00000 -0.00019 0.00006 -0.00014 0.00460 D29 0.00278 0.00000 -0.00006 -0.00007 -0.00013 0.00265 D30 -3.13525 0.00000 -0.00007 -0.00011 -0.00018 -3.13542 D31 -0.00278 0.00000 0.00006 0.00007 0.00013 -0.00265 D32 3.13525 0.00000 0.00007 0.00011 0.00018 3.13542 D33 -0.00646 0.00000 0.00002 0.00010 0.00012 -0.00634 D34 3.13318 0.00000 0.00020 -0.00001 0.00019 3.13337 D35 3.13880 0.00000 0.00001 0.00006 0.00006 3.13886 D36 -0.00474 0.00000 0.00019 -0.00006 0.00014 -0.00460 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.840374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3788 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4138 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4138 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3402 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0897 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0967 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0915 -DE/DX = 0.0 ! ! R19 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.0548 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.5924 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.1081 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.0346 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6665 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.2272 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7201 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.073 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.7201 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1005 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1005 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.7985 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3832 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.5065 -DE/DX = 0.0 ! ! A15 A(5,4,12) 119.1102 -DE/DX = 0.0 ! ! A16 A(4,5,6) 125.0961 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.0165 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.8871 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.2369 -DE/DX = 0.0 ! ! A20 A(6,7,8) 125.0961 -DE/DX = 0.0 ! ! A21 A(6,7,10) 115.8871 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0165 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3832 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.5065 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.1102 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.0548 -DE/DX = 0.0 ! ! A27 A(2,13,15) 109.1081 -DE/DX = 0.0 ! ! A28 A(2,13,16) 112.5924 -DE/DX = 0.0 ! ! A29 A(14,13,15) 107.6665 -DE/DX = 0.0 ! ! A30 A(14,13,16) 108.0346 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.2272 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -59.1321 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) 134.8117 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 62.1664 -DE/DX = 0.0 ! ! D4 D(18,1,2,13) -103.8898 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -177.6553 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 16.2886 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.1471 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -173.1124 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 173.1124 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) -7.1471 -DE/DX = 0.0 ! ! D11 D(1,2,13,14) -134.8117 -DE/DX = 0.0 ! ! D12 D(1,2,13,15) -16.2886 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 103.8898 -DE/DX = 0.0 ! ! D14 D(3,2,13,14) 59.1321 -DE/DX = 0.0 ! ! D15 D(3,2,13,15) 177.6553 -DE/DX = 0.0 ! ! D16 D(3,2,13,16) -62.1664 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 178.8995 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -1.2148 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.8564 -DE/DX = 0.0 ! ! D20 D(8,3,4,12) 179.0293 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -178.8995 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.2148 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.8564 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.0293 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.3702 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.84 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) -179.5183 -DE/DX = 0.0 ! ! D28 D(12,4,5,11) 0.2715 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.1592 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) -179.6365 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.1592 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.6365 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.3702 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.5183 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.84 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -0.2715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017255 0.026368 -0.044660 2 7 0 0.084762 -0.260385 1.376932 3 6 0 1.304119 -0.149463 2.010827 4 6 0 2.443420 0.378290 1.361022 5 6 0 3.639354 0.485645 2.061223 6 7 0 3.821292 0.116578 3.336699 7 6 0 2.740572 -0.392895 3.943848 8 6 0 1.492360 -0.551351 3.353149 9 1 0 0.685623 -0.982635 3.933426 10 1 0 2.878301 -0.702259 4.979634 11 1 0 4.513100 0.895721 1.555323 12 1 0 2.407229 0.700198 0.327282 13 6 0 -1.012372 -0.946336 2.039749 14 1 0 -1.257729 -0.466175 2.994736 15 1 0 -1.899796 -0.896376 1.406235 16 1 0 -0.790248 -2.006103 2.238276 17 1 0 0.297491 1.054019 -0.262888 18 1 0 0.592578 -0.654420 -0.658246 19 1 0 -1.058675 -0.074199 -0.355610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453808 0.000000 3 C 2.449892 1.378752 0.000000 4 C 2.855646 2.443651 1.413781 0.000000 5 C 4.244581 3.695936 2.420584 1.389988 0.000000 6 N 5.116265 4.236089 2.857425 2.422876 1.340205 7 C 4.867195 3.695936 2.420584 2.711829 2.263608 8 C 3.762686 2.443651 1.413781 2.395271 2.711829 9 H 4.163807 2.723663 2.184743 3.399887 3.792825 10 H 5.844542 4.580238 3.405503 3.801456 3.241518 11 H 4.882605 4.580238 3.405503 2.142209 1.089737 12 H 2.543720 2.723663 2.184743 1.083306 2.137923 13 C 2.506227 1.453808 2.449892 3.762686 4.867195 14 H 3.319533 2.112326 2.762507 4.132874 5.075316 15 H 2.549611 2.084182 3.344919 4.526627 5.746406 16 H 3.152817 2.134265 2.808064 4.112362 5.085424 17 H 1.096701 2.112326 2.762507 2.774654 4.110060 18 H 1.100844 2.134265 2.808064 2.927379 4.240060 19 H 1.091494 2.084182 3.344919 3.926352 5.312814 6 7 8 9 10 6 N 0.000000 7 C 1.340205 0.000000 8 C 2.422876 1.389988 0.000000 9 H 3.375911 2.137923 1.083306 0.000000 10 H 2.063725 1.089737 2.142209 2.445609 0.000000 11 H 2.063725 3.241518 3.801456 4.881923 4.117282 12 H 3.375911 3.792825 3.399887 4.335912 4.881923 13 C 5.116265 4.244581 2.855646 2.543720 4.882605 14 H 5.123768 4.110060 2.774654 2.219118 4.593724 15 H 6.122387 5.312814 3.926352 3.616425 5.969680 16 H 5.194094 4.240060 2.927379 2.469659 4.761650 17 H 5.123768 5.075316 4.132874 4.680561 6.101568 18 H 5.194094 5.085424 4.112362 4.604327 6.083790 19 H 6.122387 5.746406 4.526627 4.718438 6.660261 11 12 13 14 15 11 H 0.000000 12 H 2.445609 0.000000 13 C 5.844542 4.163807 0.000000 14 H 6.101568 4.680561 1.096701 0.000000 15 H 6.660261 4.718438 1.091494 1.766539 0.000000 16 H 6.083790 4.604327 1.100844 1.778243 1.776199 17 H 4.593724 2.219118 3.319533 3.916862 3.379065 18 H 4.761650 2.469659 3.152817 4.099188 3.245389 19 H 5.969680 3.616425 2.549611 3.379065 2.118385 16 17 18 19 16 H 0.000000 17 H 4.099188 0.000000 18 H 3.482685 1.778243 0.000000 19 H 3.245389 1.766539 1.776199 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022041 2.284233 1.253113 2 7 0 -0.101479 1.557592 0.000000 3 6 0 -0.042962 0.180082 0.000000 4 6 0 -0.013786 -0.570649 1.197635 5 6 0 0.022041 -1.958615 1.131804 6 7 0 0.038928 -2.676170 0.000000 7 6 0 0.022041 -1.958615 -1.131804 8 6 0 -0.013786 -0.570649 -1.197635 9 1 0 -0.016848 -0.088964 -2.167956 10 1 0 0.041744 -2.531426 -2.058641 11 1 0 0.041744 -2.531426 2.058641 12 1 0 -0.016848 -0.088964 2.167956 13 6 0 0.022041 2.284233 -1.253113 14 1 0 -0.764496 1.989884 -1.958431 15 1 0 -0.089783 3.352526 -1.059193 16 1 0 0.995424 2.122941 -1.741343 17 1 0 -0.764496 1.989884 1.958431 18 1 0 0.995424 2.122941 1.741343 19 1 0 -0.089783 3.352526 1.059193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005384 1.2175920 0.9211290 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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 -- -14.36411 -14.30402 -10.23657 -10.22639 -10.22638 Alpha occ. eigenvalues -- -10.20697 -10.20696 -10.18085 -10.18084 -0.95774 Alpha occ. eigenvalues -- -0.91630 -0.78480 -0.75221 -0.72885 -0.67996 Alpha occ. eigenvalues -- -0.61376 -0.58562 -0.53190 -0.49453 -0.47294 Alpha occ. eigenvalues -- -0.46176 -0.44679 -0.43512 -0.41955 -0.41702 Alpha occ. eigenvalues -- -0.40066 -0.38895 -0.38000 -0.34368 -0.30646 Alpha occ. eigenvalues -- -0.24758 -0.23869 -0.20653 Alpha virt. eigenvalues -- 0.00531 0.00763 0.08121 0.10016 0.11938 Alpha virt. eigenvalues -- 0.12529 0.15157 0.15674 0.16299 0.16517 Alpha virt. eigenvalues -- 0.17234 0.17393 0.19111 0.21651 0.24004 Alpha virt. eigenvalues -- 0.24205 0.31877 0.33510 0.33921 0.37378 Alpha virt. eigenvalues -- 0.46960 0.47295 0.48594 0.50713 0.51882 Alpha virt. eigenvalues -- 0.53589 0.55408 0.58350 0.59064 0.59933 Alpha virt. eigenvalues -- 0.61823 0.62497 0.62684 0.65506 0.66463 Alpha virt. eigenvalues -- 0.69697 0.71947 0.72016 0.72965 0.79684 Alpha virt. eigenvalues -- 0.81358 0.82614 0.83701 0.84093 0.85540 Alpha virt. eigenvalues -- 0.86677 0.88062 0.88489 0.90434 0.91660 Alpha virt. eigenvalues -- 0.93540 0.95166 0.96059 0.96914 0.99649 Alpha virt. eigenvalues -- 1.02301 1.06740 1.10855 1.14892 1.16314 Alpha virt. eigenvalues -- 1.22226 1.25235 1.26876 1.33432 1.33651 Alpha virt. eigenvalues -- 1.37662 1.37777 1.44503 1.48440 1.50734 Alpha virt. eigenvalues -- 1.51478 1.54775 1.56941 1.57764 1.71626 Alpha virt. eigenvalues -- 1.79761 1.80408 1.82176 1.87194 1.89805 Alpha virt. eigenvalues -- 1.93962 1.95332 1.97409 2.01873 2.02767 Alpha virt. eigenvalues -- 2.05178 2.10305 2.14659 2.14723 2.19657 Alpha virt. eigenvalues -- 2.20716 2.21132 2.21270 2.25034 2.29151 Alpha virt. eigenvalues -- 2.30029 2.31168 2.39602 2.41675 2.48576 Alpha virt. eigenvalues -- 2.57003 2.57014 2.58902 2.61195 2.63357 Alpha virt. eigenvalues -- 2.71067 2.71402 2.78391 2.78803 2.90322 Alpha virt. eigenvalues -- 2.99685 3.19340 3.39309 4.01792 4.08709 Alpha virt. eigenvalues -- 4.11580 4.15541 4.26104 4.28540 4.33792 Alpha virt. eigenvalues -- 4.36494 4.66926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965292 0.323569 -0.039311 -0.010210 -0.000020 0.000007 2 N 0.323569 6.893347 0.336606 -0.076547 0.005014 0.000070 3 C -0.039311 0.336606 4.477119 0.511621 -0.007629 -0.043744 4 C -0.010210 -0.076547 0.511621 5.130033 0.485586 -0.034506 5 C -0.000020 0.005014 -0.007629 0.485586 4.778131 0.475461 6 N 0.000007 0.000070 -0.043744 -0.034506 0.475461 6.685084 7 C -0.000094 0.005014 -0.007629 -0.044097 -0.070355 0.475461 8 C 0.006029 -0.076547 0.511621 -0.054428 -0.044097 -0.034506 9 H -0.000047 -0.011988 -0.041286 0.006559 0.000118 0.004857 10 H 0.000002 -0.000101 0.002560 0.000627 0.005881 -0.052642 11 H -0.000008 -0.000101 0.002560 -0.066217 0.376820 -0.052642 12 H 0.007639 -0.011988 -0.041286 0.340262 -0.035457 0.004857 13 C -0.059076 0.323569 -0.039311 0.006029 -0.000094 0.000007 14 H 0.003950 -0.041449 -0.006336 -0.000168 0.000002 -0.000004 15 H -0.006740 -0.031689 0.003537 -0.000137 0.000002 0.000000 16 H 0.002021 -0.047841 -0.003238 0.000077 -0.000002 -0.000004 17 H 0.375246 -0.041449 -0.006336 0.004584 0.000219 -0.000004 18 H 0.369932 -0.047841 -0.003238 0.004582 0.000024 -0.000004 19 H 0.375232 -0.031689 0.003537 0.000424 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000094 0.006029 -0.000047 0.000002 -0.000008 0.007639 2 N 0.005014 -0.076547 -0.011988 -0.000101 -0.000101 -0.011988 3 C -0.007629 0.511621 -0.041286 0.002560 0.002560 -0.041286 4 C -0.044097 -0.054428 0.006559 0.000627 -0.066217 0.340262 5 C -0.070355 -0.044097 0.000118 0.005881 0.376820 -0.035457 6 N 0.475461 -0.034506 0.004857 -0.052642 -0.052642 0.004857 7 C 4.778131 0.485586 -0.035457 0.376820 0.005881 0.000118 8 C 0.485586 5.130033 0.340262 -0.066217 0.000627 0.006559 9 H -0.035457 0.340262 0.605981 -0.002559 0.000026 -0.000109 10 H 0.376820 -0.066217 -0.002559 0.605053 -0.000229 0.000026 11 H 0.005881 0.000627 0.000026 -0.000229 0.605053 -0.002559 12 H 0.000118 0.006559 -0.000109 0.000026 -0.002559 0.605981 13 C -0.000020 -0.010210 0.007639 -0.000008 0.000002 -0.000047 14 H 0.000219 0.004584 0.000361 -0.000002 0.000000 -0.000003 15 H -0.000005 0.000424 0.000020 0.000000 0.000000 -0.000001 16 H 0.000024 0.004582 0.000587 0.000000 0.000000 0.000001 17 H 0.000002 -0.000168 -0.000003 0.000000 -0.000002 0.000361 18 H -0.000002 0.000077 0.000001 0.000000 0.000000 0.000587 19 H 0.000002 -0.000137 -0.000001 0.000000 0.000000 0.000020 13 14 15 16 17 18 1 C -0.059076 0.003950 -0.006740 0.002021 0.375246 0.369932 2 N 0.323569 -0.041449 -0.031689 -0.047841 -0.041449 -0.047841 3 C -0.039311 -0.006336 0.003537 -0.003238 -0.006336 -0.003238 4 C 0.006029 -0.000168 -0.000137 0.000077 0.004584 0.004582 5 C -0.000094 0.000002 0.000002 -0.000002 0.000219 0.000024 6 N 0.000007 -0.000004 0.000000 -0.000004 -0.000004 -0.000004 7 C -0.000020 0.000219 -0.000005 0.000024 0.000002 -0.000002 8 C -0.010210 0.004584 0.000424 0.004582 -0.000168 0.000077 9 H 0.007639 0.000361 0.000020 0.000587 -0.000003 0.000001 10 H -0.000008 -0.000002 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 -0.000002 0.000000 12 H -0.000047 -0.000003 -0.000001 0.000001 0.000361 0.000587 13 C 4.965292 0.375246 0.375232 0.369932 0.003950 0.002021 14 H 0.375246 0.571578 -0.025536 -0.049953 0.000104 -0.000388 15 H 0.375232 -0.025536 0.551895 -0.031808 0.000366 -0.000135 16 H 0.369932 -0.049953 -0.031808 0.595963 -0.000388 0.001355 17 H 0.003950 0.000104 0.000366 -0.000388 0.571578 -0.049953 18 H 0.002021 -0.000388 -0.000135 0.001355 -0.049953 0.595963 19 H -0.006740 0.000366 0.006812 -0.000135 -0.025536 -0.031808 19 1 C 0.375232 2 N -0.031689 3 C 0.003537 4 C 0.000424 5 C -0.000005 6 N 0.000000 7 C 0.000002 8 C -0.000137 9 H -0.000001 10 H 0.000000 11 H 0.000000 12 H 0.000020 13 C -0.006740 14 H 0.000366 15 H 0.006812 16 H -0.000135 17 H -0.025536 18 H -0.031808 19 H 0.551895 Mulliken charges: 1 1 C -0.313413 2 N -0.467960 3 C 0.390184 4 C -0.204074 5 C 0.030400 6 N -0.427747 7 C 0.030400 8 C -0.204074 9 H 0.125039 10 H 0.130789 11 H 0.130789 12 H 0.125039 13 C -0.313413 14 H 0.167430 15 H 0.157763 16 H 0.158826 17 H 0.167430 18 H 0.158826 19 H 0.157763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170607 2 N -0.467960 3 C 0.390184 4 C -0.079035 5 C 0.161190 6 N -0.427747 7 C 0.161190 8 C -0.079035 13 C 0.170607 Electronic spatial extent (au): = 1264.7522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0789 Y= 4.5368 Z= 0.0000 Tot= 4.5375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3591 YY= -57.0998 ZZ= -47.4335 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7283 YY= -3.4690 ZZ= 6.1973 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4096 YYY= 55.5908 ZZZ= 0.0000 XYY= -0.6614 XXY= 3.1379 XXZ= 0.0000 XZZ= -0.5729 YZZ= -1.5299 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.2760 YYYY= -1233.7377 ZZZZ= -438.9542 XXXY= 4.0565 XXXZ= 0.0000 YYYX= 2.3337 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.9110 XXZZ= -91.1260 YYZZ= -243.6568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4838 N-N= 4.314648795009D+02 E-N=-1.748997108076D+03 KE= 3.785516762262D+02 Symmetry A' KE= 2.559379240065D+02 Symmetry A" KE= 1.226137522197D+02 B after Tr= -0.064594 0.134571 0.031961 Rot= 0.999952 -0.003875 -0.003787 0.008116 Ang= -1.12 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 C,2,B12,3,A11,4,D10,0 H,13,B13,2,A12,3,D11,0 H,13,B14,2,A13,3,D12,0 H,13,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.45380818 B2=1.3787522 B3=1.41378146 B4=1.38998772 B5=1.34020536 B6=1.34020536 B7=1.41378146 B8=1.08330605 B9=1.08973749 B10=1.08973749 B11=1.08330605 B12=1.45380818 B13=1.09670132 B14=1.09149417 B15=1.10084378 B16=1.09670132 B17=1.10084378 B18=1.09149417 A1=119.72007809 A2=122.10052662 A3=119.38318578 A4=125.09606847 A5=115.23688547 A6=115.79847847 A7=121.50651232 A8=115.88713489 A9=115.88713489 A10=119.11020497 A11=119.72007809 A12=111.05484284 A13=109.10809274 A14=112.59241738 A15=111.05484284 A16=112.59241738 A17=109.10809274 D1=7.14708922 D2=178.89949254 D3=0.3702158 D4=0.15922174 D5=-0.85637186 D6=-179.02933627 D7=179.63645384 D8=-179.63645384 D9=-179.51825318 D10=173.11238233 D11=59.13214132 D12=177.65526175 D13=-62.16636292 D14=-59.13214132 D15=62.16636292 D16=-177.65526175 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C7H10N2\BESSELMAN\27-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H6N2 4-dimethylam inopyridine Cs\\0,1\C,-0.0045616273,-0.0137490322,-0.0573208804\N,0.09 74554389,-0.3005024129,1.3642709181\C,1.3168122006,-0.1895800715,1.998 165975\C,2.456113772,0.3381725138,1.3483604915\C,3.6520478174,0.445527 7147,2.0485622425\N,3.8339856984,0.0764608055,3.3240380908\C,2.7532650 748,-0.43301287,3.9311871033\C,1.5050533212,-0.5914683937,3.3404882482 \H,0.6983160651,-1.0227523996,3.920764998\H,2.8909947427,-0.7423766519 ,4.9669729844\H,4.5257930078,0.8556030996,1.542661735\H,2.4199229599,0 .6600808997,0.3146210578\C,-0.9996781154,-0.9864537581,2.0270883445\H, -1.2450355322,-0.5062923784,2.9820745137\H,-1.8871027693,-0.9364939787 ,1.3935735256\H,-0.7775550008,-2.0462204518,2.2256151955\H,0.310184426 3,1.013901309,-0.2755489576\H,0.6052716633,-0.6945374605,-0.6709066585 \H,-1.0459816892,-0.114316415,-0.3682710019\\Version=EM64L-G09RevD.01\ State=1-A'\HF=-382.2573059\RMSD=2.378e-09\RMSF=2.422e-05\Dipole=-1.549 7757,-0.2413973,-0.8525272\Quadrupole=-1.499719,-0.9935339,2.4932529,1 .1163293,-2.3947294,-2.0808455\PG=CS [SG(C1N2),X(C6H10)]\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 9 minutes 51.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 06:05:11 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" --------------------------------- C5H6N2 4-dimethylaminopyridine Cs --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.017255091,0.0263684753,-0.0446597325 N,0,0.0847619752,-0.2603849054,1.376932066 C,0,1.3041187369,-0.1494625639,2.0108271228 C,0,2.4434203083,0.3782900213,1.3610216394 C,0,3.6393543537,0.4856452223,2.0612233904 N,0,3.8212922347,0.116578313,3.3366992387 C,0,2.7405716111,-0.3928953624,3.9438482512 C,0,1.4923598575,-0.5513508862,3.353149396 H,0,0.6856226014,-0.9826348921,3.9334261459 H,0,2.878301279,-0.7022591444,4.9796341323 H,0,4.5130995441,0.8957206071,1.5553228829 H,0,2.4072294963,0.7001984072,0.3272822056 C,0,-1.0123715791,-0.9463362506,2.0397494924 H,0,-1.2577289959,-0.4661748709,2.9947356615 H,0,-1.899796233,-0.8963764711,1.4062346734 H,0,-0.7902484644,-2.0061029442,2.2382763434 H,0,0.2974909626,1.0540188165,-0.2628878098 H,0,0.5925781996,-0.654419953,-0.6582455107 H,0,-1.0586751529,-0.0741989075,-0.3556098541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3788 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4538 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4138 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4138 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3402 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3402 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.39 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0967 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.0548 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.5924 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.1081 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.0346 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.6665 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.2272 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.7201 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.073 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 119.7201 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.1005 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.1005 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 115.7985 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.3832 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.5065 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 119.1102 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 125.0961 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.0165 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.8871 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 115.2369 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 125.0961 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 115.8871 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.0165 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3832 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.5065 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.1102 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 111.0548 calculate D2E/DX2 analytically ! ! A27 A(2,13,15) 109.1081 calculate D2E/DX2 analytically ! ! A28 A(2,13,16) 112.5924 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 107.6665 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 108.0346 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 108.2272 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -59.1321 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,13) 134.8117 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 62.1664 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,13) -103.8898 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -177.6553 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 16.2886 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 7.1471 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -173.1124 calculate D2E/DX2 analytically ! ! D9 D(13,2,3,4) 173.1124 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,8) -7.1471 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,14) -134.8117 calculate D2E/DX2 analytically ! ! D12 D(1,2,13,15) -16.2886 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,16) 103.8898 calculate D2E/DX2 analytically ! ! D14 D(3,2,13,14) 59.1321 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,15) 177.6553 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,16) -62.1664 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 178.8995 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) -1.2148 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -0.8564 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,12) 179.0293 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -178.8995 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 1.2148 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 0.8564 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -179.0293 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.3702 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.84 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,6) -179.5183 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,11) 0.2715 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.1592 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,7) -179.6365 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.1592 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.6365 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) -0.3702 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 179.5183 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 179.84 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) -0.2715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017255 0.026368 -0.044660 2 7 0 0.084762 -0.260385 1.376932 3 6 0 1.304119 -0.149463 2.010827 4 6 0 2.443420 0.378290 1.361022 5 6 0 3.639354 0.485645 2.061223 6 7 0 3.821292 0.116578 3.336699 7 6 0 2.740572 -0.392895 3.943848 8 6 0 1.492360 -0.551351 3.353149 9 1 0 0.685623 -0.982635 3.933426 10 1 0 2.878301 -0.702259 4.979634 11 1 0 4.513100 0.895721 1.555323 12 1 0 2.407229 0.700198 0.327282 13 6 0 -1.012372 -0.946336 2.039749 14 1 0 -1.257729 -0.466175 2.994736 15 1 0 -1.899796 -0.896376 1.406235 16 1 0 -0.790248 -2.006103 2.238276 17 1 0 0.297491 1.054019 -0.262888 18 1 0 0.592578 -0.654420 -0.658246 19 1 0 -1.058675 -0.074199 -0.355610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453808 0.000000 3 C 2.449892 1.378752 0.000000 4 C 2.855646 2.443651 1.413781 0.000000 5 C 4.244581 3.695936 2.420584 1.389988 0.000000 6 N 5.116265 4.236089 2.857425 2.422876 1.340205 7 C 4.867195 3.695936 2.420584 2.711829 2.263608 8 C 3.762686 2.443651 1.413781 2.395271 2.711829 9 H 4.163807 2.723663 2.184743 3.399887 3.792825 10 H 5.844542 4.580238 3.405503 3.801456 3.241518 11 H 4.882605 4.580238 3.405503 2.142209 1.089737 12 H 2.543720 2.723663 2.184743 1.083306 2.137923 13 C 2.506227 1.453808 2.449892 3.762686 4.867195 14 H 3.319533 2.112326 2.762507 4.132874 5.075316 15 H 2.549611 2.084182 3.344919 4.526627 5.746406 16 H 3.152817 2.134265 2.808064 4.112362 5.085424 17 H 1.096701 2.112326 2.762507 2.774654 4.110060 18 H 1.100844 2.134265 2.808064 2.927379 4.240060 19 H 1.091494 2.084182 3.344919 3.926352 5.312814 6 7 8 9 10 6 N 0.000000 7 C 1.340205 0.000000 8 C 2.422876 1.389988 0.000000 9 H 3.375911 2.137923 1.083306 0.000000 10 H 2.063725 1.089737 2.142209 2.445609 0.000000 11 H 2.063725 3.241518 3.801456 4.881923 4.117282 12 H 3.375911 3.792825 3.399887 4.335912 4.881923 13 C 5.116265 4.244581 2.855646 2.543720 4.882605 14 H 5.123768 4.110060 2.774654 2.219118 4.593724 15 H 6.122387 5.312814 3.926352 3.616425 5.969680 16 H 5.194094 4.240060 2.927379 2.469659 4.761650 17 H 5.123768 5.075316 4.132874 4.680561 6.101568 18 H 5.194094 5.085424 4.112362 4.604327 6.083790 19 H 6.122387 5.746406 4.526627 4.718438 6.660261 11 12 13 14 15 11 H 0.000000 12 H 2.445609 0.000000 13 C 5.844542 4.163807 0.000000 14 H 6.101568 4.680561 1.096701 0.000000 15 H 6.660261 4.718438 1.091494 1.766539 0.000000 16 H 6.083790 4.604327 1.100844 1.778243 1.776199 17 H 4.593724 2.219118 3.319533 3.916862 3.379065 18 H 4.761650 2.469659 3.152817 4.099188 3.245389 19 H 5.969680 3.616425 2.549611 3.379065 2.118385 16 17 18 19 16 H 0.000000 17 H 4.099188 0.000000 18 H 3.482685 1.778243 0.000000 19 H 3.245389 1.766539 1.776199 0.000000 Stoichiometry C7H10N2 Framework group CS[SG(CN2),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022041 2.284233 1.253113 2 7 0 -0.101479 1.557592 0.000000 3 6 0 -0.042962 0.180082 0.000000 4 6 0 -0.013786 -0.570649 1.197635 5 6 0 0.022041 -1.958615 1.131804 6 7 0 0.038928 -2.676170 0.000000 7 6 0 0.022041 -1.958615 -1.131804 8 6 0 -0.013786 -0.570649 -1.197635 9 1 0 -0.016848 -0.088964 -2.167956 10 1 0 0.041744 -2.531426 -2.058641 11 1 0 0.041744 -2.531426 2.058641 12 1 0 -0.016848 -0.088964 2.167956 13 6 0 0.022041 2.284233 -1.253113 14 1 0 -0.764496 1.989884 -1.958431 15 1 0 -0.089783 3.352526 -1.059193 16 1 0 0.995424 2.122941 -1.741343 17 1 0 -0.764496 1.989884 1.958431 18 1 0 0.995424 2.122941 1.741343 19 1 0 -0.089783 3.352526 1.059193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6005384 1.2175920 0.9211290 Standard basis: 6-31G(d) (6D, 7F) There are 88 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 88 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4648795009 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 6.70D-04 NBF= 88 67 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 88 67 Initial guess from the checkpoint file: "/scratch/webmo-13362/379274/Gau-20471.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=109779935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.257305898 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 155 NOA= 33 NOB= 33 NVA= 122 NVB= 122 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109692118. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.12D-14 2.78D-09 XBig12= 1.42D+02 8.76D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.12D-14 2.78D-09 XBig12= 4.40D+01 2.03D+00. 36 vectors produced by pass 2 Test12= 1.12D-14 2.78D-09 XBig12= 6.50D-01 1.05D-01. 36 vectors produced by pass 3 Test12= 1.12D-14 2.78D-09 XBig12= 4.33D-03 8.16D-03. 36 vectors produced by pass 4 Test12= 1.12D-14 2.78D-09 XBig12= 1.03D-05 6.19D-04. 33 vectors produced by pass 5 Test12= 1.12D-14 2.78D-09 XBig12= 1.47D-08 1.74D-05. 12 vectors produced by pass 6 Test12= 1.12D-14 2.78D-09 XBig12= 1.75D-11 5.57D-07. 2 vectors produced by pass 7 Test12= 1.12D-14 2.78D-09 XBig12= 1.57D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 227 with 36 vectors. Isotropic polarizability for W= 0.000000 83.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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 -- -14.36411 -14.30402 -10.23657 -10.22639 -10.22638 Alpha occ. eigenvalues -- -10.20697 -10.20696 -10.18085 -10.18084 -0.95774 Alpha occ. eigenvalues -- -0.91630 -0.78480 -0.75221 -0.72885 -0.67996 Alpha occ. eigenvalues -- -0.61376 -0.58562 -0.53190 -0.49453 -0.47294 Alpha occ. eigenvalues -- -0.46176 -0.44679 -0.43512 -0.41955 -0.41702 Alpha occ. eigenvalues -- -0.40066 -0.38895 -0.38000 -0.34368 -0.30646 Alpha occ. eigenvalues -- -0.24758 -0.23869 -0.20653 Alpha virt. eigenvalues -- 0.00531 0.00763 0.08121 0.10016 0.11938 Alpha virt. eigenvalues -- 0.12529 0.15157 0.15674 0.16299 0.16517 Alpha virt. eigenvalues -- 0.17234 0.17393 0.19111 0.21651 0.24004 Alpha virt. eigenvalues -- 0.24205 0.31877 0.33510 0.33921 0.37378 Alpha virt. eigenvalues -- 0.46960 0.47295 0.48594 0.50713 0.51882 Alpha virt. eigenvalues -- 0.53589 0.55408 0.58350 0.59064 0.59933 Alpha virt. eigenvalues -- 0.61823 0.62497 0.62684 0.65506 0.66463 Alpha virt. eigenvalues -- 0.69697 0.71947 0.72016 0.72965 0.79684 Alpha virt. eigenvalues -- 0.81358 0.82614 0.83701 0.84093 0.85540 Alpha virt. eigenvalues -- 0.86677 0.88062 0.88489 0.90434 0.91660 Alpha virt. eigenvalues -- 0.93540 0.95166 0.96059 0.96914 0.99649 Alpha virt. eigenvalues -- 1.02301 1.06740 1.10855 1.14892 1.16314 Alpha virt. eigenvalues -- 1.22226 1.25235 1.26876 1.33432 1.33651 Alpha virt. eigenvalues -- 1.37662 1.37777 1.44503 1.48440 1.50734 Alpha virt. eigenvalues -- 1.51478 1.54775 1.56941 1.57764 1.71626 Alpha virt. eigenvalues -- 1.79761 1.80408 1.82176 1.87194 1.89805 Alpha virt. eigenvalues -- 1.93962 1.95332 1.97409 2.01873 2.02767 Alpha virt. eigenvalues -- 2.05178 2.10305 2.14659 2.14723 2.19657 Alpha virt. eigenvalues -- 2.20716 2.21132 2.21270 2.25034 2.29151 Alpha virt. eigenvalues -- 2.30029 2.31168 2.39602 2.41675 2.48576 Alpha virt. eigenvalues -- 2.57003 2.57014 2.58902 2.61195 2.63357 Alpha virt. eigenvalues -- 2.71067 2.71402 2.78391 2.78803 2.90322 Alpha virt. eigenvalues -- 2.99685 3.19340 3.39309 4.01792 4.08709 Alpha virt. eigenvalues -- 4.11580 4.15541 4.26104 4.28540 4.33792 Alpha virt. eigenvalues -- 4.36494 4.66926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965292 0.323569 -0.039311 -0.010210 -0.000020 0.000007 2 N 0.323569 6.893347 0.336606 -0.076547 0.005014 0.000070 3 C -0.039311 0.336606 4.477119 0.511621 -0.007629 -0.043744 4 C -0.010210 -0.076547 0.511621 5.130033 0.485586 -0.034506 5 C -0.000020 0.005014 -0.007629 0.485586 4.778132 0.475461 6 N 0.000007 0.000070 -0.043744 -0.034506 0.475461 6.685084 7 C -0.000094 0.005014 -0.007629 -0.044097 -0.070355 0.475461 8 C 0.006029 -0.076547 0.511621 -0.054428 -0.044097 -0.034506 9 H -0.000047 -0.011988 -0.041286 0.006559 0.000118 0.004857 10 H 0.000002 -0.000101 0.002560 0.000627 0.005881 -0.052642 11 H -0.000008 -0.000101 0.002560 -0.066217 0.376820 -0.052642 12 H 0.007639 -0.011988 -0.041286 0.340262 -0.035457 0.004857 13 C -0.059076 0.323569 -0.039311 0.006029 -0.000094 0.000007 14 H 0.003950 -0.041449 -0.006336 -0.000168 0.000002 -0.000004 15 H -0.006740 -0.031689 0.003537 -0.000137 0.000002 0.000000 16 H 0.002021 -0.047841 -0.003238 0.000077 -0.000002 -0.000004 17 H 0.375246 -0.041449 -0.006336 0.004584 0.000219 -0.000004 18 H 0.369932 -0.047841 -0.003238 0.004582 0.000024 -0.000004 19 H 0.375232 -0.031689 0.003537 0.000424 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000094 0.006029 -0.000047 0.000002 -0.000008 0.007639 2 N 0.005014 -0.076547 -0.011988 -0.000101 -0.000101 -0.011988 3 C -0.007629 0.511621 -0.041286 0.002560 0.002560 -0.041286 4 C -0.044097 -0.054428 0.006559 0.000627 -0.066217 0.340262 5 C -0.070355 -0.044097 0.000118 0.005881 0.376820 -0.035457 6 N 0.475461 -0.034506 0.004857 -0.052642 -0.052642 0.004857 7 C 4.778132 0.485586 -0.035457 0.376820 0.005881 0.000118 8 C 0.485586 5.130033 0.340262 -0.066217 0.000627 0.006559 9 H -0.035457 0.340262 0.605981 -0.002559 0.000026 -0.000109 10 H 0.376820 -0.066217 -0.002559 0.605053 -0.000229 0.000026 11 H 0.005881 0.000627 0.000026 -0.000229 0.605053 -0.002559 12 H 0.000118 0.006559 -0.000109 0.000026 -0.002559 0.605981 13 C -0.000020 -0.010210 0.007639 -0.000008 0.000002 -0.000047 14 H 0.000219 0.004584 0.000361 -0.000002 0.000000 -0.000003 15 H -0.000005 0.000424 0.000020 0.000000 0.000000 -0.000001 16 H 0.000024 0.004582 0.000587 0.000000 0.000000 0.000001 17 H 0.000002 -0.000168 -0.000003 0.000000 -0.000002 0.000361 18 H -0.000002 0.000077 0.000001 0.000000 0.000000 0.000587 19 H 0.000002 -0.000137 -0.000001 0.000000 0.000000 0.000020 13 14 15 16 17 18 1 C -0.059076 0.003950 -0.006740 0.002021 0.375246 0.369932 2 N 0.323569 -0.041449 -0.031689 -0.047841 -0.041449 -0.047841 3 C -0.039311 -0.006336 0.003537 -0.003238 -0.006336 -0.003238 4 C 0.006029 -0.000168 -0.000137 0.000077 0.004584 0.004582 5 C -0.000094 0.000002 0.000002 -0.000002 0.000219 0.000024 6 N 0.000007 -0.000004 0.000000 -0.000004 -0.000004 -0.000004 7 C -0.000020 0.000219 -0.000005 0.000024 0.000002 -0.000002 8 C -0.010210 0.004584 0.000424 0.004582 -0.000168 0.000077 9 H 0.007639 0.000361 0.000020 0.000587 -0.000003 0.000001 10 H -0.000008 -0.000002 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 -0.000002 0.000000 12 H -0.000047 -0.000003 -0.000001 0.000001 0.000361 0.000587 13 C 4.965292 0.375246 0.375232 0.369932 0.003950 0.002021 14 H 0.375246 0.571578 -0.025536 -0.049953 0.000104 -0.000388 15 H 0.375232 -0.025536 0.551895 -0.031808 0.000366 -0.000135 16 H 0.369932 -0.049953 -0.031808 0.595963 -0.000388 0.001355 17 H 0.003950 0.000104 0.000366 -0.000388 0.571578 -0.049953 18 H 0.002021 -0.000388 -0.000135 0.001355 -0.049953 0.595963 19 H -0.006740 0.000366 0.006812 -0.000135 -0.025536 -0.031808 19 1 C 0.375232 2 N -0.031689 3 C 0.003537 4 C 0.000424 5 C -0.000005 6 N 0.000000 7 C 0.000002 8 C -0.000137 9 H -0.000001 10 H 0.000000 11 H 0.000000 12 H 0.000020 13 C -0.006740 14 H 0.000366 15 H 0.006812 16 H -0.000135 17 H -0.025536 18 H -0.031808 19 H 0.551895 Mulliken charges: 1 1 C -0.313413 2 N -0.467960 3 C 0.390184 4 C -0.204074 5 C 0.030400 6 N -0.427747 7 C 0.030400 8 C -0.204074 9 H 0.125039 10 H 0.130789 11 H 0.130789 12 H 0.125039 13 C -0.313413 14 H 0.167430 15 H 0.157763 16 H 0.158826 17 H 0.167430 18 H 0.158826 19 H 0.157763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170607 2 N -0.467960 3 C 0.390184 4 C -0.079035 5 C 0.161189 6 N -0.427747 7 C 0.161189 8 C -0.079035 13 C 0.170607 APT charges: 1 1 C 0.383994 2 N -0.831672 3 C 0.654001 4 C -0.282595 5 C 0.356302 6 N -0.590408 7 C 0.356302 8 C -0.282595 9 H 0.032410 10 H -0.010803 11 H -0.010803 12 H 0.032410 13 C 0.383994 14 H -0.029674 15 H -0.003220 16 H -0.062375 17 H -0.029674 18 H -0.062375 19 H -0.003220 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288725 2 N -0.831672 3 C 0.654001 4 C -0.250185 5 C 0.345499 6 N -0.590408 7 C 0.345499 8 C -0.250185 13 C 0.288725 Electronic spatial extent (au): = 1264.7522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0789 Y= 4.5368 Z= 0.0000 Tot= 4.5375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3591 YY= -57.0998 ZZ= -47.4335 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7283 YY= -3.4690 ZZ= 6.1973 XY= 0.2659 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4096 YYY= 55.5908 ZZZ= 0.0000 XYY= -0.6614 XXY= 3.1379 XXZ= 0.0000 XZZ= -0.5729 YZZ= -1.5299 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.2760 YYYY= -1233.7378 ZZZZ= -438.9542 XXXY= 4.0565 XXXZ= 0.0000 YYYX= 2.3337 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.9110 XXZZ= -91.1260 YYZZ= -243.6568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4838 N-N= 4.314648795009D+02 E-N=-1.748997106853D+03 KE= 3.785516758458D+02 Symmetry A' KE= 2.559379237474D+02 Symmetry A" KE= 1.226137520983D+02 Exact polarizability: 42.834 -0.468 116.315 0.000 0.000 92.708 Approx polarizability: 63.227 -2.406 180.590 0.000 0.000 146.261 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9779 -5.2980 -0.0006 0.0006 0.0009 9.1417 Low frequencies --- 73.1328 80.8095 146.1408 Diagonal vibrational polarizability: 14.6724805 21.5357810 2.9112180 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 -- 73.1327 80.7975 146.1393 Red. masses -- 2.2970 2.4900 1.6165 Frc consts -- 0.0072 0.0096 0.0203 IR Inten -- 4.0912 0.0048 0.1054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.03 0.20 -0.01 -0.01 0.04 -0.02 0.01 2 7 0.22 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.11 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 4 6 0.06 0.00 0.00 -0.12 0.00 0.00 -0.10 0.01 0.00 5 6 -0.03 0.00 0.00 -0.12 0.00 0.00 0.03 0.01 0.00 6 7 -0.07 0.00 0.00 0.00 0.00 0.00 0.13 0.01 0.00 7 6 -0.03 0.00 0.00 0.12 0.00 0.00 0.03 0.01 0.00 8 6 0.06 0.00 0.00 0.12 0.00 0.00 -0.10 0.01 0.00 9 1 0.07 0.01 0.00 0.23 0.00 0.00 -0.18 0.01 0.00 10 1 -0.07 0.00 0.00 0.22 0.00 0.00 0.06 0.01 0.00 11 1 -0.07 0.00 0.00 -0.22 0.00 0.00 0.06 0.01 0.00 12 1 0.07 0.01 0.00 -0.23 0.00 0.00 -0.18 0.01 0.00 13 6 -0.12 0.00 -0.03 -0.20 0.01 -0.01 0.04 -0.02 -0.01 14 1 -0.39 0.11 0.21 -0.17 -0.17 0.04 -0.16 0.25 0.09 15 1 0.09 0.01 0.03 -0.43 -0.01 -0.02 0.43 0.01 0.01 16 1 -0.30 -0.12 -0.34 -0.19 0.21 -0.06 -0.09 -0.35 -0.15 17 1 -0.39 0.11 -0.21 0.17 0.17 0.04 -0.16 0.25 -0.09 18 1 -0.30 -0.12 0.34 0.19 -0.21 -0.06 -0.09 -0.35 0.15 19 1 0.09 0.01 -0.03 0.43 0.01 -0.02 0.43 0.01 -0.01 4 5 6 A" A" A' Frequencies -- 185.8532 268.1297 274.1853 Red. masses -- 1.2593 2.2523 2.9103 Frc consts -- 0.0256 0.0954 0.1289 IR Inten -- 0.1601 0.0828 8.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.02 0.16 -0.04 0.00 0.05 0.00 2 7 0.00 0.00 0.02 0.00 0.00 0.05 0.26 0.00 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.11 -0.03 -0.01 0.00 4 6 -0.03 -0.03 0.02 0.01 -0.06 0.07 -0.17 -0.02 0.00 5 6 -0.04 -0.03 -0.01 0.03 -0.07 -0.04 -0.02 -0.02 0.00 6 7 0.00 0.00 -0.03 0.00 0.00 -0.09 0.16 -0.02 0.00 7 6 0.04 0.03 -0.01 -0.03 0.07 -0.04 -0.02 -0.02 0.00 8 6 0.03 0.03 0.02 -0.01 0.06 0.07 -0.17 -0.02 0.00 9 1 0.03 0.05 0.04 0.01 0.11 0.10 -0.21 -0.03 0.00 10 1 0.08 0.05 -0.03 -0.07 0.14 -0.08 0.00 -0.01 0.00 11 1 -0.08 -0.05 -0.03 0.07 -0.14 -0.08 0.00 -0.01 0.00 12 1 -0.03 -0.05 0.04 -0.01 -0.11 0.10 -0.21 -0.03 0.00 13 6 -0.03 -0.06 -0.02 0.02 -0.16 -0.04 0.00 0.05 0.00 14 1 -0.26 0.17 0.13 0.17 -0.43 -0.09 0.10 -0.23 0.01 15 1 0.37 -0.02 -0.02 -0.25 -0.16 -0.23 -0.39 0.01 0.01 16 1 -0.17 -0.39 -0.20 0.12 -0.03 0.11 0.05 0.40 -0.01 17 1 0.26 -0.17 0.13 -0.17 0.43 -0.09 0.10 -0.23 -0.01 18 1 0.17 0.39 -0.20 -0.12 0.03 0.11 0.05 0.40 0.01 19 1 -0.37 0.02 -0.02 0.25 0.16 -0.23 -0.39 0.01 -0.01 7 8 9 A' A" A" Frequencies -- 393.8092 406.7304 479.8636 Red. masses -- 3.2469 2.7668 3.6741 Frc consts -- 0.2967 0.2697 0.4985 IR Inten -- 0.8032 0.0156 2.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 -0.07 -0.01 0.01 0.00 0.01 0.16 0.14 2 7 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.17 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 4 6 0.02 -0.09 -0.04 0.21 0.00 0.01 0.00 0.07 -0.17 5 6 0.01 -0.12 -0.03 -0.19 -0.01 0.00 -0.01 0.10 -0.02 6 7 -0.01 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.04 7 6 0.01 -0.12 0.03 0.19 0.01 0.00 0.01 -0.10 -0.02 8 6 0.02 -0.09 0.04 -0.21 0.00 0.01 0.00 -0.07 -0.17 9 1 -0.01 -0.12 0.02 -0.39 -0.01 0.01 0.01 -0.19 -0.24 10 1 -0.01 -0.08 0.00 0.51 0.02 0.00 0.01 -0.20 0.04 11 1 -0.01 -0.08 0.00 -0.51 -0.02 0.00 -0.01 0.20 0.04 12 1 -0.01 -0.12 -0.02 0.39 0.01 0.01 -0.01 0.19 -0.24 13 6 0.00 0.22 0.07 0.01 -0.01 0.00 -0.01 -0.16 0.14 14 1 -0.06 0.46 0.04 0.05 -0.04 -0.03 0.00 -0.30 0.19 15 1 0.16 0.21 0.25 -0.06 -0.01 -0.02 0.00 -0.12 -0.08 16 1 -0.04 0.18 0.02 0.03 0.03 0.04 -0.01 -0.27 0.16 17 1 -0.06 0.46 -0.04 -0.05 0.04 -0.03 0.00 0.30 0.19 18 1 -0.04 0.18 -0.02 -0.03 -0.03 0.04 0.01 0.27 0.16 19 1 0.16 0.21 -0.25 0.06 0.01 -0.02 0.00 0.12 -0.08 10 11 12 A' A' A" Frequencies -- 543.4560 554.9277 683.9900 Red. masses -- 2.8683 3.2720 6.9415 Frc consts -- 0.4991 0.5937 1.9134 IR Inten -- 9.2165 2.7296 0.4007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.00 -0.01 0.16 0.00 0.00 0.02 2 7 -0.08 -0.10 0.00 -0.07 0.17 0.00 0.00 0.00 0.00 3 6 0.25 -0.07 0.00 0.15 0.14 0.00 0.00 0.00 0.15 4 6 0.02 0.01 0.05 0.02 0.00 -0.08 -0.01 0.26 0.21 5 6 -0.11 0.02 0.04 -0.07 -0.03 -0.07 -0.01 0.28 -0.25 6 7 0.15 0.09 0.00 0.10 -0.14 0.00 0.00 0.00 -0.11 7 6 -0.11 0.02 -0.04 -0.07 -0.03 0.07 0.01 -0.28 -0.25 8 6 0.02 0.01 -0.05 0.02 0.00 0.08 0.01 -0.26 0.21 9 1 -0.39 0.06 -0.02 -0.23 -0.13 0.02 0.00 -0.06 0.31 10 1 -0.43 -0.04 -0.01 -0.28 0.05 0.01 0.01 -0.23 -0.28 11 1 -0.43 -0.04 0.01 -0.28 0.05 -0.01 -0.01 0.23 -0.28 12 1 -0.39 0.06 0.02 -0.23 -0.13 -0.02 0.00 0.06 0.31 13 6 -0.01 0.00 0.09 0.00 -0.01 -0.16 0.00 0.00 0.02 14 1 0.01 0.13 0.01 0.02 -0.20 -0.11 -0.01 0.02 0.02 15 1 0.02 -0.02 0.21 -0.01 0.03 -0.40 0.01 0.00 0.04 16 1 0.01 0.03 0.12 0.01 -0.16 -0.08 -0.01 0.01 0.01 17 1 0.01 0.13 -0.01 0.02 -0.20 0.11 0.01 -0.02 0.02 18 1 0.01 0.03 -0.12 0.01 -0.16 0.08 0.01 -0.01 0.01 19 1 0.02 -0.02 -0.21 -0.01 0.03 0.40 -0.01 0.00 0.04 13 14 15 A' A' A' Frequencies -- 750.5371 765.6408 819.6321 Red. masses -- 3.2118 4.9082 1.8076 Frc consts -- 1.0660 1.6952 0.7155 IR Inten -- 0.9988 8.0736 44.8998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.11 0.21 0.01 0.00 0.00 2 7 -0.02 0.00 0.00 -0.03 0.07 0.00 0.05 0.00 0.00 3 6 0.22 0.00 0.00 -0.02 -0.13 0.00 -0.19 -0.01 0.00 4 6 -0.12 -0.01 0.01 0.01 -0.09 0.19 0.12 0.00 0.00 5 6 0.18 0.00 0.01 -0.01 -0.10 0.18 0.04 0.00 0.00 6 7 -0.22 0.01 0.00 0.01 0.20 0.00 -0.03 0.00 0.00 7 6 0.18 0.00 -0.01 -0.01 -0.10 -0.18 0.04 0.00 0.00 8 6 -0.12 -0.01 -0.01 0.01 -0.09 -0.19 0.12 0.00 0.00 9 1 -0.60 -0.02 -0.01 0.07 0.04 -0.13 -0.58 -0.01 -0.01 10 1 0.19 -0.01 0.00 0.00 -0.35 -0.03 -0.36 -0.01 0.00 11 1 0.19 -0.01 0.00 0.00 -0.35 0.03 -0.36 -0.01 0.00 12 1 -0.60 -0.02 0.01 0.07 0.04 0.13 -0.58 -0.01 0.01 13 6 0.00 0.00 -0.02 0.01 0.11 -0.21 0.01 0.00 0.00 14 1 0.02 0.00 -0.04 0.02 0.04 -0.19 0.00 -0.01 0.00 15 1 -0.02 0.00 -0.03 0.01 0.13 -0.29 -0.04 0.00 0.00 16 1 0.01 0.00 0.02 0.01 0.06 -0.19 0.00 0.02 -0.01 17 1 0.02 0.00 0.04 0.02 0.04 0.19 0.00 -0.01 0.00 18 1 0.01 0.00 -0.02 0.01 0.06 0.19 0.00 0.02 0.01 19 1 -0.02 0.00 0.03 0.01 0.13 0.29 -0.04 0.00 0.00 16 17 18 A" A' A' Frequencies -- 832.9774 961.6372 975.4592 Red. masses -- 1.2440 1.2894 3.0427 Frc consts -- 0.5085 0.7025 1.7058 IR Inten -- 0.0076 0.3447 17.9711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.18 2 7 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.19 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.13 0.00 4 6 0.10 0.00 0.00 -0.06 0.00 0.01 0.01 0.01 0.12 5 6 0.04 0.00 0.00 0.09 0.00 0.00 -0.01 -0.08 0.08 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 7 6 -0.04 0.00 0.00 0.09 0.00 0.00 -0.01 -0.08 -0.08 8 6 -0.10 0.00 0.00 -0.06 0.00 -0.01 0.01 0.01 -0.12 9 1 0.67 0.02 0.01 0.33 0.01 -0.01 -0.06 -0.09 -0.18 10 1 0.21 0.00 0.00 -0.62 -0.03 0.00 0.09 -0.19 -0.01 11 1 -0.21 0.00 0.00 -0.62 -0.03 0.00 0.09 -0.19 0.01 12 1 -0.67 -0.02 0.01 0.33 0.01 0.01 -0.06 -0.09 0.18 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.18 14 1 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.02 -0.31 0.30 15 1 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 0.04 -0.20 16 1 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.05 -0.26 0.17 17 1 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.31 -0.30 18 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.05 -0.26 -0.17 19 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 0.04 0.20 19 20 21 A" A' A" Frequencies -- 986.8739 1006.1527 1091.5250 Red. masses -- 1.4194 7.2683 1.5165 Frc consts -- 0.8145 4.3352 1.0645 IR Inten -- 0.0001 41.2198 25.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.01 -0.13 -0.03 2 7 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.10 3 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 4 6 -0.05 0.00 0.00 0.00 -0.19 -0.35 0.00 0.00 0.01 5 6 0.13 0.00 0.00 0.00 -0.09 0.05 0.00 0.00 0.01 6 7 0.00 0.00 0.00 -0.01 0.42 0.00 0.00 0.00 -0.02 7 6 -0.13 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 0.01 8 6 0.05 0.00 0.00 0.00 -0.19 0.35 0.00 0.00 0.01 9 1 -0.20 -0.01 0.00 0.00 -0.16 0.37 0.00 -0.07 -0.02 10 1 0.66 0.02 0.00 0.01 -0.15 -0.01 0.00 0.03 -0.01 11 1 -0.66 -0.02 0.00 0.01 -0.15 0.01 0.00 -0.03 -0.01 12 1 0.20 0.01 0.00 0.00 -0.16 -0.37 0.00 0.07 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.08 0.01 0.13 -0.03 14 1 0.00 0.00 -0.01 -0.02 -0.11 0.14 0.02 -0.28 0.14 15 1 0.00 0.00 0.00 0.00 0.01 -0.07 0.03 0.22 -0.52 16 1 0.00 0.00 0.01 -0.03 -0.08 0.03 -0.04 -0.23 0.00 17 1 0.00 0.00 -0.01 -0.02 -0.11 -0.14 -0.02 0.28 0.14 18 1 0.00 0.00 0.01 -0.03 -0.08 -0.03 0.04 0.23 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.07 -0.03 -0.22 -0.52 22 23 24 A' A" A' Frequencies -- 1100.1552 1139.3536 1153.4924 Red. masses -- 2.0399 1.6452 1.3287 Frc consts -- 1.4547 1.2583 1.0416 IR Inten -- 0.0212 4.0940 12.9489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.09 0.00 0.01 2 7 0.00 0.01 0.00 0.00 0.00 0.04 0.09 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.03 0.00 4 6 0.00 0.07 -0.07 0.00 -0.09 -0.06 0.00 0.00 0.00 5 6 0.00 -0.04 0.17 0.00 0.07 -0.05 0.00 -0.01 0.01 6 7 0.00 -0.11 0.00 0.00 0.00 0.10 0.00 0.00 0.00 7 6 0.00 -0.04 -0.17 0.00 -0.07 -0.05 0.00 -0.01 -0.01 8 6 0.00 0.07 0.07 0.00 0.09 -0.06 0.00 0.00 0.00 9 1 -0.02 0.54 0.31 -0.02 0.54 0.16 0.02 -0.01 0.00 10 1 0.00 0.05 -0.24 0.01 -0.37 0.13 0.00 -0.01 -0.01 11 1 0.00 0.05 0.24 -0.01 0.37 0.13 0.00 -0.01 0.01 12 1 -0.02 0.54 -0.31 0.02 -0.54 0.16 0.02 -0.01 0.00 13 6 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.09 0.00 -0.01 14 1 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.19 0.13 -0.38 15 1 -0.02 -0.03 0.02 -0.02 0.01 -0.05 0.20 0.03 -0.03 16 1 0.00 0.04 -0.03 0.00 0.02 -0.03 0.10 -0.19 0.45 17 1 -0.01 0.02 0.00 0.01 0.00 -0.01 0.19 0.13 0.38 18 1 0.00 0.04 0.03 0.00 -0.02 -0.03 0.10 -0.19 -0.45 19 1 -0.02 -0.03 -0.02 0.02 -0.01 -0.05 0.20 0.03 0.03 25 26 27 A" A' A' Frequencies -- 1155.3469 1214.4405 1268.2380 Red. masses -- 1.2321 1.6743 1.2500 Frc consts -- 0.9690 1.4549 1.1846 IR Inten -- 0.3702 3.4189 23.9541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 0.01 -0.09 0.04 0.00 -0.01 0.00 2 7 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 -0.04 -0.09 6 7 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.04 0.09 8 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 0.00 9 1 -0.01 -0.02 -0.01 0.01 -0.17 -0.11 -0.01 0.36 0.16 10 1 0.01 0.01 0.00 0.00 -0.14 0.02 0.01 -0.46 0.35 11 1 -0.01 -0.01 0.00 0.00 -0.14 -0.02 0.01 -0.46 -0.35 12 1 0.01 0.02 -0.01 0.01 -0.17 0.11 -0.01 0.36 -0.16 13 6 0.10 -0.01 0.01 0.01 -0.09 -0.04 0.00 -0.01 0.00 14 1 -0.18 -0.13 0.37 -0.06 0.25 -0.11 0.00 0.02 -0.02 15 1 -0.20 -0.05 0.05 -0.03 -0.19 0.46 0.00 -0.01 -0.01 16 1 -0.10 0.20 -0.46 0.06 0.26 -0.05 0.01 0.01 0.01 17 1 0.18 0.13 0.37 -0.06 0.25 0.11 0.00 0.02 0.02 18 1 0.10 -0.20 -0.46 0.06 0.26 0.05 0.01 0.01 -0.01 19 1 0.20 0.05 0.05 -0.03 -0.19 -0.46 0.00 -0.01 0.01 28 29 30 A" A" A" Frequencies -- 1274.2018 1340.4707 1390.9013 Red. masses -- 3.3591 5.4164 1.4259 Frc consts -- 3.2133 5.7342 1.6252 IR Inten -- 40.9260 0.6914 6.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.13 0.01 -0.01 0.14 0.00 0.01 -0.04 2 7 0.00 0.00 0.24 0.00 0.00 -0.25 0.00 0.00 0.10 3 6 0.00 0.00 0.23 0.00 0.00 0.15 0.00 0.00 -0.10 4 6 0.00 0.06 -0.08 0.00 0.15 -0.08 0.00 0.05 -0.01 5 6 0.00 -0.08 -0.07 0.00 -0.18 -0.14 0.00 0.02 0.02 6 7 0.00 0.00 0.11 0.00 0.00 0.29 0.00 0.00 0.06 7 6 0.00 0.08 -0.07 0.00 0.18 -0.14 0.00 -0.02 0.02 8 6 0.00 -0.06 -0.08 0.00 -0.15 -0.08 0.00 -0.05 -0.01 9 1 0.02 -0.43 -0.28 0.00 0.19 0.09 -0.01 0.34 0.18 10 1 0.00 0.00 -0.02 -0.01 0.26 -0.16 -0.01 0.48 -0.29 11 1 0.00 0.00 -0.02 0.01 -0.26 -0.16 0.01 -0.48 -0.29 12 1 -0.02 0.43 -0.28 0.00 -0.19 0.09 0.01 -0.34 0.18 13 6 0.00 0.01 -0.13 -0.01 0.01 0.14 0.00 -0.01 -0.04 14 1 -0.04 0.18 -0.14 0.07 -0.16 0.10 -0.04 0.10 -0.04 15 1 0.03 -0.04 0.19 0.01 0.08 -0.29 0.00 -0.02 0.00 16 1 0.06 0.20 -0.05 -0.08 -0.19 0.04 0.03 0.10 -0.01 17 1 0.04 -0.18 -0.14 -0.07 0.16 0.10 0.04 -0.10 -0.04 18 1 -0.06 -0.20 -0.05 0.08 0.19 0.04 -0.03 -0.10 -0.01 19 1 -0.03 0.04 0.19 -0.01 -0.08 -0.29 0.00 0.02 0.00 31 32 33 A' A" A" Frequencies -- 1408.0696 1466.4644 1481.2831 Red. masses -- 3.1906 1.4906 1.5946 Frc consts -- 3.7271 1.8887 2.0615 IR Inten -- 116.6355 3.6334 0.2108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.04 0.00 0.04 0.04 0.01 0.03 0.07 2 7 0.01 0.29 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 3 6 0.01 -0.21 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 4 6 0.00 -0.08 0.05 0.00 0.09 0.00 0.00 -0.10 0.01 5 6 0.00 0.04 -0.06 0.00 -0.08 0.02 0.00 0.08 -0.02 6 7 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 7 6 0.00 0.04 0.06 0.00 0.08 0.02 0.00 -0.08 -0.02 8 6 0.00 -0.08 -0.05 0.00 -0.09 0.00 0.00 0.10 0.01 9 1 -0.01 0.23 0.11 0.00 0.13 0.12 0.01 -0.22 -0.16 10 1 -0.01 0.34 -0.11 0.00 -0.23 0.22 0.00 0.18 -0.20 11 1 -0.01 0.34 0.11 0.00 0.23 0.22 0.00 -0.18 -0.20 12 1 -0.01 0.23 -0.11 0.00 -0.13 0.12 -0.01 0.22 -0.16 13 6 -0.02 -0.11 0.04 0.00 -0.04 0.04 -0.01 -0.03 0.07 14 1 -0.05 0.30 -0.12 0.04 0.28 -0.16 0.13 0.21 -0.21 15 1 0.07 -0.08 -0.03 0.05 0.05 -0.37 0.05 0.06 -0.34 16 1 0.06 0.32 0.01 -0.04 0.27 -0.16 -0.10 0.19 -0.24 17 1 -0.05 0.30 0.12 -0.04 -0.28 -0.16 -0.13 -0.21 -0.21 18 1 0.06 0.32 -0.01 0.04 -0.27 -0.16 0.10 -0.19 -0.24 19 1 0.07 -0.08 0.03 -0.05 -0.05 -0.37 -0.05 -0.06 -0.34 34 35 36 A' A" A' Frequencies -- 1510.7667 1511.6991 1519.4321 Red. masses -- 1.2433 1.0423 1.0568 Frc consts -- 1.6719 1.4034 1.4376 IR Inten -- 29.1280 1.5754 12.4065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.07 -0.04 -0.01 0.00 0.04 0.00 -0.01 2 7 0.00 0.02 0.00 0.00 0.00 0.01 0.02 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.00 4 6 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 6 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 8 6 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 -0.01 0.19 0.09 0.02 -0.01 -0.01 0.02 0.03 0.01 10 1 0.00 0.14 -0.06 0.00 0.00 0.00 0.00 0.05 -0.03 11 1 0.00 0.14 0.06 0.00 0.00 0.00 0.00 0.05 0.03 12 1 -0.01 0.19 -0.09 -0.02 0.01 -0.01 0.02 0.03 -0.01 13 6 0.01 0.03 -0.07 0.04 0.01 0.00 0.04 0.00 0.01 14 1 -0.17 -0.22 0.25 -0.04 0.34 -0.07 -0.04 0.35 -0.07 15 1 -0.04 -0.06 0.37 -0.50 -0.04 -0.05 -0.50 -0.04 -0.07 16 1 0.13 -0.19 0.29 -0.03 -0.36 0.02 -0.03 -0.33 0.02 17 1 -0.17 -0.22 -0.25 0.04 -0.34 -0.07 -0.04 0.35 0.07 18 1 0.13 -0.19 -0.29 0.03 0.36 0.02 -0.03 -0.33 -0.02 19 1 -0.04 -0.06 -0.37 0.50 0.04 -0.05 -0.50 -0.04 0.07 37 38 39 A" A' A' Frequencies -- 1543.3008 1555.9737 1567.9696 Red. masses -- 1.0721 1.2733 1.6680 Frc consts -- 1.5045 1.8163 2.4162 IR Inten -- 6.5842 1.9530 124.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.02 0.03 0.00 0.02 0.00 2 7 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.11 0.00 3 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 4 6 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.04 5 6 0.00 -0.01 0.01 0.00 0.06 0.05 0.00 0.08 0.06 6 7 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 -0.06 0.00 7 6 0.00 0.01 0.01 0.00 0.06 -0.05 0.00 0.08 -0.06 8 6 0.00 -0.02 -0.01 0.00 0.02 0.04 0.00 0.01 0.04 9 1 0.00 0.07 0.03 0.01 -0.19 -0.06 0.01 -0.18 -0.04 10 1 0.00 0.01 0.01 0.00 -0.21 0.11 0.01 -0.24 0.15 11 1 0.00 -0.01 0.01 0.00 -0.21 -0.11 0.01 -0.24 -0.15 12 1 0.00 -0.07 0.03 0.01 -0.19 0.06 0.01 -0.18 0.04 13 6 -0.01 0.03 0.02 0.01 -0.02 -0.03 0.00 0.02 0.00 14 1 0.34 -0.19 -0.29 -0.31 0.17 0.26 0.18 -0.18 -0.14 15 1 0.00 -0.02 0.22 -0.04 0.02 -0.17 -0.09 -0.07 0.39 16 1 -0.21 -0.18 -0.36 0.20 0.12 0.34 -0.11 -0.28 -0.13 17 1 -0.34 0.19 -0.29 -0.31 0.17 -0.26 0.18 -0.18 0.14 18 1 0.21 0.18 -0.36 0.20 0.12 -0.34 -0.11 -0.28 0.13 19 1 0.00 0.02 0.22 -0.04 0.02 0.17 -0.09 -0.07 -0.39 40 41 42 A" A' A" Frequencies -- 1600.8384 1659.8181 3008.0222 Red. masses -- 6.4018 5.0083 1.0467 Frc consts -- 9.6661 8.1294 5.5797 IR Inten -- 38.7641 286.7369 74.1795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.03 0.00 -0.03 2 7 0.00 0.00 -0.10 0.01 0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.41 0.01 -0.24 0.00 0.00 0.00 0.00 4 6 0.00 0.08 -0.22 -0.01 0.28 -0.06 0.00 0.00 0.00 5 6 0.00 0.13 0.21 0.01 -0.24 -0.07 0.00 0.00 0.00 6 7 0.00 0.00 -0.25 0.00 0.10 0.00 0.00 0.00 0.00 7 6 0.00 -0.13 0.21 0.01 -0.24 0.07 0.00 0.00 0.00 8 6 0.00 -0.08 -0.22 -0.01 0.28 0.06 0.00 0.00 0.00 9 1 -0.01 0.28 -0.06 0.01 -0.31 -0.24 0.00 0.01 -0.01 10 1 -0.01 0.35 -0.10 0.00 0.24 -0.25 0.00 0.00 0.00 11 1 0.01 -0.35 -0.10 0.00 0.24 0.25 0.00 0.00 0.00 12 1 0.01 -0.28 -0.06 0.01 -0.31 0.24 0.00 -0.01 -0.01 13 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.03 0.00 -0.03 14 1 -0.07 0.00 0.10 -0.05 -0.05 0.06 0.20 0.07 0.16 15 1 0.04 0.04 -0.13 -0.03 -0.02 0.13 0.03 -0.17 -0.04 16 1 0.04 0.04 0.09 0.05 -0.09 0.10 -0.56 0.10 0.26 17 1 0.07 0.00 0.10 -0.05 -0.05 -0.06 -0.20 -0.07 0.16 18 1 -0.04 -0.04 0.09 0.05 -0.09 -0.10 0.56 -0.10 0.26 19 1 -0.04 -0.04 -0.13 -0.03 -0.02 -0.13 -0.03 0.17 -0.04 43 44 45 A' A" A' Frequencies -- 3015.7289 3074.5686 3076.0547 Red. masses -- 1.0510 1.0921 1.0940 Frc consts -- 5.6318 6.0823 6.0990 IR Inten -- 59.2467 10.1732 58.2647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.06 0.00 -0.02 0.06 0.00 -0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 13 6 -0.03 0.00 0.03 -0.06 0.00 -0.02 0.06 0.00 0.02 14 1 -0.19 -0.06 -0.15 0.45 0.18 0.40 -0.46 -0.19 -0.41 15 1 -0.02 0.15 0.03 0.00 -0.14 -0.03 0.00 0.13 0.03 16 1 0.57 -0.10 -0.27 0.24 -0.05 -0.13 -0.23 0.05 0.12 17 1 -0.19 -0.06 0.15 -0.45 -0.18 0.40 -0.46 -0.19 0.41 18 1 0.57 -0.10 0.27 -0.24 0.05 -0.13 -0.23 0.05 -0.12 19 1 -0.02 0.15 -0.03 0.00 0.14 -0.03 0.00 0.13 -0.03 46 47 48 A" A' A" Frequencies -- 3144.1763 3156.2365 3160.6460 Red. masses -- 1.0986 1.0958 1.0877 Frc consts -- 6.3987 6.4315 6.4022 IR Inten -- 2.8958 40.9949 47.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.06 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.03 -0.07 10 1 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.37 0.59 11 1 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.37 0.59 12 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.07 13 6 0.00 -0.06 -0.02 0.00 0.06 0.02 0.00 0.00 0.00 14 1 0.14 0.04 0.11 -0.13 -0.04 -0.10 -0.01 0.00 -0.01 15 1 -0.07 0.65 0.13 0.07 -0.66 -0.13 0.00 -0.02 0.00 16 1 -0.09 0.00 0.04 0.08 0.00 -0.03 0.00 0.00 0.00 17 1 -0.14 -0.04 0.11 -0.13 -0.04 0.10 0.01 0.00 -0.01 18 1 0.09 0.00 0.04 0.08 0.00 0.03 0.00 0.00 0.00 19 1 0.07 -0.65 0.13 0.07 -0.66 0.13 0.00 0.02 0.00 49 50 51 A' A" A' Frequencies -- 3163.6797 3231.4097 3231.4297 Red. masses -- 1.0911 1.0907 1.0915 Frc consts -- 6.4345 6.7102 6.7155 IR Inten -- 23.5342 22.1204 3.0528 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 0.03 0.05 5 6 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 -0.01 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 6 0.00 0.00 0.01 0.00 0.03 -0.05 0.00 0.03 -0.05 9 1 0.00 0.04 -0.09 0.00 -0.32 0.62 0.00 -0.31 0.62 10 1 -0.01 0.37 0.59 0.00 0.04 0.06 0.00 0.06 0.08 11 1 -0.01 0.37 -0.59 0.00 -0.04 0.06 0.00 0.06 -0.08 12 1 0.00 0.04 0.09 0.00 0.32 0.62 0.00 -0.31 -0.62 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.02 0.01 0.02 0.02 0.01 0.01 15 1 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.02 0.01 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 122.08440 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.242038 1482.221671 1959.270776 X -0.007479 0.000000 0.999972 Y 0.999972 0.000000 0.007479 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17280 0.05844 0.04421 Rotational constants (GHZ): 3.60054 1.21759 0.92113 Zero-point vibrational energy 427100.4 (Joules/Mol) 102.07946 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.22 116.25 210.26 267.40 385.78 (Kelvin) 394.49 566.60 585.19 690.42 781.91 798.42 984.11 1079.85 1101.58 1179.27 1198.47 1383.58 1403.47 1419.89 1447.63 1570.46 1582.88 1639.27 1659.62 1662.28 1747.31 1824.71 1833.29 1928.64 2001.19 2025.90 2109.91 2131.23 2173.65 2175.00 2186.12 2220.46 2238.70 2255.96 2303.25 2388.11 4327.87 4338.96 4423.61 4425.75 4523.76 4541.11 4547.46 4551.82 4649.27 4649.30 Zero-point correction= 0.162674 (Hartree/Particle) Thermal correction to Energy= 0.171275 Thermal correction to Enthalpy= 0.172219 Thermal correction to Gibbs Free Energy= 0.128961 Sum of electronic and zero-point Energies= -382.094632 Sum of electronic and thermal Energies= -382.086031 Sum of electronic and thermal Enthalpies= -382.085087 Sum of electronic and thermal Free Energies= -382.128345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.476 31.546 91.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.313 Rotational 0.889 2.981 28.767 Vibrational 105.699 25.584 21.965 Vibration 1 0.599 1.967 4.067 Vibration 2 0.600 1.962 3.871 Vibration 3 0.617 1.907 2.722 Vibration 4 0.632 1.859 2.269 Vibration 5 0.673 1.732 1.608 Vibration 6 0.677 1.721 1.570 Vibration 7 0.761 1.483 0.986 Vibration 8 0.772 1.456 0.938 Vibration 9 0.836 1.295 0.710 Vibration 10 0.899 1.154 0.558 Vibration 11 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.481120D-59 -59.317747 -136.584159 Total V=0 0.321310D+16 15.506925 35.706013 Vib (Bot) 0.210104D-72 -72.677566 -167.346280 Vib (Bot) 1 0.281890D+01 0.450079 1.036345 Vib (Bot) 2 0.254857D+01 0.406296 0.935532 Vib (Bot) 3 0.138903D+01 0.142712 0.328607 Vib (Bot) 4 0.107848D+01 0.032813 0.075554 Vib (Bot) 5 0.721462D+00 -0.141787 -0.326476 Vib (Bot) 6 0.703344D+00 -0.152832 -0.351909 Vib (Bot) 7 0.454637D+00 -0.342335 -0.788256 Vib (Bot) 8 0.436048D+00 -0.360466 -0.830003 Vib (Bot) 9 0.348570D+00 -0.457710 -1.053915 Vib (Bot) 10 0.290579D+00 -0.536736 -1.235881 Vib (Bot) 11 0.281459D+00 -0.550585 -1.267769 Vib (V=0) 0.140315D+03 2.147105 4.943892 Vib (V=0) 1 0.336290D+01 0.526713 1.212803 Vib (V=0) 2 0.309715D+01 0.490963 1.130483 Vib (V=0) 3 0.197628D+01 0.295849 0.681217 Vib (V=0) 4 0.168875D+01 0.227565 0.523987 Vib (V=0) 5 0.137779D+01 0.139181 0.320477 Vib (V=0) 6 0.136296D+01 0.134482 0.309656 Vib (V=0) 7 0.117579D+01 0.070331 0.161942 Vib (V=0) 8 0.116343D+01 0.065740 0.151372 Vib (V=0) 9 0.110951D+01 0.045131 0.103918 Vib (V=0) 10 0.107830D+01 0.032741 0.075390 Vib (V=0) 11 0.107378D+01 0.030914 0.071182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.530207D+08 7.724445 17.786193 Rotational 0.431891D+06 5.635374 12.975928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021082 -0.000007071 0.000021761 2 7 -0.000000042 -0.000003742 -0.000001766 3 6 -0.000046196 -0.000016246 -0.000029636 4 6 0.000053636 -0.000000819 0.000067799 5 6 -0.000051523 -0.000009947 -0.000055435 6 7 0.000018233 -0.000004183 0.000006752 7 6 -0.000068824 -0.000026859 -0.000019195 8 6 0.000081755 0.000026667 0.000008900 9 1 -0.000007195 -0.000000206 0.000009280 10 1 0.000005628 -0.000001892 0.000002035 11 1 0.000005781 -0.000001743 0.000001716 12 1 0.000001266 0.000008065 -0.000008443 13 6 0.000030986 0.000002610 0.000001015 14 1 -0.000009818 0.000009363 0.000000683 15 1 -0.000009976 0.000007993 -0.000004799 16 1 0.000001453 0.000004192 -0.000006556 17 1 -0.000009157 0.000010009 -0.000000702 18 1 -0.000004627 -0.000001751 0.000006179 19 1 -0.000012463 0.000005561 0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081755 RMS 0.000024224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057868 RMS 0.000011757 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. ITU= 0 Eigenvalues --- 0.00049 0.00145 0.00436 0.01416 0.01479 Eigenvalues --- 0.01644 0.02028 0.02294 0.02789 0.03056 Eigenvalues --- 0.03657 0.03860 0.06461 0.06521 0.06562 Eigenvalues --- 0.06639 0.11404 0.11999 0.12967 0.13232 Eigenvalues --- 0.13587 0.13745 0.16838 0.17321 0.18430 Eigenvalues --- 0.18698 0.19777 0.19970 0.21650 0.22434 Eigenvalues --- 0.23962 0.28429 0.32194 0.32201 0.33231 Eigenvalues --- 0.33295 0.34789 0.35105 0.35149 0.35479 Eigenvalues --- 0.35706 0.36733 0.37239 0.38268 0.39995 Eigenvalues --- 0.40062 0.46211 0.48481 0.50569 0.52478 Eigenvalues --- 0.54675 Angle between quadratic step and forces= 76.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046814 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.14D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74730 -0.00002 0.00000 -0.00005 -0.00005 2.74725 R2 2.07247 0.00000 0.00000 0.00003 0.00003 2.07249 R3 2.08029 0.00000 0.00000 -0.00002 -0.00002 2.08028 R4 2.06263 0.00001 0.00000 0.00003 0.00003 2.06265 R5 2.60546 -0.00002 0.00000 -0.00008 -0.00008 2.60539 R6 2.74730 -0.00002 0.00000 -0.00005 -0.00005 2.74725 R7 2.67166 0.00000 0.00000 0.00001 0.00001 2.67167 R8 2.67166 0.00000 0.00000 0.00001 0.00001 2.67167 R9 2.62670 -0.00006 0.00000 -0.00013 -0.00013 2.62656 R10 2.04715 0.00001 0.00000 0.00004 0.00004 2.04719 R11 2.53262 0.00001 0.00000 0.00004 0.00004 2.53266 R12 2.05931 0.00000 0.00000 0.00001 0.00001 2.05931 R13 2.53262 0.00001 0.00000 0.00004 0.00004 2.53266 R14 2.62670 -0.00006 0.00000 -0.00013 -0.00013 2.62656 R15 2.05931 0.00000 0.00000 0.00001 0.00001 2.05931 R16 2.04715 0.00001 0.00000 0.00004 0.00004 2.04719 R17 2.07247 0.00000 0.00000 0.00003 0.00003 2.07249 R18 2.06263 0.00001 0.00000 0.00003 0.00003 2.06265 R19 2.08029 0.00000 0.00000 -0.00002 -0.00002 2.08028 A1 1.93827 0.00001 0.00000 0.00009 0.00009 1.93836 A2 1.96511 -0.00001 0.00000 -0.00007 -0.00007 1.96504 A3 1.90430 0.00000 0.00000 -0.00002 -0.00002 1.90428 A4 1.88556 0.00001 0.00000 0.00007 0.00007 1.88563 A5 1.87913 -0.00001 0.00000 -0.00007 -0.00007 1.87906 A6 1.88892 0.00000 0.00000 0.00000 0.00000 1.88892 A7 2.08951 0.00001 0.00000 -0.00003 -0.00003 2.08948 A8 2.07822 -0.00001 0.00000 0.00003 0.00003 2.07824 A9 2.08951 0.00001 0.00000 -0.00003 -0.00003 2.08948 A10 2.13106 0.00001 0.00000 0.00006 0.00006 2.13111 A11 2.13106 0.00001 0.00000 0.00006 0.00006 2.13111 A12 2.02106 -0.00002 0.00000 -0.00011 -0.00011 2.02095 A13 2.08363 0.00002 0.00000 0.00008 0.00008 2.08371 A14 2.12069 -0.00001 0.00000 -0.00004 -0.00004 2.12065 A15 2.07887 -0.00001 0.00000 -0.00004 -0.00004 2.07882 A16 2.18334 0.00000 0.00000 0.00000 0.00000 2.18334 A17 2.07723 0.00001 0.00000 0.00005 0.00005 2.07728 A18 2.02261 0.00000 0.00000 -0.00005 -0.00005 2.02257 A19 2.01126 -0.00001 0.00000 -0.00005 -0.00005 2.01121 A20 2.18334 0.00000 0.00000 0.00000 0.00000 2.18334 A21 2.02261 0.00000 0.00000 -0.00005 -0.00005 2.02257 A22 2.07723 0.00001 0.00000 0.00005 0.00005 2.07728 A23 2.08363 0.00002 0.00000 0.00008 0.00008 2.08371 A24 2.12069 -0.00001 0.00000 -0.00004 -0.00004 2.12065 A25 2.07887 -0.00001 0.00000 -0.00004 -0.00004 2.07882 A26 1.93827 0.00001 0.00000 0.00009 0.00009 1.93836 A27 1.90430 0.00000 0.00000 -0.00002 -0.00002 1.90428 A28 1.96511 -0.00001 0.00000 -0.00007 -0.00007 1.96504 A29 1.87913 -0.00001 0.00000 -0.00007 -0.00007 1.87906 A30 1.88556 0.00001 0.00000 0.00007 0.00007 1.88563 A31 1.88892 0.00000 0.00000 0.00000 0.00000 1.88892 D1 -1.03205 -0.00001 0.00000 -0.00082 -0.00082 -1.03287 D2 2.35291 0.00000 0.00000 -0.00070 -0.00070 2.35221 D3 1.08501 0.00000 0.00000 -0.00072 -0.00072 1.08429 D4 -1.81322 0.00000 0.00000 -0.00060 -0.00060 -1.81382 D5 -3.10067 0.00000 0.00000 -0.00078 -0.00078 -3.10144 D6 0.28429 0.00000 0.00000 -0.00066 -0.00066 0.28363 D7 0.12474 0.00000 0.00000 0.00007 0.00007 0.12481 D8 -3.02138 0.00000 0.00000 0.00004 0.00004 -3.02134 D9 3.02138 0.00000 0.00000 -0.00004 -0.00004 3.02134 D10 -0.12474 0.00000 0.00000 -0.00007 -0.00007 -0.12481 D11 -2.35291 0.00000 0.00000 0.00070 0.00070 -2.35221 D12 -0.28429 0.00000 0.00000 0.00066 0.00066 -0.28363 D13 1.81322 0.00000 0.00000 0.00060 0.00060 1.81382 D14 1.03205 0.00001 0.00000 0.00082 0.00082 1.03287 D15 3.10067 0.00000 0.00000 0.00078 0.00078 3.10144 D16 -1.08501 0.00000 0.00000 0.00072 0.00072 -1.08429 D17 3.12239 0.00001 0.00000 0.00042 0.00042 3.12280 D18 -0.02120 0.00000 0.00000 0.00041 0.00041 -0.02079 D19 -0.01495 0.00001 0.00000 0.00044 0.00044 -0.01450 D20 3.12465 0.00000 0.00000 0.00044 0.00044 3.12509 D21 -3.12239 -0.00001 0.00000 -0.00042 -0.00042 -3.12280 D22 0.02120 0.00000 0.00000 -0.00041 -0.00041 0.02079 D23 0.01495 -0.00001 0.00000 -0.00044 -0.00044 0.01450 D24 -3.12465 0.00000 0.00000 -0.00044 -0.00044 -3.12509 D25 0.00646 0.00000 0.00000 -0.00016 -0.00016 0.00630 D26 -3.13880 0.00000 0.00000 -0.00008 -0.00008 -3.13888 D27 -3.13318 0.00000 0.00000 -0.00015 -0.00015 -3.13334 D28 0.00474 0.00000 0.00000 -0.00008 -0.00008 0.00466 D29 0.00278 0.00000 0.00000 -0.00015 -0.00015 0.00263 D30 -3.13525 0.00000 0.00000 -0.00022 -0.00022 -3.13547 D31 -0.00278 0.00000 0.00000 0.00015 0.00015 -0.00263 D32 3.13525 0.00000 0.00000 0.00022 0.00022 3.13547 D33 -0.00646 0.00000 0.00000 0.00016 0.00016 -0.00630 D34 3.13318 0.00000 0.00000 0.00015 0.00015 3.13334 D35 3.13880 0.00000 0.00000 0.00008 0.00008 3.13888 D36 -0.00474 0.00000 0.00000 0.00008 0.00008 -0.00466 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-3.603952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4538 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3788 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4138 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4138 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3402 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3402 -DE/DX = 0.0 ! ! R14 R(7,8) 1.39 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0897 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0967 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0915 -DE/DX = 0.0 ! ! R19 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.0548 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.5924 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.1081 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.0346 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6665 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.2272 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7201 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.073 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.7201 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1005 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1005 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.7985 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3832 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.5065 -DE/DX = 0.0 ! ! A15 A(5,4,12) 119.1102 -DE/DX = 0.0 ! ! A16 A(4,5,6) 125.0961 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.0165 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.8871 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.2369 -DE/DX = 0.0 ! ! A20 A(6,7,8) 125.0961 -DE/DX = 0.0 ! ! A21 A(6,7,10) 115.8871 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0165 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3832 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.5065 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.1102 -DE/DX = 0.0 ! ! A26 A(2,13,14) 111.0548 -DE/DX = 0.0 ! ! A27 A(2,13,15) 109.1081 -DE/DX = 0.0 ! ! A28 A(2,13,16) 112.5924 -DE/DX = 0.0 ! ! A29 A(14,13,15) 107.6665 -DE/DX = 0.0 ! ! A30 A(14,13,16) 108.0346 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.2272 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -59.1321 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) 134.8117 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 62.1664 -DE/DX = 0.0 ! ! D4 D(18,1,2,13) -103.8898 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -177.6553 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 16.2886 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.1471 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -173.1124 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 173.1124 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) -7.1471 -DE/DX = 0.0 ! ! D11 D(1,2,13,14) -134.8117 -DE/DX = 0.0 ! ! D12 D(1,2,13,15) -16.2886 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 103.8898 -DE/DX = 0.0 ! ! D14 D(3,2,13,14) 59.1321 -DE/DX = 0.0 ! ! D15 D(3,2,13,15) 177.6553 -DE/DX = 0.0 ! ! D16 D(3,2,13,16) -62.1664 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 178.8995 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -1.2148 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.8564 -DE/DX = 0.0 ! ! D20 D(8,3,4,12) 179.0293 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -178.8995 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.2148 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.8564 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.0293 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.3702 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.84 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) -179.5183 -DE/DX = 0.0 ! ! D28 D(12,4,5,11) 0.2715 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.1592 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) -179.6365 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.1592 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.6365 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.3702 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.5183 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.84 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 5 minutes 46.3 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 06:05:40 2019.