Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199663/Gau-1694646.inp" -scrdir="/scratch/webmo-1704971/199663/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1694647. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ---------------------------------- C7H10N2 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 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 1.45347 B2 1.37592 B3 1.40961 B4 1.38521 B5 1.33603 B6 1.33603 B7 1.38521 B8 1.08026 B9 1.08648 B10 1.08648 B11 1.08026 B12 1.45347 B13 1.08807 B14 1.09796 B15 1.0922 B16 1.0922 B17 1.09796 B18 1.08807 A1 119.63504 A2 122.15693 A3 119.53429 A4 124.85714 A5 115.52319 A6 124.85714 A7 118.86633 A8 119.08992 A9 116.05271 A10 118.86633 A11 119.63504 A12 109.03062 A13 112.59421 A14 110.96658 A15 110.96658 A16 112.59421 A17 109.03062 D1 9.61632 D2 178.55808 D3 0.42764 D4 0.23258 D5 -0.23258 D6 179.54763 D7 179.75535 D8 -179.58943 D9 -179.54763 D10 170.81603 D11 176.68154 D12 -63.0727 D13 58.38343 D14 -58.38343 D15 63.0727 D16 -176.68154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 estimate D2E/DX2 ! ! R2 R(1,17) 1.0922 estimate D2E/DX2 ! ! R3 R(1,18) 1.098 estimate D2E/DX2 ! ! R4 R(1,19) 1.0881 estimate D2E/DX2 ! ! R5 R(2,3) 1.3759 estimate D2E/DX2 ! ! R6 R(2,13) 1.4535 estimate D2E/DX2 ! ! R7 R(3,4) 1.4096 estimate D2E/DX2 ! ! R8 R(3,8) 1.4096 estimate D2E/DX2 ! ! R9 R(4,5) 1.3852 estimate D2E/DX2 ! ! R10 R(4,12) 1.0803 estimate D2E/DX2 ! ! R11 R(5,6) 1.336 estimate D2E/DX2 ! ! R12 R(5,11) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.336 estimate D2E/DX2 ! ! R14 R(7,8) 1.3852 estimate D2E/DX2 ! ! R15 R(7,10) 1.0865 estimate D2E/DX2 ! ! R16 R(8,9) 1.0803 estimate D2E/DX2 ! ! R17 R(13,14) 1.0881 estimate D2E/DX2 ! ! R18 R(13,15) 1.098 estimate D2E/DX2 ! ! R19 R(13,16) 1.0922 estimate D2E/DX2 ! ! A1 A(2,1,17) 110.9666 estimate D2E/DX2 ! ! A2 A(2,1,18) 112.5942 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.0306 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.205 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.5658 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.3218 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.635 estimate D2E/DX2 ! ! A8 A(1,2,13) 118.0787 estimate D2E/DX2 ! ! A9 A(3,2,13) 119.635 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.1569 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.1569 estimate D2E/DX2 ! ! A12 A(4,3,8) 115.6848 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.5343 estimate D2E/DX2 ! ! A14 A(3,4,12) 121.5994 estimate D2E/DX2 ! ! A15 A(5,4,12) 118.8663 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.8571 estimate D2E/DX2 ! ! A17 A(4,5,11) 119.0899 estimate D2E/DX2 ! ! A18 A(6,5,11) 116.0527 estimate D2E/DX2 ! ! A19 A(5,6,7) 115.5232 estimate D2E/DX2 ! ! A20 A(6,7,8) 124.8571 estimate D2E/DX2 ! ! A21 A(6,7,10) 116.0527 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.0899 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.5343 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.5994 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.8663 estimate D2E/DX2 ! ! A26 A(2,13,14) 109.0306 estimate D2E/DX2 ! ! A27 A(2,13,15) 112.5942 estimate D2E/DX2 ! ! A28 A(2,13,16) 110.9666 estimate D2E/DX2 ! ! A29 A(14,13,15) 108.3218 estimate D2E/DX2 ! ! A30 A(14,13,16) 107.5658 estimate D2E/DX2 ! ! A31 A(15,13,16) 108.205 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -58.3834 estimate D2E/DX2 ! ! D2 D(17,1,2,13) 140.1273 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 63.0727 estimate D2E/DX2 ! ! D4 D(18,1,2,13) -98.4166 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -176.6815 estimate D2E/DX2 ! ! D6 D(19,1,2,13) 21.8292 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 9.6163 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -170.816 estimate D2E/DX2 ! ! D9 D(13,2,3,4) 170.816 estimate D2E/DX2 ! ! D10 D(13,2,3,8) -9.6163 estimate D2E/DX2 ! ! D11 D(1,2,13,14) -21.8292 estimate D2E/DX2 ! ! D12 D(1,2,13,15) 98.4166 estimate D2E/DX2 ! ! D13 D(1,2,13,16) -140.1273 estimate D2E/DX2 ! ! D14 D(3,2,13,14) 176.6815 estimate D2E/DX2 ! ! D15 D(3,2,13,15) -63.0727 estimate D2E/DX2 ! ! D16 D(3,2,13,16) 58.3834 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 178.5581 estimate D2E/DX2 ! ! D18 D(2,3,4,12) -1.4673 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -1.0358 estimate D2E/DX2 ! ! D20 D(8,3,4,12) 178.9388 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -178.5581 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 1.4673 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 1.0358 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -178.9388 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.4276 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.7553 estimate D2E/DX2 ! ! D27 D(12,4,5,6) -179.5476 estimate D2E/DX2 ! ! D28 D(12,4,5,11) 0.2694 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.2326 estimate D2E/DX2 ! ! D30 D(11,5,6,7) -179.5894 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.2326 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 179.5894 estimate D2E/DX2 ! ! D33 D(6,7,8,3) -0.4276 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 179.5476 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 179.7553 estimate D2E/DX2 ! ! D36 D(10,7,8,9) -0.2694 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.453466 3 6 0 1.195942 0.000000 2.133824 4 6 0 2.429847 0.199351 1.482114 5 6 0 3.599012 0.218698 2.224735 6 7 0 3.665562 0.051760 3.548620 7 6 0 2.496450 -0.150444 4.162834 8 6 0 1.265531 -0.190467 3.528767 9 1 0 0.379537 -0.368342 4.120659 10 1 0 2.541297 -0.294176 5.238829 11 1 0 4.545654 0.376890 1.715540 12 1 0 2.489108 0.337950 0.412424 13 6 0 -1.216050 -0.407138 2.137591 14 1 0 -2.060494 -0.286519 1.462124 15 1 0 -1.184397 -1.454026 2.467054 16 1 0 -1.401248 0.220362 3.012148 17 1 0 0.534657 0.868510 -0.390815 18 1 0 0.459061 -0.903790 -0.421839 19 1 0 -1.026873 0.059541 -0.354790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453466 0.000000 3 C 2.446115 1.375923 0.000000 4 C 2.853167 2.438179 1.409606 0.000000 5 C 4.236763 3.687217 2.414713 1.385209 0.000000 6 N 5.102129 4.222403 2.846638 2.412305 1.336027 7 C 4.856345 3.687217 2.414713 2.704265 2.260119 8 C 3.753671 2.438179 1.409606 2.386709 2.704265 9 H 4.154462 2.719125 2.179382 3.389390 3.782084 10 H 5.830099 4.568774 3.396701 3.790632 3.235207 11 H 4.873202 4.568774 3.396701 2.136035 1.086478 12 H 2.545577 2.719125 2.179382 1.080259 2.128515 13 C 2.492756 1.453466 2.446115 3.753671 4.856345 14 H 2.542742 2.080337 3.337312 4.516595 5.732960 15 H 3.098926 2.131747 2.809136 4.094694 5.073236 16 H 3.329428 2.107497 2.750529 4.125377 5.061879 17 H 1.092202 2.107497 2.750529 2.747250 4.080885 18 H 1.097963 2.131747 2.809136 2.953974 4.257185 19 H 1.088067 2.080337 3.337312 3.916973 5.298876 6 7 8 9 10 6 N 0.000000 7 C 1.336027 0.000000 8 C 2.412305 1.385209 0.000000 9 H 3.361796 2.128515 1.080259 0.000000 10 H 2.059235 1.086478 2.136035 2.434956 0.000000 11 H 2.059235 3.235207 3.790632 4.867904 4.108690 12 H 3.361796 3.782084 3.389390 4.324366 4.867904 13 C 5.102129 4.236763 2.853167 2.545577 4.873202 14 H 6.103737 5.298876 3.916973 3.609467 5.953153 15 H 5.192232 4.257185 2.953974 2.521707 4.786312 16 H 5.097920 4.080885 2.747250 2.178662 4.557030 17 H 5.097920 5.061879 4.125377 4.680520 6.088624 18 H 5.192232 5.073236 4.094694 4.574639 6.062219 19 H 6.103737 5.732960 4.516595 4.710702 6.644210 11 12 13 14 15 11 H 0.000000 12 H 2.434956 0.000000 13 C 5.830099 4.154462 0.000000 14 H 6.644210 4.710702 1.088067 0.000000 15 H 6.062219 4.574639 1.097963 1.772146 0.000000 16 H 6.088624 4.680520 1.092202 1.759007 1.774184 17 H 4.557030 2.178662 3.329428 3.391503 4.064079 18 H 4.786312 2.521707 3.098926 3.206010 3.368889 19 H 5.953153 3.609467 2.542742 2.118798 3.206010 16 17 18 19 16 H 0.000000 17 H 3.968373 0.000000 18 H 4.064079 1.774184 0.000000 19 H 3.391503 1.759007 1.772146 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 0.029618 2.280888 1.246378 2 7 0 -0.135502 1.551613 -0.000000 3 6 0 -0.057229 0.177919 -0.000000 4 6 0 -0.019043 -0.571371 1.193354 5 6 0 0.029618 -1.954278 1.130060 6 7 0 0.052305 -2.666611 0.000000 7 6 0 0.029618 -1.954278 -1.130060 8 6 0 -0.019043 -0.571371 -1.193354 9 1 0 -0.026330 -0.093587 -2.162183 10 1 0 0.054786 -2.524801 -2.054345 11 1 0 0.054786 -2.524801 2.054345 12 1 0 -0.026330 -0.093587 2.162183 13 6 0 0.029618 2.280888 -1.246378 14 1 0 -0.122297 3.341949 -1.059399 15 1 0 1.027464 2.147013 -1.684445 16 1 0 -0.711897 1.966723 -1.984187 17 1 0 -0.711897 1.966723 1.984187 18 1 0 1.027464 2.147013 1.684445 19 1 0 -0.122297 3.341949 1.059399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6231034 1.2227816 0.9260624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 141 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.5755450998 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= 303 RedAO= T EigKep= 2.65D-06 NBF= 168 135 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 168 135 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.369377032 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0043 ********************************************************************** 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') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -14.34877 -14.29063 -10.22778 -10.21328 -10.21326 Alpha occ. eigenvalues -- -10.19707 -10.19707 -10.17026 -10.17025 -0.96886 Alpha occ. eigenvalues -- -0.92980 -0.79630 -0.76254 -0.73685 -0.68989 Alpha occ. eigenvalues -- -0.62471 -0.59579 -0.54223 -0.50661 -0.48223 Alpha occ. eigenvalues -- -0.46955 -0.45669 -0.44639 -0.42907 -0.42338 Alpha occ. eigenvalues -- -0.41032 -0.39556 -0.39311 -0.35382 -0.31865 Alpha occ. eigenvalues -- -0.26053 -0.25217 -0.21912 Alpha virt. eigenvalues -- -0.01371 -0.01286 -0.00708 0.01149 0.01691 Alpha virt. eigenvalues -- 0.03228 0.03461 0.03685 0.04047 0.06023 Alpha virt. eigenvalues -- 0.06455 0.06778 0.07042 0.08070 0.09265 Alpha virt. eigenvalues -- 0.09452 0.09881 0.10388 0.10975 0.13697 Alpha virt. eigenvalues -- 0.14354 0.14394 0.14681 0.14975 0.15410 Alpha virt. eigenvalues -- 0.15454 0.16027 0.17593 0.18148 0.18963 Alpha virt. eigenvalues -- 0.19341 0.20065 0.20972 0.21041 0.21248 Alpha virt. eigenvalues -- 0.21315 0.22552 0.23149 0.23553 0.23690 Alpha virt. eigenvalues -- 0.24450 0.25574 0.25796 0.26186 0.26983 Alpha virt. eigenvalues -- 0.28061 0.28440 0.29288 0.30875 0.31228 Alpha virt. eigenvalues -- 0.32388 0.33566 0.33729 0.34159 0.36617 Alpha virt. eigenvalues -- 0.39578 0.39972 0.44281 0.45445 0.46490 Alpha virt. eigenvalues -- 0.47734 0.49706 0.50357 0.51546 0.52168 Alpha virt. eigenvalues -- 0.52779 0.53796 0.54908 0.55927 0.57604 Alpha virt. eigenvalues -- 0.58821 0.59558 0.60237 0.60282 0.62641 Alpha virt. eigenvalues -- 0.62754 0.63026 0.64661 0.65590 0.66008 Alpha virt. eigenvalues -- 0.66317 0.67517 0.69035 0.71016 0.72402 Alpha virt. eigenvalues -- 0.73035 0.73721 0.74383 0.76290 0.76350 Alpha virt. eigenvalues -- 0.77776 0.78652 0.79005 0.79505 0.80779 Alpha virt. eigenvalues -- 0.83714 0.85593 0.85894 0.86820 0.86906 Alpha virt. eigenvalues -- 0.87596 0.89755 0.92731 0.93489 0.93709 Alpha virt. eigenvalues -- 0.95843 0.97271 0.97689 0.99944 1.01526 Alpha virt. eigenvalues -- 1.03944 1.07308 1.09257 1.09884 1.11512 Alpha virt. eigenvalues -- 1.17595 1.17826 1.18908 1.22122 1.22198 Alpha virt. eigenvalues -- 1.24513 1.26328 1.28746 1.29312 1.33146 Alpha virt. eigenvalues -- 1.34223 1.35873 1.37347 1.40557 1.42809 Alpha virt. eigenvalues -- 1.43982 1.44123 1.46580 1.48745 1.49171 Alpha virt. eigenvalues -- 1.49878 1.51741 1.52376 1.53765 1.54648 Alpha virt. eigenvalues -- 1.60796 1.65311 1.71508 1.73336 1.73611 Alpha virt. eigenvalues -- 1.76909 1.79126 1.79574 1.83508 1.85040 Alpha virt. eigenvalues -- 1.86223 1.87644 1.89352 1.90652 1.95200 Alpha virt. eigenvalues -- 1.99415 2.00696 2.03002 2.06805 2.14353 Alpha virt. eigenvalues -- 2.17252 2.17748 2.21136 2.22510 2.26023 Alpha virt. eigenvalues -- 2.32276 2.33597 2.34004 2.35686 2.36244 Alpha virt. eigenvalues -- 2.39392 2.42500 2.44073 2.49803 2.50047 Alpha virt. eigenvalues -- 2.59680 2.61773 2.64322 2.69107 2.72264 Alpha virt. eigenvalues -- 2.74507 2.75683 2.77285 2.80687 2.82357 Alpha virt. eigenvalues -- 2.82532 2.83252 2.87854 2.88266 2.96490 Alpha virt. eigenvalues -- 2.98012 3.01468 3.02581 3.03197 3.06709 Alpha virt. eigenvalues -- 3.10766 3.13042 3.16763 3.17817 3.24968 Alpha virt. eigenvalues -- 3.27012 3.27507 3.28621 3.30240 3.31704 Alpha virt. eigenvalues -- 3.31846 3.35192 3.39156 3.40385 3.40505 Alpha virt. eigenvalues -- 3.42085 3.43601 3.45834 3.45872 3.51932 Alpha virt. eigenvalues -- 3.54228 3.56340 3.59206 3.59764 3.60512 Alpha virt. eigenvalues -- 3.62236 3.64604 3.64889 3.66377 3.69018 Alpha virt. eigenvalues -- 3.73210 3.74505 3.76979 3.79873 3.83092 Alpha virt. eigenvalues -- 3.84042 3.90727 3.92120 3.92965 3.97828 Alpha virt. eigenvalues -- 3.97916 4.00089 4.08986 4.12226 4.18540 Alpha virt. eigenvalues -- 4.19581 4.24491 4.28822 4.34819 4.55647 Alpha virt. eigenvalues -- 4.58274 4.82618 4.95201 5.03406 5.04372 Alpha virt. eigenvalues -- 5.08223 5.13059 5.15228 5.17269 5.25775 Alpha virt. eigenvalues -- 5.27811 5.42944 5.64622 5.65633 5.66872 Alpha virt. eigenvalues -- 5.72834 23.81294 23.95857 24.04571 24.04703 Alpha virt. eigenvalues -- 24.08923 24.15654 24.15796 35.68076 35.69681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975137 0.357109 -0.171775 0.017203 -0.016390 -0.000642 2 N 0.357109 6.594322 0.364758 -0.128377 -0.036765 0.003784 3 C -0.171775 0.364758 5.309179 0.136543 0.160976 -0.159010 4 C 0.017203 -0.128377 0.136543 5.916126 0.155410 0.187379 5 C -0.016390 -0.036765 0.160976 0.155410 5.431389 0.242773 6 N -0.000642 0.003784 -0.159010 0.187379 0.242773 6.785731 7 C 0.009612 -0.036765 0.160976 -0.345866 0.075897 0.242773 8 C -0.015478 -0.128377 0.136543 -0.168057 -0.345866 0.187379 9 H 0.002281 -0.004457 -0.033377 0.020239 0.003162 0.002313 10 H 0.000343 -0.000351 0.040397 -0.009714 0.021508 -0.078296 11 H 0.001228 -0.000351 0.040397 -0.095860 0.431223 -0.078296 12 H 0.001608 -0.004457 -0.033377 0.365738 -0.023693 0.002313 13 C -0.088688 0.357109 -0.171775 -0.015478 0.009612 -0.000642 14 H -0.007576 -0.044086 0.005058 -0.006723 0.000632 -0.000011 15 H -0.008559 -0.032763 -0.063232 -0.011234 0.000071 -0.000141 16 H 0.006078 -0.058141 -0.008292 -0.002115 -0.002397 0.000027 17 H 0.406549 -0.058141 -0.008292 0.013934 0.007499 0.000027 18 H 0.422331 -0.032763 -0.063232 0.066698 0.002312 -0.000141 19 H 0.411768 -0.044086 0.005058 0.004839 0.001115 -0.000011 7 8 9 10 11 12 1 C 0.009612 -0.015478 0.002281 0.000343 0.001228 0.001608 2 N -0.036765 -0.128377 -0.004457 -0.000351 -0.000351 -0.004457 3 C 0.160976 0.136543 -0.033377 0.040397 0.040397 -0.033377 4 C -0.345866 -0.168057 0.020239 -0.009714 -0.095860 0.365738 5 C 0.075897 -0.345866 0.003162 0.021508 0.431223 -0.023693 6 N 0.242773 0.187379 0.002313 -0.078296 -0.078296 0.002313 7 C 5.431389 0.155410 -0.023693 0.431223 0.021508 0.003162 8 C 0.155410 5.916126 0.365738 -0.095860 -0.009714 0.020239 9 H -0.023693 0.365738 0.594102 -0.004699 0.000150 -0.000442 10 H 0.431223 -0.095860 -0.004699 0.607211 -0.000205 0.000150 11 H 0.021508 -0.009714 0.000150 -0.000205 0.607211 -0.004699 12 H 0.003162 0.020239 -0.000442 0.000150 -0.004699 0.594102 13 C -0.016390 0.017203 0.001608 0.001228 0.000343 0.002281 14 H 0.001115 0.004839 0.000475 0.000002 -0.000001 0.000012 15 H 0.002312 0.066698 -0.001590 0.000020 -0.000000 0.000035 16 H 0.007499 0.013934 -0.002134 0.000018 -0.000001 0.000017 17 H -0.002397 -0.002115 0.000017 -0.000001 0.000018 -0.002134 18 H 0.000071 -0.011234 0.000035 -0.000000 0.000020 -0.001590 19 H 0.000632 -0.006723 0.000012 -0.000001 0.000002 0.000475 13 14 15 16 17 18 1 C -0.088688 -0.007576 -0.008559 0.006078 0.406549 0.422331 2 N 0.357109 -0.044086 -0.032763 -0.058141 -0.058141 -0.032763 3 C -0.171775 0.005058 -0.063232 -0.008292 -0.008292 -0.063232 4 C -0.015478 -0.006723 -0.011234 -0.002115 0.013934 0.066698 5 C 0.009612 0.000632 0.000071 -0.002397 0.007499 0.002312 6 N -0.000642 -0.000011 -0.000141 0.000027 0.000027 -0.000141 7 C -0.016390 0.001115 0.002312 0.007499 -0.002397 0.000071 8 C 0.017203 0.004839 0.066698 0.013934 -0.002115 -0.011234 9 H 0.001608 0.000475 -0.001590 -0.002134 0.000017 0.000035 10 H 0.001228 0.000002 0.000020 0.000018 -0.000001 -0.000000 11 H 0.000343 -0.000001 -0.000000 -0.000001 0.000018 0.000020 12 H 0.002281 0.000012 0.000035 0.000017 -0.002134 -0.001590 13 C 4.975137 0.411768 0.422331 0.406549 0.006078 -0.008559 14 H 0.411768 0.561511 -0.032854 -0.021146 0.001142 -0.000310 15 H 0.422331 -0.032854 0.575843 -0.053230 -0.001463 0.004920 16 H 0.406549 -0.021146 -0.053230 0.585571 0.000507 -0.001463 17 H 0.006078 0.001142 -0.001463 0.000507 0.585571 -0.053230 18 H -0.008559 -0.000310 0.004920 -0.001463 -0.053230 0.575843 19 H -0.007576 0.006852 -0.000310 0.001142 -0.021146 -0.032854 19 1 C 0.411768 2 N -0.044086 3 C 0.005058 4 C 0.004839 5 C 0.001115 6 N -0.000011 7 C 0.000632 8 C -0.006723 9 H 0.000012 10 H -0.000001 11 H 0.000002 12 H 0.000475 13 C -0.007576 14 H 0.006852 15 H -0.000310 16 H 0.001142 17 H -0.021146 18 H -0.032854 19 H 0.561511 Mulliken charges: 1 1 C -0.302141 2 N -0.067203 3 C 0.352478 4 C -0.100687 5 C -0.118469 6 N -0.337309 7 C -0.118469 8 C -0.100687 9 H 0.080261 10 H 0.087027 11 H 0.087027 12 H 0.080261 13 C -0.302141 14 H 0.119302 15 H 0.133147 16 H 0.127577 17 H 0.127577 18 H 0.133147 19 H 0.119302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077885 2 N -0.067203 3 C 0.352478 4 C -0.020425 5 C -0.031442 6 N -0.337309 7 C -0.031442 8 C -0.020425 13 C 0.077885 Electronic spatial extent (au): = 1262.4259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0653 Y= 4.7326 Z= 0.0000 Tot= 4.7331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0286 YY= -59.1242 ZZ= -48.3955 XY= 0.3465 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8458 YY= -3.9414 ZZ= 6.7873 XY= 0.3465 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3195 YYY= 61.0745 ZZZ= 0.0000 XYY= -1.1165 XXY= 4.5245 XXZ= 0.0000 XZZ= -0.9331 YZZ= -1.9667 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.7442 YYYY= -1281.9462 ZZZZ= -449.0557 XXXY= 5.4972 XXXZ= -0.0000 YYYX= 2.6094 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -223.2291 XXZZ= -96.8727 YYZZ= -249.2660 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.8347 N-N= 4.325755450998D+02 E-N=-1.753247464306D+03 KE= 3.807205302759D+02 Symmetry A' KE= 2.573071674992D+02 Symmetry A" KE= 1.234133627767D+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 0.000059951 0.000019049 0.000024752 2 7 0.000001529 0.000014754 0.000003680 3 6 0.000016670 -0.000077412 -0.000005261 4 6 -0.000088848 0.000039031 -0.000055426 5 6 0.000039985 0.000064841 0.000071218 6 7 -0.000004989 -0.000051932 -0.000012729 7 6 0.000070206 0.000074959 0.000018096 8 6 -0.000099152 0.000035582 -0.000037314 9 1 0.000009141 -0.000023091 -0.000003380 10 1 0.000005940 -0.000031086 0.000002689 11 1 0.000010316 -0.000029621 -0.000005003 12 1 0.000005642 -0.000024262 0.000002770 13 6 0.000049090 0.000015413 0.000043844 14 1 -0.000025632 0.000001449 -0.000020938 15 1 -0.000007946 0.000000906 0.000002089 16 1 -0.000004238 -0.000015492 -0.000004986 17 1 -0.000003923 -0.000015387 -0.000005539 18 1 -0.000002561 0.000002709 -0.000007377 19 1 -0.000031181 -0.000000409 -0.000011184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099152 RMS 0.000035406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071835 RMS 0.000017129 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00985 0.00985 0.01411 0.01972 0.02010 Eigenvalues --- 0.02038 0.02103 0.02135 0.02254 0.02354 Eigenvalues --- 0.02370 0.02468 0.07181 0.07181 0.07582 Eigenvalues --- 0.07582 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22808 0.23761 0.23878 Eigenvalues --- 0.24140 0.24999 0.33908 0.33908 0.34559 Eigenvalues --- 0.34559 0.35037 0.35037 0.35223 0.35223 Eigenvalues --- 0.35963 0.35963 0.37794 0.37794 0.42042 Eigenvalues --- 0.42308 0.45757 0.48158 0.49855 0.55867 Eigenvalues --- 0.57200 RFO step: Lambda=-3.06134312D-07 EMin= 9.84521623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025324 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.48D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74665 -0.00000 0.00000 -0.00000 -0.00000 2.74665 R2 2.06396 -0.00001 0.00000 -0.00004 -0.00004 2.06393 R3 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 R4 2.05615 0.00003 0.00000 0.00009 0.00009 2.05624 R5 2.60012 -0.00004 0.00000 -0.00009 -0.00009 2.60003 R6 2.74665 -0.00000 0.00000 -0.00000 -0.00000 2.74665 R7 2.66377 -0.00002 0.00000 -0.00004 -0.00004 2.66373 R8 2.66377 -0.00002 0.00000 -0.00004 -0.00004 2.66373 R9 2.61767 0.00007 0.00000 0.00015 0.00015 2.61782 R10 2.04139 -0.00001 0.00000 -0.00002 -0.00002 2.04138 R11 2.52473 -0.00002 0.00000 -0.00003 -0.00003 2.52470 R12 2.05315 0.00001 0.00000 0.00002 0.00002 2.05317 R13 2.52473 -0.00002 0.00000 -0.00003 -0.00003 2.52470 R14 2.61767 0.00007 0.00000 0.00015 0.00015 2.61782 R15 2.05315 0.00001 0.00000 0.00002 0.00002 2.05317 R16 2.04139 -0.00001 0.00000 -0.00002 -0.00002 2.04138 R17 2.05615 0.00003 0.00000 0.00009 0.00009 2.05624 R18 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 R19 2.06396 -0.00001 0.00000 -0.00004 -0.00004 2.06393 A1 1.93673 0.00001 0.00000 0.00010 0.00010 1.93683 A2 1.96514 0.00001 0.00000 0.00004 0.00004 1.96518 A3 1.90294 -0.00000 0.00000 -0.00003 -0.00003 1.90292 A4 1.88853 -0.00001 0.00000 -0.00006 -0.00006 1.88847 A5 1.87738 -0.00000 0.00000 -0.00001 -0.00001 1.87737 A6 1.89057 -0.00001 0.00000 -0.00006 -0.00006 1.89052 A7 2.08803 -0.00001 0.00000 -0.00006 -0.00006 2.08796 A8 2.06086 0.00003 0.00000 0.00012 0.00012 2.06098 A9 2.08803 -0.00001 0.00000 -0.00006 -0.00006 2.08796 A10 2.13204 -0.00001 0.00000 -0.00004 -0.00005 2.13200 A11 2.13204 -0.00001 0.00000 -0.00004 -0.00005 2.13200 A12 2.01908 0.00002 0.00000 0.00009 0.00009 2.01917 A13 2.08627 -0.00001 0.00000 -0.00006 -0.00006 2.08621 A14 2.12231 0.00001 0.00000 0.00005 0.00005 2.12236 A15 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A16 2.17917 0.00000 0.00000 0.00002 0.00002 2.17919 A17 2.07851 0.00000 0.00000 0.00000 0.00000 2.07852 A18 2.02550 -0.00000 0.00000 -0.00003 -0.00003 2.02547 A19 2.01626 -0.00000 0.00000 0.00000 0.00000 2.01626 A20 2.17917 0.00000 0.00000 0.00002 0.00002 2.17919 A21 2.02550 -0.00000 0.00000 -0.00003 -0.00003 2.02547 A22 2.07851 0.00000 0.00000 0.00000 0.00000 2.07852 A23 2.08627 -0.00001 0.00000 -0.00006 -0.00006 2.08621 A24 2.12231 0.00001 0.00000 0.00005 0.00005 2.12236 A25 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A26 1.90294 -0.00000 0.00000 -0.00003 -0.00003 1.90292 A27 1.96514 0.00001 0.00000 0.00004 0.00004 1.96518 A28 1.93673 0.00001 0.00000 0.00010 0.00010 1.93683 A29 1.89057 -0.00001 0.00000 -0.00006 -0.00006 1.89052 A30 1.87738 -0.00000 0.00000 -0.00001 -0.00001 1.87737 A31 1.88853 -0.00001 0.00000 -0.00006 -0.00006 1.88847 D1 -1.01898 0.00000 0.00000 0.00010 0.00010 -1.01888 D2 2.44568 0.00000 0.00000 0.00012 0.00012 2.44580 D3 1.10083 0.00000 0.00000 0.00012 0.00012 1.10095 D4 -1.71769 0.00000 0.00000 0.00014 0.00014 -1.71755 D5 -3.08367 -0.00000 0.00000 0.00006 0.00006 -3.08361 D6 0.38099 -0.00000 0.00000 0.00008 0.00008 0.38107 D7 0.16784 0.00000 0.00000 0.00026 0.00026 0.16809 D8 -2.98130 -0.00001 0.00000 -0.00027 -0.00027 -2.98157 D9 2.98130 0.00001 0.00000 0.00027 0.00027 2.98157 D10 -0.16784 -0.00000 0.00000 -0.00026 -0.00026 -0.16809 D11 -0.38099 0.00000 0.00000 -0.00008 -0.00008 -0.38107 D12 1.71769 -0.00000 0.00000 -0.00014 -0.00014 1.71755 D13 -2.44568 -0.00000 0.00000 -0.00012 -0.00012 -2.44580 D14 3.08367 0.00000 0.00000 -0.00006 -0.00006 3.08361 D15 -1.10083 -0.00000 0.00000 -0.00012 -0.00012 -1.10095 D16 1.01898 -0.00000 0.00000 -0.00010 -0.00010 1.01888 D17 3.11643 0.00000 0.00000 -0.00001 -0.00001 3.11642 D18 -0.02561 -0.00002 0.00000 -0.00093 -0.00093 -0.02654 D19 -0.01808 0.00001 0.00000 0.00048 0.00048 -0.01760 D20 3.12307 -0.00001 0.00000 -0.00044 -0.00044 3.12263 D21 -3.11643 -0.00000 0.00000 0.00001 0.00001 -3.11642 D22 0.02561 0.00002 0.00000 0.00093 0.00093 0.02654 D23 0.01808 -0.00001 0.00000 -0.00048 -0.00048 0.01760 D24 -3.12307 0.00001 0.00000 0.00044 0.00044 -3.12263 D25 0.00746 0.00001 0.00000 0.00018 0.00018 0.00765 D26 -3.13732 -0.00003 0.00000 -0.00131 -0.00131 -3.13863 D27 -3.13370 0.00002 0.00000 0.00108 0.00108 -3.13262 D28 0.00470 -0.00001 0.00000 -0.00041 -0.00041 0.00429 D29 0.00406 -0.00002 0.00000 -0.00083 -0.00083 0.00323 D30 -3.13443 0.00001 0.00000 0.00063 0.00063 -3.13380 D31 -0.00406 0.00002 0.00000 0.00083 0.00083 -0.00323 D32 3.13443 -0.00001 0.00000 -0.00063 -0.00063 3.13380 D33 -0.00746 -0.00001 0.00000 -0.00018 -0.00018 -0.00765 D34 3.13370 -0.00002 0.00000 -0.00108 -0.00108 3.13262 D35 3.13732 0.00003 0.00000 0.00131 0.00131 3.13863 D36 -0.00470 0.00001 0.00000 0.00041 0.00041 -0.00429 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.530661D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,18) 1.098 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3759 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4535 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4096 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R11 R(5,6) 1.336 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.336 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0803 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0881 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.9666 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.5942 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.0306 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.205 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.5658 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.3218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.635 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0787 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.635 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1569 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1569 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.6848 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5343 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.5994 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.8663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.8571 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.0899 -DE/DX = 0.0 ! ! A18 A(6,5,11) 116.0527 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.5232 -DE/DX = 0.0 ! ! A20 A(6,7,8) 124.8571 -DE/DX = 0.0 ! ! A21 A(6,7,10) 116.0527 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0899 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5343 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.5994 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.8663 -DE/DX = 0.0 ! ! A26 A(2,13,14) 109.0306 -DE/DX = 0.0 ! ! A27 A(2,13,15) 112.5942 -DE/DX = 0.0 ! ! A28 A(2,13,16) 110.9666 -DE/DX = 0.0 ! ! A29 A(14,13,15) 108.3218 -DE/DX = 0.0 ! ! A30 A(14,13,16) 107.5658 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.205 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -58.3834 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) 140.1273 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 63.0727 -DE/DX = 0.0 ! ! D4 D(18,1,2,13) -98.4166 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -176.6815 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 21.8292 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 9.6163 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -170.816 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 170.816 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) -9.6163 -DE/DX = 0.0 ! ! D11 D(1,2,13,14) -21.8292 -DE/DX = 0.0 ! ! D12 D(1,2,13,15) 98.4166 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) -140.1273 -DE/DX = 0.0 ! ! D14 D(3,2,13,14) 176.6815 -DE/DX = 0.0 ! ! D15 D(3,2,13,15) -63.0727 -DE/DX = 0.0 ! ! D16 D(3,2,13,16) 58.3834 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 178.5581 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -1.4673 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -1.0358 -DE/DX = 0.0 ! ! D20 D(8,3,4,12) 178.9388 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -178.5581 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.4673 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 1.0358 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -178.9388 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.4276 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.7553 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) -179.5476 -DE/DX = 0.0 ! ! D28 D(12,4,5,11) 0.2694 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.2326 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) -179.5894 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2326 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.5894 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.4276 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.5476 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.7553 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -0.2694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.453466 3 6 0 1.195942 0.000000 2.133824 4 6 0 2.429847 0.199351 1.482114 5 6 0 3.599012 0.218698 2.224735 6 7 0 3.665562 0.051760 3.548620 7 6 0 2.496450 -0.150444 4.162834 8 6 0 1.265531 -0.190467 3.528767 9 1 0 0.379537 -0.368342 4.120659 10 1 0 2.541297 -0.294176 5.238829 11 1 0 4.545654 0.376890 1.715540 12 1 0 2.489108 0.337950 0.412424 13 6 0 -1.216050 -0.407138 2.137591 14 1 0 -2.060494 -0.286519 1.462124 15 1 0 -1.184397 -1.454026 2.467054 16 1 0 -1.401248 0.220362 3.012148 17 1 0 0.534657 0.868510 -0.390815 18 1 0 0.459061 -0.903790 -0.421839 19 1 0 -1.026873 0.059541 -0.354790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453466 0.000000 3 C 2.446115 1.375923 0.000000 4 C 2.853167 2.438179 1.409606 0.000000 5 C 4.236763 3.687217 2.414713 1.385209 0.000000 6 N 5.102129 4.222403 2.846638 2.412305 1.336027 7 C 4.856345 3.687217 2.414713 2.704265 2.260119 8 C 3.753671 2.438179 1.409606 2.386709 2.704265 9 H 4.154462 2.719125 2.179382 3.389390 3.782084 10 H 5.830099 4.568774 3.396701 3.790632 3.235207 11 H 4.873202 4.568774 3.396701 2.136035 1.086478 12 H 2.545577 2.719125 2.179382 1.080259 2.128515 13 C 2.492756 1.453466 2.446115 3.753671 4.856345 14 H 2.542742 2.080337 3.337312 4.516595 5.732960 15 H 3.098926 2.131747 2.809136 4.094694 5.073236 16 H 3.329428 2.107497 2.750529 4.125377 5.061879 17 H 1.092202 2.107497 2.750529 2.747250 4.080885 18 H 1.097963 2.131747 2.809136 2.953974 4.257185 19 H 1.088067 2.080337 3.337312 3.916973 5.298876 6 7 8 9 10 6 N 0.000000 7 C 1.336027 0.000000 8 C 2.412305 1.385209 0.000000 9 H 3.361796 2.128515 1.080259 0.000000 10 H 2.059235 1.086478 2.136035 2.434956 0.000000 11 H 2.059235 3.235207 3.790632 4.867904 4.108690 12 H 3.361796 3.782084 3.389390 4.324366 4.867904 13 C 5.102129 4.236763 2.853167 2.545577 4.873202 14 H 6.103737 5.298876 3.916973 3.609467 5.953153 15 H 5.192232 4.257185 2.953974 2.521707 4.786312 16 H 5.097920 4.080885 2.747250 2.178662 4.557030 17 H 5.097920 5.061879 4.125377 4.680520 6.088624 18 H 5.192232 5.073236 4.094694 4.574639 6.062219 19 H 6.103737 5.732960 4.516595 4.710702 6.644210 11 12 13 14 15 11 H 0.000000 12 H 2.434956 0.000000 13 C 5.830099 4.154462 0.000000 14 H 6.644210 4.710702 1.088067 0.000000 15 H 6.062219 4.574639 1.097963 1.772146 0.000000 16 H 6.088624 4.680520 1.092202 1.759007 1.774184 17 H 4.557030 2.178662 3.329428 3.391503 4.064079 18 H 4.786312 2.521707 3.098926 3.206010 3.368889 19 H 5.953153 3.609467 2.542742 2.118798 3.206010 16 17 18 19 16 H 0.000000 17 H 3.968373 0.000000 18 H 4.064079 1.774184 0.000000 19 H 3.391503 1.759007 1.772146 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 0.029618 2.280888 1.246378 2 7 0 -0.135502 1.551613 -0.000000 3 6 0 -0.057229 0.177919 -0.000000 4 6 0 -0.019043 -0.571371 1.193354 5 6 0 0.029618 -1.954278 1.130060 6 7 0 0.052305 -2.666611 0.000000 7 6 0 0.029618 -1.954278 -1.130060 8 6 0 -0.019043 -0.571371 -1.193354 9 1 0 -0.026330 -0.093587 -2.162183 10 1 0 0.054786 -2.524801 -2.054345 11 1 0 0.054786 -2.524801 2.054345 12 1 0 -0.026330 -0.093587 2.162183 13 6 0 0.029618 2.280888 -1.246378 14 1 0 -0.122297 3.341949 -1.059399 15 1 0 1.027464 2.147013 -1.684445 16 1 0 -0.711897 1.966723 -1.984187 17 1 0 -0.711897 1.966723 1.984187 18 1 0 1.027464 2.147013 1.684445 19 1 0 -0.122297 3.341949 1.059399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6231034 1.2227816 0.9260624 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 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,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,8,A8,3,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=1.45346646 B2=1.37592267 B3=1.40960553 B4=1.38520937 B5=1.3360272 B6=1.3360272 B7=1.38520937 B8=1.08025877 B9=1.086478 B10=1.086478 B11=1.08025877 B12=1.45346646 B13=1.08806686 B14=1.09796271 B15=1.09220215 B16=1.09220215 B17=1.09796271 B18=1.08806686 A1=119.63503518 A2=122.15692882 A3=119.53429301 A4=124.85714351 A5=115.52318852 A6=124.85714351 A7=118.8663263 A8=119.08991781 A9=116.05270544 A10=118.8663263 A11=119.63503518 A12=109.03061615 A13=112.59420692 A14=110.96658081 A15=110.96658081 A16=112.59420692 A17=109.03061615 D1=9.6163164 D2=178.5580837 D3=0.42764223 D4=0.23257821 D5=-0.23257821 D6=179.54762957 D7=179.75534873 D8=-179.58942784 D9=-179.54762957 D10=170.81603149 D11=176.6815352 D12=-63.07270249 D13=58.38343223 D14=-58.38343223 D15=63.07270249 D16=-176.6815352 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H10N2\ESSELMAN\22-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H10N2 4-dimethylaminopyrid ine Cs\\0,1\C,0.,0.,0.\N,0.,0.,1.4534664601\C,1.1959419833,0.,2.133823 6924\C,2.4298471698,0.1993507062,1.482114378\C,3.5990117948,0.21869773 61,2.2247345768\N,3.6655617329,0.0517596911,3.5486195741\C,2.496449820 6,-0.1504439576,4.162834286\C,1.265530567,-0.1904666581,3.5287672845\H ,0.3795374447,-0.3683423354,4.120658694\H,2.54129682,-0.2941763403,5.2 388287965\H,4.5456538299,0.3768895577,1.7155404656\H,2.4891082502,0.33 79495178,0.4124240005\C,-1.2160499997,-0.4071378906,2.1375906351\H,-2. 0604940819,-0.2865187735,1.4621243398\H,-1.1843966716,-1.4540257117,2. 4670539421\H,-1.4012482416,0.2203622468,3.0121480787\H,0.5346574056,0. 8685103837,-0.3908154367\H,0.4590605662,-0.9037903486,-0.4218394435\H, -1.0268732541,0.0595411777,-0.3547896048\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-382.369377\RMSD=4.659e-09\RMSF=3.541e-05\Dipole=-1.603878, -0.1298207,-0.9371536\Quadrupole=-1.0761718,-1.8988262,2.9749981,0.748 3533,-3.3403884,-0.8970536\PG=CS [SG(C1N2),X(C6H10)]\\@ The archive entry for this job was punched. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 2 minutes 46.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 22 21:05:36 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/199663/Gau-1694647.chk" ---------------------------------- C7H10N2 4-dimethylaminopyridine Cs ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.4534664601 C,0,1.1959419833,0.,2.1338236924 C,0,2.4298471698,0.1993507062,1.482114378 C,0,3.5990117948,0.2186977361,2.2247345768 N,0,3.6655617329,0.0517596911,3.5486195741 C,0,2.4964498206,-0.1504439576,4.162834286 C,0,1.265530567,-0.1904666581,3.5287672845 H,0,0.3795374447,-0.3683423354,4.120658694 H,0,2.54129682,-0.2941763403,5.2388287965 H,0,4.5456538299,0.3768895577,1.7155404656 H,0,2.4891082502,0.3379495178,0.4124240005 C,0,-1.2160499997,-0.4071378906,2.1375906351 H,0,-2.0604940819,-0.2865187735,1.4621243398 H,0,-1.1843966716,-1.4540257117,2.4670539421 H,0,-1.4012482416,0.2203622468,3.0121480787 H,0,0.5346574056,0.8685103837,-0.3908154367 H,0,0.4590605662,-0.9037903486,-0.4218394435 H,0,-1.0268732541,0.0595411777,-0.3547896048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0881 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3759 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4535 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4096 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4096 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3852 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0803 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.336 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.336 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3852 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0803 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.9666 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.5942 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.0306 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.205 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.5658 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.3218 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.635 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.0787 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 119.635 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.1569 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.1569 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 115.6848 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5343 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.5994 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 118.8663 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.8571 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 119.0899 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 116.0527 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 115.5232 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 124.8571 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 116.0527 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.0899 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.5343 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.5994 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 118.8663 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 109.0306 calculate D2E/DX2 analytically ! ! A27 A(2,13,15) 112.5942 calculate D2E/DX2 analytically ! ! A28 A(2,13,16) 110.9666 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 108.3218 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 107.5658 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 108.205 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -58.3834 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,13) 140.1273 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 63.0727 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,13) -98.4166 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -176.6815 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 21.8292 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 9.6163 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -170.816 calculate D2E/DX2 analytically ! ! D9 D(13,2,3,4) 170.816 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,8) -9.6163 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,14) -21.8292 calculate D2E/DX2 analytically ! ! D12 D(1,2,13,15) 98.4166 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,16) -140.1273 calculate D2E/DX2 analytically ! ! D14 D(3,2,13,14) 176.6815 calculate D2E/DX2 analytically ! ! D15 D(3,2,13,15) -63.0727 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,16) 58.3834 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 178.5581 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) -1.4673 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -1.0358 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,12) 178.9388 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -178.5581 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 1.4673 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 1.0358 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -178.9388 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.4276 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.7553 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,6) -179.5476 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,11) 0.2694 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.2326 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,7) -179.5894 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.2326 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.5894 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) -0.4276 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 179.5476 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 179.7553 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) -0.2694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000000 0.000000 -0.000000 2 7 0 -0.000000 -0.000000 1.453466 3 6 0 1.195942 0.000000 2.133824 4 6 0 2.429847 0.199351 1.482114 5 6 0 3.599012 0.218698 2.224735 6 7 0 3.665562 0.051760 3.548620 7 6 0 2.496450 -0.150444 4.162834 8 6 0 1.265531 -0.190467 3.528767 9 1 0 0.379537 -0.368342 4.120659 10 1 0 2.541297 -0.294176 5.238829 11 1 0 4.545654 0.376890 1.715540 12 1 0 2.489108 0.337950 0.412424 13 6 0 -1.216050 -0.407138 2.137591 14 1 0 -2.060494 -0.286519 1.462124 15 1 0 -1.184397 -1.454026 2.467054 16 1 0 -1.401248 0.220362 3.012148 17 1 0 0.534657 0.868510 -0.390815 18 1 0 0.459061 -0.903790 -0.421839 19 1 0 -1.026873 0.059541 -0.354790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453466 0.000000 3 C 2.446115 1.375923 0.000000 4 C 2.853167 2.438179 1.409606 0.000000 5 C 4.236763 3.687217 2.414713 1.385209 0.000000 6 N 5.102129 4.222403 2.846638 2.412305 1.336027 7 C 4.856345 3.687217 2.414713 2.704265 2.260119 8 C 3.753671 2.438179 1.409606 2.386709 2.704265 9 H 4.154462 2.719125 2.179382 3.389390 3.782084 10 H 5.830099 4.568774 3.396701 3.790632 3.235207 11 H 4.873202 4.568774 3.396701 2.136035 1.086478 12 H 2.545577 2.719125 2.179382 1.080259 2.128515 13 C 2.492756 1.453466 2.446115 3.753671 4.856345 14 H 2.542742 2.080337 3.337312 4.516595 5.732960 15 H 3.098926 2.131747 2.809136 4.094694 5.073236 16 H 3.329428 2.107497 2.750529 4.125377 5.061879 17 H 1.092202 2.107497 2.750529 2.747250 4.080885 18 H 1.097963 2.131747 2.809136 2.953974 4.257185 19 H 1.088067 2.080337 3.337312 3.916973 5.298876 6 7 8 9 10 6 N 0.000000 7 C 1.336027 0.000000 8 C 2.412305 1.385209 0.000000 9 H 3.361796 2.128515 1.080259 0.000000 10 H 2.059235 1.086478 2.136035 2.434956 0.000000 11 H 2.059235 3.235207 3.790632 4.867904 4.108690 12 H 3.361796 3.782084 3.389390 4.324366 4.867904 13 C 5.102129 4.236763 2.853167 2.545577 4.873202 14 H 6.103737 5.298876 3.916973 3.609467 5.953153 15 H 5.192232 4.257185 2.953974 2.521707 4.786312 16 H 5.097920 4.080885 2.747250 2.178662 4.557030 17 H 5.097920 5.061879 4.125377 4.680520 6.088624 18 H 5.192232 5.073236 4.094694 4.574639 6.062219 19 H 6.103737 5.732960 4.516595 4.710702 6.644210 11 12 13 14 15 11 H 0.000000 12 H 2.434956 0.000000 13 C 5.830099 4.154462 0.000000 14 H 6.644210 4.710702 1.088067 0.000000 15 H 6.062219 4.574639 1.097963 1.772146 0.000000 16 H 6.088624 4.680520 1.092202 1.759007 1.774184 17 H 4.557030 2.178662 3.329428 3.391503 4.064079 18 H 4.786312 2.521707 3.098926 3.206010 3.368889 19 H 5.953153 3.609467 2.542742 2.118798 3.206010 16 17 18 19 16 H 0.000000 17 H 3.968373 0.000000 18 H 4.064079 1.774184 0.000000 19 H 3.391503 1.759007 1.772146 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 0.029618 2.280888 1.246378 2 7 0 -0.135502 1.551613 0.000000 3 6 0 -0.057229 0.177919 0.000000 4 6 0 -0.019043 -0.571371 1.193354 5 6 0 0.029618 -1.954278 1.130060 6 7 0 0.052305 -2.666611 -0.000000 7 6 0 0.029618 -1.954278 -1.130060 8 6 0 -0.019043 -0.571371 -1.193354 9 1 0 -0.026330 -0.093587 -2.162183 10 1 0 0.054786 -2.524801 -2.054345 11 1 0 0.054786 -2.524801 2.054345 12 1 0 -0.026330 -0.093587 2.162183 13 6 0 0.029618 2.280888 -1.246378 14 1 0 -0.122297 3.341949 -1.059399 15 1 0 1.027464 2.147013 -1.684445 16 1 0 -0.711897 1.966723 -1.984187 17 1 0 -0.711897 1.966723 1.984187 18 1 0 1.027464 2.147013 1.684445 19 1 0 -0.122297 3.341949 1.059399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6231034 1.2227816 0.9260624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 180 symmetry adapted cartesian basis functions of A' symmetry. There are 141 symmetry adapted cartesian basis functions of A" symmetry. There are 168 symmetry adapted basis functions of A' symmetry. There are 135 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.5755450998 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= 303 RedAO= T EigKep= 2.65D-06 NBF= 168 135 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 168 135 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199663/Gau-1694647.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') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.369377032 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 303 NOA= 33 NOB= 33 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.17215044D+03 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. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 2.47D-14 2.78D-09 XBig12= 1.56D+02 7.14D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.47D-14 2.78D-09 XBig12= 6.01D+01 1.55D+00. 36 vectors produced by pass 2 Test12= 2.47D-14 2.78D-09 XBig12= 1.15D+00 1.86D-01. 36 vectors produced by pass 3 Test12= 2.47D-14 2.78D-09 XBig12= 1.08D-02 2.36D-02. 36 vectors produced by pass 4 Test12= 2.47D-14 2.78D-09 XBig12= 6.35D-05 1.05D-03. 36 vectors produced by pass 5 Test12= 2.47D-14 2.78D-09 XBig12= 1.78D-07 4.47D-05. 20 vectors produced by pass 6 Test12= 2.47D-14 2.78D-09 XBig12= 3.23D-10 2.05D-06. 3 vectors produced by pass 7 Test12= 2.47D-14 2.78D-09 XBig12= 5.24D-13 7.73D-08. 1 vectors produced by pass 8 Test12= 2.47D-14 2.78D-09 XBig12= 1.11D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 240 with 36 vectors. Isotropic polarizability for W= 0.000000 100.65 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') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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 -- -14.34877 -14.29063 -10.22778 -10.21328 -10.21326 Alpha occ. eigenvalues -- -10.19707 -10.19707 -10.17026 -10.17025 -0.96886 Alpha occ. eigenvalues -- -0.92980 -0.79630 -0.76254 -0.73685 -0.68989 Alpha occ. eigenvalues -- -0.62471 -0.59579 -0.54223 -0.50661 -0.48223 Alpha occ. eigenvalues -- -0.46955 -0.45669 -0.44639 -0.42907 -0.42338 Alpha occ. eigenvalues -- -0.41032 -0.39556 -0.39311 -0.35382 -0.31865 Alpha occ. eigenvalues -- -0.26053 -0.25217 -0.21912 Alpha virt. eigenvalues -- -0.01371 -0.01286 -0.00708 0.01149 0.01691 Alpha virt. eigenvalues -- 0.03228 0.03461 0.03685 0.04047 0.06023 Alpha virt. eigenvalues -- 0.06455 0.06778 0.07042 0.08070 0.09265 Alpha virt. eigenvalues -- 0.09452 0.09881 0.10388 0.10975 0.13697 Alpha virt. eigenvalues -- 0.14354 0.14394 0.14681 0.14975 0.15410 Alpha virt. eigenvalues -- 0.15454 0.16027 0.17593 0.18148 0.18963 Alpha virt. eigenvalues -- 0.19341 0.20065 0.20972 0.21041 0.21248 Alpha virt. eigenvalues -- 0.21315 0.22552 0.23149 0.23553 0.23690 Alpha virt. eigenvalues -- 0.24450 0.25574 0.25796 0.26186 0.26983 Alpha virt. eigenvalues -- 0.28061 0.28440 0.29288 0.30875 0.31228 Alpha virt. eigenvalues -- 0.32388 0.33566 0.33729 0.34159 0.36617 Alpha virt. eigenvalues -- 0.39578 0.39972 0.44281 0.45445 0.46490 Alpha virt. eigenvalues -- 0.47734 0.49706 0.50357 0.51546 0.52168 Alpha virt. eigenvalues -- 0.52779 0.53796 0.54908 0.55927 0.57604 Alpha virt. eigenvalues -- 0.58821 0.59558 0.60237 0.60282 0.62641 Alpha virt. eigenvalues -- 0.62754 0.63026 0.64661 0.65590 0.66008 Alpha virt. eigenvalues -- 0.66317 0.67517 0.69035 0.71016 0.72402 Alpha virt. eigenvalues -- 0.73035 0.73721 0.74383 0.76290 0.76350 Alpha virt. eigenvalues -- 0.77776 0.78652 0.79005 0.79505 0.80779 Alpha virt. eigenvalues -- 0.83714 0.85593 0.85894 0.86820 0.86906 Alpha virt. eigenvalues -- 0.87596 0.89755 0.92731 0.93489 0.93709 Alpha virt. eigenvalues -- 0.95843 0.97271 0.97689 0.99944 1.01526 Alpha virt. eigenvalues -- 1.03944 1.07308 1.09257 1.09884 1.11512 Alpha virt. eigenvalues -- 1.17595 1.17826 1.18908 1.22122 1.22198 Alpha virt. eigenvalues -- 1.24513 1.26328 1.28746 1.29312 1.33146 Alpha virt. eigenvalues -- 1.34223 1.35873 1.37347 1.40557 1.42809 Alpha virt. eigenvalues -- 1.43982 1.44123 1.46580 1.48745 1.49171 Alpha virt. eigenvalues -- 1.49878 1.51741 1.52376 1.53765 1.54648 Alpha virt. eigenvalues -- 1.60796 1.65311 1.71508 1.73336 1.73611 Alpha virt. eigenvalues -- 1.76909 1.79126 1.79574 1.83508 1.85040 Alpha virt. eigenvalues -- 1.86223 1.87644 1.89352 1.90652 1.95200 Alpha virt. eigenvalues -- 1.99415 2.00696 2.03002 2.06805 2.14353 Alpha virt. eigenvalues -- 2.17252 2.17748 2.21136 2.22510 2.26023 Alpha virt. eigenvalues -- 2.32276 2.33597 2.34004 2.35686 2.36244 Alpha virt. eigenvalues -- 2.39392 2.42500 2.44073 2.49803 2.50047 Alpha virt. eigenvalues -- 2.59680 2.61773 2.64322 2.69107 2.72264 Alpha virt. eigenvalues -- 2.74507 2.75683 2.77285 2.80687 2.82357 Alpha virt. eigenvalues -- 2.82532 2.83252 2.87854 2.88266 2.96490 Alpha virt. eigenvalues -- 2.98012 3.01468 3.02581 3.03197 3.06709 Alpha virt. eigenvalues -- 3.10766 3.13042 3.16763 3.17817 3.24968 Alpha virt. eigenvalues -- 3.27012 3.27507 3.28621 3.30240 3.31704 Alpha virt. eigenvalues -- 3.31846 3.35192 3.39156 3.40385 3.40505 Alpha virt. eigenvalues -- 3.42085 3.43601 3.45834 3.45872 3.51932 Alpha virt. eigenvalues -- 3.54228 3.56340 3.59206 3.59764 3.60512 Alpha virt. eigenvalues -- 3.62236 3.64604 3.64889 3.66377 3.69018 Alpha virt. eigenvalues -- 3.73210 3.74505 3.76979 3.79873 3.83092 Alpha virt. eigenvalues -- 3.84042 3.90727 3.92120 3.92965 3.97828 Alpha virt. eigenvalues -- 3.97916 4.00089 4.08986 4.12226 4.18540 Alpha virt. eigenvalues -- 4.19581 4.24491 4.28822 4.34819 4.55647 Alpha virt. eigenvalues -- 4.58274 4.82618 4.95201 5.03406 5.04372 Alpha virt. eigenvalues -- 5.08223 5.13059 5.15228 5.17269 5.25775 Alpha virt. eigenvalues -- 5.27811 5.42944 5.64622 5.65633 5.66872 Alpha virt. eigenvalues -- 5.72834 23.81294 23.95857 24.04571 24.04703 Alpha virt. eigenvalues -- 24.08923 24.15654 24.15796 35.68076 35.69681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975137 0.357109 -0.171775 0.017203 -0.016390 -0.000642 2 N 0.357109 6.594322 0.364758 -0.128377 -0.036765 0.003784 3 C -0.171775 0.364758 5.309179 0.136543 0.160976 -0.159009 4 C 0.017203 -0.128377 0.136543 5.916126 0.155410 0.187379 5 C -0.016390 -0.036765 0.160976 0.155410 5.431389 0.242773 6 N -0.000642 0.003784 -0.159009 0.187379 0.242773 6.785731 7 C 0.009612 -0.036765 0.160976 -0.345865 0.075897 0.242773 8 C -0.015478 -0.128377 0.136543 -0.168057 -0.345865 0.187379 9 H 0.002281 -0.004457 -0.033377 0.020239 0.003162 0.002313 10 H 0.000343 -0.000351 0.040397 -0.009714 0.021508 -0.078296 11 H 0.001228 -0.000351 0.040397 -0.095860 0.431223 -0.078296 12 H 0.001608 -0.004457 -0.033377 0.365738 -0.023693 0.002313 13 C -0.088688 0.357109 -0.171775 -0.015478 0.009612 -0.000642 14 H -0.007576 -0.044086 0.005058 -0.006723 0.000632 -0.000011 15 H -0.008559 -0.032763 -0.063232 -0.011234 0.000071 -0.000141 16 H 0.006078 -0.058141 -0.008292 -0.002115 -0.002397 0.000027 17 H 0.406549 -0.058141 -0.008292 0.013934 0.007499 0.000027 18 H 0.422331 -0.032763 -0.063232 0.066698 0.002312 -0.000141 19 H 0.411768 -0.044086 0.005058 0.004839 0.001115 -0.000011 7 8 9 10 11 12 1 C 0.009612 -0.015478 0.002281 0.000343 0.001228 0.001608 2 N -0.036765 -0.128377 -0.004457 -0.000351 -0.000351 -0.004457 3 C 0.160976 0.136543 -0.033377 0.040397 0.040397 -0.033377 4 C -0.345865 -0.168057 0.020239 -0.009714 -0.095860 0.365738 5 C 0.075897 -0.345865 0.003162 0.021508 0.431223 -0.023693 6 N 0.242773 0.187379 0.002313 -0.078296 -0.078296 0.002313 7 C 5.431389 0.155410 -0.023693 0.431223 0.021508 0.003162 8 C 0.155410 5.916126 0.365738 -0.095860 -0.009714 0.020239 9 H -0.023693 0.365738 0.594102 -0.004699 0.000150 -0.000442 10 H 0.431223 -0.095860 -0.004699 0.607211 -0.000205 0.000150 11 H 0.021508 -0.009714 0.000150 -0.000205 0.607211 -0.004699 12 H 0.003162 0.020239 -0.000442 0.000150 -0.004699 0.594102 13 C -0.016390 0.017203 0.001608 0.001228 0.000343 0.002281 14 H 0.001115 0.004839 0.000475 0.000002 -0.000001 0.000012 15 H 0.002312 0.066698 -0.001590 0.000020 -0.000000 0.000035 16 H 0.007499 0.013934 -0.002134 0.000018 -0.000001 0.000017 17 H -0.002397 -0.002115 0.000017 -0.000001 0.000018 -0.002134 18 H 0.000071 -0.011234 0.000035 -0.000000 0.000020 -0.001590 19 H 0.000632 -0.006723 0.000012 -0.000001 0.000002 0.000475 13 14 15 16 17 18 1 C -0.088688 -0.007576 -0.008559 0.006078 0.406549 0.422331 2 N 0.357109 -0.044086 -0.032763 -0.058141 -0.058141 -0.032763 3 C -0.171775 0.005058 -0.063232 -0.008292 -0.008292 -0.063232 4 C -0.015478 -0.006723 -0.011234 -0.002115 0.013934 0.066698 5 C 0.009612 0.000632 0.000071 -0.002397 0.007499 0.002312 6 N -0.000642 -0.000011 -0.000141 0.000027 0.000027 -0.000141 7 C -0.016390 0.001115 0.002312 0.007499 -0.002397 0.000071 8 C 0.017203 0.004839 0.066698 0.013934 -0.002115 -0.011234 9 H 0.001608 0.000475 -0.001590 -0.002134 0.000017 0.000035 10 H 0.001228 0.000002 0.000020 0.000018 -0.000001 -0.000000 11 H 0.000343 -0.000001 -0.000000 -0.000001 0.000018 0.000020 12 H 0.002281 0.000012 0.000035 0.000017 -0.002134 -0.001590 13 C 4.975137 0.411768 0.422331 0.406549 0.006078 -0.008559 14 H 0.411768 0.561511 -0.032854 -0.021146 0.001142 -0.000310 15 H 0.422331 -0.032854 0.575843 -0.053230 -0.001463 0.004920 16 H 0.406549 -0.021146 -0.053230 0.585571 0.000507 -0.001463 17 H 0.006078 0.001142 -0.001463 0.000507 0.585571 -0.053230 18 H -0.008559 -0.000310 0.004920 -0.001463 -0.053230 0.575843 19 H -0.007576 0.006852 -0.000310 0.001142 -0.021146 -0.032854 19 1 C 0.411768 2 N -0.044086 3 C 0.005058 4 C 0.004839 5 C 0.001115 6 N -0.000011 7 C 0.000632 8 C -0.006723 9 H 0.000012 10 H -0.000001 11 H 0.000002 12 H 0.000475 13 C -0.007576 14 H 0.006852 15 H -0.000310 16 H 0.001142 17 H -0.021146 18 H -0.032854 19 H 0.561511 Mulliken charges: 1 1 C -0.302141 2 N -0.067203 3 C 0.352478 4 C -0.100687 5 C -0.118469 6 N -0.337310 7 C -0.118469 8 C -0.100687 9 H 0.080261 10 H 0.087027 11 H 0.087027 12 H 0.080261 13 C -0.302141 14 H 0.119302 15 H 0.133147 16 H 0.127577 17 H 0.127577 18 H 0.133147 19 H 0.119302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077885 2 N -0.067203 3 C 0.352478 4 C -0.020425 5 C -0.031442 6 N -0.337310 7 C -0.031442 8 C -0.020425 13 C 0.077885 APT charges: 1 1 C 0.359642 2 N -0.826199 3 C 0.671144 4 C -0.299151 5 C 0.335167 6 N -0.592600 7 C 0.335167 8 C -0.299151 9 H 0.043669 10 H 0.009234 11 H 0.009234 12 H 0.043669 13 C 0.359642 14 H 0.002942 15 H -0.058468 16 H -0.019207 17 H -0.019207 18 H -0.058468 19 H 0.002942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.284908 2 N -0.826199 3 C 0.671144 4 C -0.255481 5 C 0.344401 6 N -0.592600 7 C 0.344401 8 C -0.255481 13 C 0.284908 Electronic spatial extent (au): = 1262.4259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0653 Y= 4.7326 Z= -0.0000 Tot= 4.7331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0286 YY= -59.1242 ZZ= -48.3955 XY= 0.3465 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8458 YY= -3.9414 ZZ= 6.7873 XY= 0.3465 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3195 YYY= 61.0745 ZZZ= -0.0000 XYY= -1.1165 XXY= 4.5245 XXZ= -0.0000 XZZ= -0.9331 YZZ= -1.9667 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.7442 YYYY= -1281.9461 ZZZZ= -449.0556 XXXY= 5.4972 XXXZ= 0.0000 YYYX= 2.6094 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -223.2291 XXZZ= -96.8727 YYZZ= -249.2660 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.8347 N-N= 4.325755450998D+02 E-N=-1.753247468981D+03 KE= 3.807205314360D+02 Symmetry A' KE= 2.573071683213D+02 Symmetry A" KE= 1.234133631147D+02 Exact polarizability: 64.269 -0.195 132.424 -0.000 -0.000 105.265 Approx polarizability: 99.522 -2.431 196.841 -0.000 0.000 164.899 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 --- -1.2298 0.0008 0.0009 0.0010 2.9459 8.6311 Low frequencies --- 82.6102 90.6142 141.3013 Diagonal vibrational polarizability: 9.7524769 24.8199066 2.8336899 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 -- 82.6099 90.6136 141.3013 Red. masses -- 2.5791 2.2513 1.5511 Frc consts -- 0.0104 0.0109 0.0182 IR Inten -- 0.0109 5.1153 0.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.01 -0.01 -0.12 -0.00 0.03 0.04 -0.03 0.02 2 7 -0.00 0.00 0.01 0.20 -0.01 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.12 0.00 -0.00 -0.08 0.00 0.00 4 6 -0.12 -0.01 0.00 0.07 0.00 0.00 -0.10 0.01 0.00 5 6 -0.12 -0.00 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 6 7 0.00 0.00 0.00 -0.08 -0.00 0.00 0.12 0.02 -0.00 7 6 0.12 0.00 0.00 -0.03 0.00 -0.00 0.03 0.01 -0.00 8 6 0.12 0.01 0.00 0.07 0.00 -0.00 -0.10 0.01 -0.00 9 1 0.23 0.01 0.00 0.09 0.01 -0.00 -0.16 0.01 -0.00 10 1 0.23 0.01 0.00 -0.07 -0.00 -0.00 0.06 0.01 -0.00 11 1 -0.23 -0.01 0.00 -0.07 -0.00 0.00 0.06 0.01 0.00 12 1 -0.23 -0.01 0.00 0.09 0.01 0.00 -0.16 0.01 0.00 13 6 -0.21 0.01 -0.01 -0.12 -0.00 -0.03 0.04 -0.03 -0.02 14 1 -0.41 -0.02 -0.02 0.09 0.01 0.04 0.43 0.02 0.02 15 1 -0.20 0.20 -0.07 -0.28 -0.12 -0.36 -0.08 -0.36 -0.17 16 1 -0.19 -0.16 0.05 -0.40 0.11 0.19 -0.18 0.23 0.09 17 1 0.19 0.16 0.05 -0.40 0.11 -0.19 -0.18 0.23 -0.09 18 1 0.20 -0.20 -0.07 -0.28 -0.12 0.36 -0.08 -0.36 0.17 19 1 0.41 0.02 -0.02 0.09 0.01 -0.04 0.43 0.02 -0.02 4 5 6 A" A' A" Frequencies -- 168.0714 265.8840 266.9189 Red. masses -- 1.2214 3.2279 2.3055 Frc consts -- 0.0203 0.1344 0.0968 IR Inten -- 0.1684 8.0890 0.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 -0.00 0.05 0.00 -0.02 0.16 -0.04 2 7 -0.00 0.00 -0.02 0.28 0.00 0.00 -0.00 -0.00 0.05 3 6 -0.00 -0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.11 4 6 0.03 0.03 -0.02 -0.18 -0.03 -0.00 0.01 -0.07 0.07 5 6 0.04 0.03 0.01 -0.02 -0.02 -0.00 0.03 -0.07 -0.04 6 7 0.00 -0.00 0.03 0.17 -0.02 -0.00 -0.00 0.00 -0.09 7 6 -0.04 -0.03 0.01 -0.02 -0.02 0.00 -0.03 0.07 -0.04 8 6 -0.03 -0.03 -0.02 -0.18 -0.03 0.00 -0.01 0.07 0.07 9 1 -0.03 -0.05 -0.04 -0.24 -0.04 -0.00 0.01 0.12 0.10 10 1 -0.07 -0.05 0.03 -0.01 -0.02 -0.00 -0.06 0.14 -0.09 11 1 0.07 0.05 0.03 -0.01 -0.02 0.00 0.06 -0.14 -0.09 12 1 0.03 0.05 -0.04 -0.24 -0.04 0.00 -0.01 -0.12 0.10 13 6 0.02 0.06 0.02 -0.00 0.05 -0.00 0.02 -0.16 -0.04 14 1 -0.38 0.01 -0.01 -0.37 -0.00 0.00 -0.23 -0.16 -0.24 15 1 0.15 0.39 0.21 0.03 0.41 -0.04 0.10 -0.04 0.10 16 1 0.27 -0.17 -0.12 0.08 -0.20 0.02 0.18 -0.43 -0.08 17 1 -0.27 0.17 -0.12 0.08 -0.20 -0.02 -0.18 0.43 -0.08 18 1 -0.15 -0.39 0.21 0.03 0.41 0.04 -0.10 0.04 0.10 19 1 0.38 -0.01 -0.01 -0.37 -0.00 -0.00 0.23 0.16 -0.24 7 8 9 A' A" A" Frequencies -- 393.3811 405.4008 479.8050 Red. masses -- 3.1055 2.7006 3.6479 Frc consts -- 0.2831 0.2615 0.4948 IR Inten -- 0.3675 0.0142 2.7057 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 0.17 0.14 2 7 -0.05 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 0.01 -0.09 -0.03 0.21 0.00 0.01 0.00 0.07 -0.17 5 6 0.01 -0.12 -0.02 -0.19 -0.01 -0.00 -0.01 0.10 -0.02 6 7 -0.00 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 7 6 0.01 -0.12 0.02 0.19 0.01 -0.00 0.01 -0.10 -0.02 8 6 0.01 -0.09 0.03 -0.21 -0.00 0.01 -0.00 -0.07 -0.17 9 1 -0.02 -0.11 0.02 -0.39 -0.01 0.01 0.01 -0.19 -0.23 10 1 -0.01 -0.08 0.00 0.51 0.03 -0.00 0.02 -0.20 0.04 11 1 -0.01 -0.08 -0.00 -0.51 -0.03 -0.00 -0.02 0.20 0.04 12 1 -0.02 -0.11 -0.02 0.39 0.01 0.01 -0.01 0.19 -0.23 13 6 0.00 0.22 0.07 0.01 -0.01 -0.00 -0.01 -0.17 0.14 14 1 0.18 0.21 0.26 -0.04 -0.01 -0.02 0.00 -0.13 -0.08 15 1 -0.03 0.16 0.02 0.03 0.02 0.03 -0.01 -0.27 0.15 16 1 -0.07 0.46 0.04 0.04 -0.03 -0.03 -0.00 -0.31 0.20 17 1 -0.07 0.46 -0.04 -0.04 0.03 -0.03 0.00 0.31 0.20 18 1 -0.03 0.16 -0.02 -0.03 -0.02 0.03 0.01 0.27 0.15 19 1 0.18 0.21 -0.26 0.04 0.01 -0.02 -0.00 0.13 -0.08 10 11 12 A' A' A" Frequencies -- 538.9535 553.2124 683.1926 Red. masses -- 2.8515 3.1850 6.9518 Frc consts -- 0.4880 0.5743 1.9118 IR Inten -- 16.4553 4.2445 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.09 0.00 -0.01 0.16 0.00 -0.00 0.02 2 7 -0.07 -0.10 -0.00 -0.08 0.17 0.00 -0.00 0.00 0.00 3 6 0.25 -0.07 0.00 0.15 0.13 -0.00 0.00 -0.00 0.15 4 6 0.01 0.01 0.05 0.02 -0.01 -0.08 -0.01 0.26 0.21 5 6 -0.10 0.02 0.04 -0.07 -0.04 -0.06 -0.01 0.28 -0.24 6 7 0.14 0.10 -0.00 0.10 -0.13 0.00 0.00 0.00 -0.12 7 6 -0.10 0.02 -0.04 -0.07 -0.04 0.06 0.01 -0.28 -0.24 8 6 0.01 0.01 -0.05 0.02 -0.01 0.08 0.01 -0.26 0.21 9 1 -0.39 0.06 -0.02 -0.24 -0.12 0.02 -0.00 -0.06 0.31 10 1 -0.42 -0.04 -0.01 -0.30 0.04 0.01 0.01 -0.23 -0.28 11 1 -0.42 -0.04 0.01 -0.30 0.04 -0.01 -0.01 0.23 -0.28 12 1 -0.39 0.06 0.02 -0.24 -0.12 -0.02 0.00 0.06 0.31 13 6 -0.01 -0.01 0.09 0.00 -0.01 -0.16 -0.00 0.00 0.02 14 1 0.03 -0.03 0.22 -0.01 0.04 -0.40 0.01 0.00 0.04 15 1 0.00 0.02 0.12 0.01 -0.14 -0.08 -0.01 0.01 0.01 16 1 0.01 0.14 0.01 0.03 -0.20 -0.10 -0.01 0.03 0.02 17 1 0.01 0.14 -0.01 0.03 -0.20 0.10 0.01 -0.03 0.02 18 1 0.00 0.02 -0.12 0.01 -0.14 0.08 0.01 -0.01 0.01 19 1 0.03 -0.03 -0.22 -0.01 0.04 0.40 -0.01 -0.00 0.04 13 14 15 A' A' A' Frequencies -- 750.3232 761.5815 813.9277 Red. masses -- 2.8740 4.8955 1.8922 Frc consts -- 0.9533 1.6729 0.7385 IR Inten -- 0.7650 8.9184 51.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.02 0.11 0.20 -0.01 -0.00 -0.00 2 7 0.02 -0.01 -0.00 -0.04 0.05 -0.00 -0.05 0.00 0.00 3 6 -0.19 0.01 -0.00 -0.03 -0.14 -0.00 0.21 0.01 -0.00 4 6 0.10 0.01 -0.02 0.02 -0.09 0.19 -0.13 -0.00 -0.00 5 6 -0.17 0.00 -0.02 -0.03 -0.10 0.18 -0.04 -0.00 -0.00 6 7 0.21 -0.02 -0.00 0.03 0.20 0.00 0.02 -0.00 -0.00 7 6 -0.17 0.00 0.02 -0.03 -0.10 -0.18 -0.04 -0.00 0.00 8 6 0.10 0.01 0.02 0.02 -0.09 -0.19 -0.13 -0.00 0.00 9 1 0.61 0.02 0.02 0.15 0.04 -0.13 0.56 0.02 0.01 10 1 -0.20 0.03 0.00 -0.01 -0.35 -0.03 0.38 0.02 0.00 11 1 -0.20 0.03 -0.00 -0.01 -0.35 0.03 0.38 0.02 -0.00 12 1 0.61 0.02 -0.02 0.15 0.04 0.13 0.56 0.02 -0.01 13 6 0.00 -0.01 0.03 0.02 0.11 -0.20 -0.01 -0.00 0.00 14 1 0.02 -0.01 0.05 0.01 0.12 -0.27 0.03 0.00 -0.00 15 1 -0.01 -0.00 -0.00 0.02 0.07 -0.18 -0.00 -0.03 0.02 16 1 -0.02 -0.01 0.05 0.02 0.05 -0.18 -0.00 0.00 -0.00 17 1 -0.02 -0.01 -0.05 0.02 0.05 0.18 -0.00 0.00 0.00 18 1 -0.01 -0.00 0.00 0.02 0.07 0.18 -0.00 -0.03 -0.02 19 1 0.02 -0.01 -0.05 0.01 0.12 0.27 0.03 0.00 0.00 16 17 18 A" A' A' Frequencies -- 827.0443 962.8442 965.2973 Red. masses -- 1.2469 1.7918 1.9183 Frc consts -- 0.5025 0.9787 1.0532 IR Inten -- 0.0029 9.0154 8.8542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.09 -0.01 -0.02 -0.11 2 7 0.00 -0.00 -0.00 -0.01 -0.10 -0.00 0.02 0.12 -0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.07 -0.00 -0.00 0.08 0.00 4 6 0.10 0.00 -0.00 0.06 -0.00 -0.06 0.05 0.01 0.07 5 6 0.04 0.00 -0.00 -0.09 0.04 -0.04 -0.08 -0.05 0.05 6 7 0.00 -0.00 0.00 0.02 0.01 -0.00 0.02 -0.01 0.00 7 6 -0.04 -0.00 -0.00 -0.09 0.04 0.04 -0.08 -0.05 -0.05 8 6 -0.10 -0.00 -0.00 0.06 -0.00 0.06 0.05 0.01 -0.07 9 1 0.66 0.03 0.01 -0.27 0.03 0.09 -0.27 -0.06 -0.11 10 1 0.23 0.01 0.00 0.53 0.12 0.01 0.50 -0.10 -0.00 11 1 -0.23 -0.01 0.00 0.53 0.12 -0.01 0.50 -0.10 0.00 12 1 -0.66 -0.03 0.01 -0.27 0.03 -0.09 -0.27 -0.06 0.11 13 6 0.00 0.00 -0.00 0.01 0.02 -0.09 -0.01 -0.02 0.11 14 1 0.02 0.00 0.00 -0.01 -0.02 0.10 -0.00 0.02 -0.12 15 1 -0.00 -0.00 -0.01 0.03 0.13 -0.07 -0.03 -0.15 0.08 16 1 -0.01 -0.00 0.01 0.02 0.16 -0.16 -0.01 -0.18 0.18 17 1 0.01 0.00 0.01 0.02 0.16 0.16 -0.01 -0.18 -0.18 18 1 0.00 0.00 -0.01 0.03 0.13 0.07 -0.03 -0.15 -0.08 19 1 -0.02 -0.00 0.00 -0.01 -0.02 -0.10 -0.00 0.02 0.12 19 20 21 A" A' A" Frequencies -- 995.2046 1005.9468 1078.7268 Red. masses -- 1.4373 6.9464 1.5472 Frc consts -- 0.8387 4.1415 1.0608 IR Inten -- 0.0003 50.3492 21.5465 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 0.02 0.13 0.03 2 7 -0.00 0.00 -0.00 0.01 0.11 0.00 -0.00 0.00 -0.10 3 6 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.00 0.01 4 6 -0.06 -0.00 0.00 0.01 -0.19 -0.33 0.00 -0.00 -0.01 5 6 0.13 0.00 -0.00 0.00 -0.08 0.04 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.01 0.42 0.00 0.00 0.00 0.01 7 6 -0.13 -0.00 -0.00 0.00 -0.08 -0.04 0.00 0.00 -0.00 8 6 0.06 0.00 0.00 0.01 -0.19 0.33 -0.00 0.00 -0.01 9 1 -0.22 -0.01 -0.00 -0.01 -0.17 0.35 0.01 0.06 0.02 10 1 0.66 0.02 0.00 0.02 -0.16 0.02 -0.00 -0.02 0.01 11 1 -0.66 -0.02 0.00 0.02 -0.16 -0.02 0.00 0.02 0.01 12 1 0.22 0.01 -0.00 -0.01 -0.17 -0.35 -0.01 -0.06 0.02 13 6 -0.00 -0.00 0.00 0.00 -0.01 0.08 -0.02 -0.13 0.03 14 1 -0.00 -0.00 0.00 -0.00 0.03 -0.10 -0.03 -0.22 0.51 15 1 0.00 -0.00 0.01 -0.04 -0.08 0.00 0.04 0.22 0.04 16 1 0.00 0.00 -0.01 -0.03 -0.14 0.17 -0.01 0.29 -0.16 17 1 -0.00 -0.00 -0.01 -0.03 -0.14 -0.17 0.01 -0.29 -0.16 18 1 -0.00 0.00 0.01 -0.04 -0.08 -0.00 -0.04 -0.22 0.04 19 1 0.00 0.00 0.00 -0.00 0.03 0.10 0.03 0.22 0.51 22 23 24 A' A" A" Frequencies -- 1091.6629 1129.9864 1134.7160 Red. masses -- 2.0288 1.6700 1.2395 Frc consts -- 1.4245 1.2564 0.9403 IR Inten -- 0.0258 3.4018 0.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.02 -0.01 -0.03 0.10 -0.01 -0.01 2 7 -0.01 0.01 0.00 0.00 -0.00 0.04 0.00 -0.00 0.01 3 6 0.00 -0.01 -0.00 0.00 0.00 0.08 0.00 0.00 0.00 4 6 -0.00 0.06 -0.07 0.00 -0.09 -0.06 -0.00 -0.01 -0.00 5 6 0.00 -0.04 0.17 -0.00 0.07 -0.06 -0.00 0.01 -0.00 6 7 0.00 -0.10 -0.00 0.00 -0.00 0.10 -0.00 -0.00 0.01 7 6 0.00 -0.04 -0.17 0.00 -0.07 -0.06 0.00 -0.01 -0.00 8 6 -0.00 0.06 0.07 -0.00 0.09 -0.06 0.00 0.01 -0.00 9 1 -0.03 0.54 0.31 -0.03 0.53 0.16 0.01 0.06 0.02 10 1 0.00 0.05 -0.24 0.02 -0.37 0.13 -0.01 -0.04 0.01 11 1 0.00 0.05 0.24 -0.02 0.37 0.13 0.01 0.04 0.01 12 1 -0.03 0.54 -0.31 0.03 -0.53 0.16 -0.01 -0.06 0.02 13 6 0.01 -0.02 0.00 0.02 0.01 -0.03 -0.10 0.01 -0.01 14 1 -0.03 -0.02 0.01 -0.04 -0.00 -0.02 0.21 0.07 -0.07 15 1 -0.00 0.04 -0.04 -0.00 0.05 -0.08 0.07 -0.22 0.45 16 1 -0.02 0.01 0.01 -0.03 0.00 0.02 0.20 0.11 -0.35 17 1 -0.02 0.01 -0.01 0.03 -0.00 0.02 -0.20 -0.11 -0.35 18 1 -0.00 0.04 0.04 0.00 -0.05 -0.08 -0.07 0.22 0.45 19 1 -0.03 -0.02 -0.01 0.04 0.00 -0.02 -0.21 -0.07 -0.07 25 26 27 A' A' A" Frequencies -- 1145.5252 1199.8944 1246.2986 Red. masses -- 1.3584 1.7461 3.5353 Frc consts -- 1.0502 1.4811 3.2354 IR Inten -- 20.9816 5.7641 35.3172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.01 0.01 -0.10 0.05 -0.01 -0.01 -0.13 2 7 0.10 -0.01 -0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.24 3 6 -0.00 0.03 -0.00 -0.00 0.18 -0.00 -0.00 0.00 0.23 4 6 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.08 -0.09 5 6 -0.00 -0.01 0.02 0.00 -0.05 0.04 0.00 -0.09 -0.08 6 7 0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.00 0.12 7 6 -0.00 -0.01 -0.02 0.00 -0.05 -0.04 -0.00 0.09 -0.08 8 6 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.01 -0.08 -0.09 9 1 0.02 0.00 0.01 0.01 -0.16 -0.10 0.02 -0.42 -0.27 10 1 0.00 -0.01 -0.02 0.01 -0.16 0.03 -0.00 0.04 -0.04 11 1 0.00 -0.01 0.02 0.01 -0.16 -0.03 0.00 -0.04 -0.04 12 1 0.02 0.00 -0.01 0.01 -0.16 0.10 -0.02 0.42 -0.27 13 6 -0.10 0.00 -0.01 0.01 -0.10 -0.05 0.01 0.01 -0.13 14 1 0.22 0.05 -0.04 -0.04 -0.19 0.46 0.03 -0.04 0.20 15 1 0.08 -0.20 0.45 0.06 0.26 -0.03 0.07 0.20 -0.02 16 1 0.21 0.11 -0.36 -0.06 0.26 -0.13 -0.03 0.18 -0.15 17 1 0.21 0.11 0.36 -0.06 0.26 0.13 0.03 -0.18 -0.15 18 1 0.08 -0.20 -0.45 0.06 0.26 0.03 -0.07 -0.20 -0.02 19 1 0.22 0.05 0.04 -0.04 -0.19 -0.46 -0.03 0.04 0.20 28 29 30 A' A" A" Frequencies -- 1256.2028 1309.9364 1380.5808 Red. masses -- 1.2623 5.2401 1.4012 Frc consts -- 1.1736 5.2977 1.5735 IR Inten -- 30.4263 0.3745 7.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.01 0.14 -0.01 0.01 -0.03 2 7 -0.01 -0.01 0.00 -0.00 -0.00 -0.27 -0.00 0.00 0.09 3 6 -0.00 0.02 0.00 0.00 0.00 0.14 -0.00 -0.00 -0.11 4 6 0.00 -0.04 -0.01 -0.01 0.14 -0.07 -0.00 0.05 -0.01 5 6 -0.00 0.04 0.09 0.01 -0.18 -0.14 -0.00 0.02 0.02 6 7 0.00 -0.01 -0.00 0.00 -0.00 0.28 -0.00 -0.00 0.06 7 6 -0.00 0.04 -0.09 -0.01 0.18 -0.14 0.00 -0.02 0.02 8 6 0.00 -0.04 0.01 0.01 -0.14 -0.07 0.00 -0.05 -0.01 9 1 0.01 -0.36 -0.16 -0.01 0.22 0.11 -0.01 0.34 0.19 10 1 -0.02 0.45 -0.35 -0.01 0.20 -0.13 -0.02 0.47 -0.29 11 1 -0.02 0.45 0.35 0.01 -0.20 -0.13 0.02 -0.47 -0.29 12 1 0.01 -0.36 0.16 0.01 -0.22 0.11 0.01 -0.34 0.19 13 6 0.00 0.01 -0.00 -0.02 0.01 0.14 0.01 -0.01 -0.03 14 1 0.00 0.00 0.02 0.01 0.09 -0.31 -0.00 -0.01 -0.01 15 1 -0.00 -0.01 -0.01 -0.08 -0.22 0.03 0.03 0.09 0.01 16 1 -0.01 -0.02 0.02 0.07 -0.17 0.12 -0.04 0.09 -0.03 17 1 -0.01 -0.02 -0.02 -0.07 0.17 0.12 0.04 -0.09 -0.03 18 1 -0.00 -0.01 0.01 0.08 0.22 0.03 -0.03 -0.09 0.01 19 1 0.00 0.00 -0.02 -0.01 -0.09 -0.31 0.00 0.01 -0.01 31 32 33 A' A" A" Frequencies -- 1387.1304 1448.0513 1462.2006 Red. masses -- 3.1470 1.2577 1.8995 Frc consts -- 3.5676 1.5538 2.3928 IR Inten -- 125.3208 0.8825 1.2994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.03 -0.01 -0.04 -0.05 -0.01 -0.02 -0.06 2 7 0.02 0.28 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.03 3 6 0.01 -0.21 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.06 4 6 0.00 -0.08 0.05 0.00 -0.05 -0.00 -0.01 0.13 -0.00 5 6 -0.00 0.04 -0.06 -0.00 0.04 -0.01 0.00 -0.11 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.09 7 6 -0.00 0.04 0.06 0.00 -0.04 -0.01 -0.00 0.11 0.03 8 6 0.00 -0.08 -0.05 -0.00 0.05 -0.00 0.01 -0.13 -0.00 9 1 -0.01 0.20 0.10 0.00 -0.06 -0.06 -0.01 0.27 0.21 10 1 -0.01 0.31 -0.10 -0.00 0.15 -0.14 0.01 -0.27 0.29 11 1 -0.01 0.31 0.10 0.00 -0.15 -0.14 -0.01 0.27 0.29 12 1 -0.01 0.20 -0.10 -0.00 0.06 -0.06 0.01 -0.27 0.21 13 6 -0.03 -0.11 0.03 0.01 0.04 -0.05 0.01 0.02 -0.06 14 1 0.11 -0.07 -0.04 -0.08 -0.07 0.41 -0.04 -0.04 0.21 15 1 0.06 0.34 0.04 0.06 -0.29 0.20 0.10 -0.10 0.23 16 1 -0.05 0.31 -0.13 -0.07 -0.30 0.19 -0.16 -0.11 0.18 17 1 -0.05 0.31 0.13 0.07 0.30 0.19 0.16 0.11 0.18 18 1 0.06 0.34 -0.04 -0.06 0.29 0.20 -0.10 0.10 0.23 19 1 0.11 -0.07 0.04 0.08 0.07 0.41 0.04 0.04 0.21 34 35 36 A" A' A' Frequencies -- 1486.5245 1486.6371 1493.8206 Red. masses -- 1.0421 1.2124 1.0600 Frc consts -- 1.3567 1.5787 1.3936 IR Inten -- 2.5734 17.5826 19.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.00 0.03 0.07 -0.04 -0.00 0.01 2 7 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.02 -0.01 0.00 3 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.04 0.03 0.00 0.01 -0.01 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 0.01 0.01 6 7 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 0.01 0.01 9 1 -0.02 0.01 0.01 -0.01 0.16 0.08 -0.02 -0.05 -0.02 10 1 0.00 -0.00 -0.00 -0.00 0.11 -0.04 0.00 -0.06 0.03 11 1 -0.00 0.00 -0.00 -0.00 0.11 0.04 0.00 -0.06 -0.03 12 1 0.02 -0.01 0.01 -0.01 0.16 -0.08 -0.02 -0.05 0.02 13 6 -0.04 -0.01 -0.01 0.00 0.03 -0.07 -0.04 -0.00 -0.01 14 1 0.49 0.05 0.08 -0.02 -0.05 0.35 0.49 0.06 0.08 15 1 0.03 0.36 -0.02 0.14 -0.15 0.33 0.01 0.34 -0.05 16 1 0.04 -0.34 0.08 -0.20 -0.23 0.27 0.06 -0.34 0.06 17 1 -0.04 0.34 0.08 -0.20 -0.23 -0.27 0.06 -0.34 -0.06 18 1 -0.03 -0.36 -0.02 0.14 -0.15 -0.33 0.01 0.34 0.05 19 1 -0.49 -0.05 0.08 -0.02 -0.05 -0.35 0.49 0.06 -0.08 37 38 39 A" A' A' Frequencies -- 1512.2157 1527.6793 1544.8160 Red. masses -- 1.0796 1.1497 1.9480 Frc consts -- 1.4546 1.5809 2.7390 IR Inten -- 3.7540 13.6645 116.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.01 0.02 -0.02 0.00 -0.02 -0.01 2 7 0.00 0.00 -0.03 -0.01 0.02 0.00 -0.01 -0.11 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.03 0.00 -0.01 0.15 0.00 4 6 0.00 -0.03 0.01 0.00 -0.02 0.03 0.00 -0.02 0.06 5 6 -0.00 0.01 -0.01 0.00 -0.03 -0.04 0.00 -0.10 -0.08 6 7 0.00 -0.00 0.02 -0.00 0.03 -0.00 -0.00 0.07 -0.00 7 6 0.00 -0.01 -0.01 0.00 -0.03 0.04 0.00 -0.10 0.08 8 6 -0.00 0.03 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.06 9 1 0.00 -0.08 -0.04 -0.01 0.16 0.06 -0.01 0.26 0.07 10 1 -0.00 0.00 -0.02 -0.01 0.16 -0.08 -0.01 0.32 -0.20 11 1 0.00 -0.00 -0.02 -0.01 0.16 0.08 -0.01 0.32 0.20 12 1 -0.00 0.08 -0.04 -0.01 0.16 -0.06 -0.01 0.26 -0.07 13 6 0.01 -0.03 -0.02 -0.01 0.02 0.02 0.00 -0.02 0.01 14 1 0.00 0.03 -0.24 -0.00 -0.04 0.28 0.13 0.07 -0.34 15 1 0.19 0.19 0.36 -0.17 -0.18 -0.32 0.05 0.26 0.05 16 1 -0.35 0.18 0.27 0.32 -0.19 -0.23 -0.11 0.11 0.08 17 1 0.35 -0.18 0.27 0.32 -0.19 0.23 -0.11 0.11 -0.08 18 1 -0.19 -0.19 0.36 -0.17 -0.18 0.32 0.05 0.26 -0.05 19 1 -0.00 -0.03 -0.24 -0.00 -0.04 -0.28 0.13 0.07 0.34 40 41 42 A" A' A" Frequencies -- 1579.9115 1634.8861 2979.6673 Red. masses -- 6.2338 4.8990 1.0518 Frc consts -- 9.1679 7.7150 5.5022 IR Inten -- 44.2326 306.1355 68.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.00 0.01 0.02 0.04 -0.00 0.03 2 7 0.00 0.00 -0.10 0.01 0.05 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.40 0.01 -0.24 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.09 -0.22 -0.01 0.28 -0.06 -0.00 -0.00 -0.00 5 6 -0.00 0.12 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 -0.12 0.21 0.01 -0.24 0.07 0.00 0.00 -0.00 8 6 0.00 -0.09 -0.22 -0.01 0.28 0.06 0.00 0.00 -0.00 9 1 -0.01 0.31 -0.04 0.01 -0.32 -0.24 -0.00 -0.01 0.01 10 1 -0.01 0.35 -0.10 -0.01 0.24 -0.26 -0.00 -0.00 -0.00 11 1 0.01 -0.35 -0.10 -0.01 0.24 0.26 0.00 0.00 -0.00 12 1 0.01 -0.31 -0.04 0.01 -0.32 0.24 0.00 0.01 0.01 13 6 -0.00 0.01 0.02 -0.00 0.01 -0.02 -0.04 0.00 0.03 14 1 0.04 0.04 -0.11 -0.04 -0.02 0.11 -0.03 0.15 0.03 15 1 0.03 0.03 0.09 0.04 -0.09 0.09 0.60 -0.09 -0.25 16 1 -0.06 -0.03 0.09 -0.04 -0.04 0.04 -0.15 -0.05 -0.12 17 1 0.06 0.03 0.09 -0.04 -0.04 -0.04 0.15 0.05 -0.12 18 1 -0.03 -0.03 0.09 0.04 -0.09 -0.09 -0.60 0.09 -0.25 19 1 -0.04 -0.04 -0.11 -0.04 -0.02 -0.11 0.03 -0.15 0.03 43 44 45 A' A" A' Frequencies -- 2985.8744 3057.0758 3057.9395 Red. masses -- 1.0560 1.0855 1.0871 Frc consts -- 5.5472 5.9773 5.9895 IR Inten -- 74.0896 14.3065 42.5891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.05 -0.00 -0.03 -0.05 -0.00 0.03 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 -0.00 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 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.02 13 6 -0.04 0.00 0.03 -0.05 0.00 -0.03 -0.05 -0.00 -0.03 14 1 -0.03 0.13 0.03 0.01 -0.18 -0.04 0.01 -0.16 -0.03 15 1 0.61 -0.09 -0.25 0.19 -0.04 -0.09 0.17 -0.03 -0.08 16 1 -0.14 -0.05 -0.12 0.44 0.20 0.43 0.44 0.20 0.44 17 1 -0.14 -0.05 0.12 -0.44 -0.20 0.43 0.44 0.20 -0.44 18 1 0.61 -0.09 0.25 -0.19 0.04 -0.09 0.17 -0.03 0.08 19 1 -0.03 0.13 -0.03 -0.01 0.18 -0.04 0.01 -0.16 0.03 46 47 48 A" A' A" Frequencies -- 3116.9279 3128.3509 3137.3849 Red. masses -- 1.0982 1.0953 1.0877 Frc consts -- 6.2861 6.3158 6.3082 IR Inten -- 2.4954 32.5555 37.6433 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 0.01 0.02 -0.02 0.37 0.59 11 1 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.02 -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 -0.09 0.65 0.13 -0.10 0.66 0.12 0.00 -0.01 -0.00 15 1 -0.08 -0.00 0.03 -0.07 -0.00 0.02 0.00 0.00 -0.00 16 1 0.15 0.05 0.13 0.13 0.05 0.12 -0.01 -0.00 -0.01 17 1 -0.15 -0.05 0.13 0.13 0.05 -0.12 0.01 0.00 -0.01 18 1 0.08 0.00 0.03 -0.07 -0.00 -0.02 -0.00 -0.00 -0.00 19 1 0.09 -0.65 0.13 -0.10 0.66 -0.12 -0.00 0.01 -0.00 49 50 51 A' A' A" Frequencies -- 3140.3503 3208.8659 3209.0197 Red. masses -- 1.0913 1.0913 1.0902 Frc consts -- 6.3407 6.6203 6.6149 IR Inten -- 10.7309 3.4887 14.3784 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 0.01 -0.31 0.62 0.01 -0.32 0.62 10 1 -0.02 0.37 0.59 -0.00 0.05 0.08 -0.00 0.04 0.06 11 1 -0.02 0.37 -0.59 -0.00 0.05 -0.08 0.00 -0.04 0.06 12 1 -0.00 0.04 0.09 0.01 -0.31 -0.62 -0.01 0.32 0.62 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.01 -0.00 -0.01 0.02 0.01 0.02 0.02 0.01 0.02 17 1 -0.01 -0.00 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.02 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 19 1 0.00 -0.02 0.00 -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 -- 498.120260 1475.931004 1948.833215 X -0.009931 0.000000 0.999951 Y 0.999951 0.000000 0.009931 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) 0.17388 0.05868 0.04444 Rotational constants (GHZ): 3.62310 1.22278 0.92606 Zero-point vibrational energy 422942.0 (Joules/Mol) 101.08555 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.86 130.37 203.30 241.82 382.55 (Kelvin) 384.04 565.99 583.28 690.33 775.43 795.95 982.96 1079.55 1095.75 1171.06 1189.93 1385.32 1388.85 1431.88 1447.33 1552.05 1570.66 1625.80 1632.60 1648.16 1726.38 1793.15 1807.40 1884.71 1986.35 1995.77 2083.42 2103.78 2138.78 2138.94 2149.27 2175.74 2197.99 2222.65 2273.14 2352.24 4287.08 4296.01 4398.45 4399.69 4484.56 4501.00 4514.00 4518.26 4616.84 4617.06 Zero-point correction= 0.161090 (Hartree/Particle) Thermal correction to Energy= 0.169729 Thermal correction to Enthalpy= 0.170673 Thermal correction to Gibbs Free Energy= 0.127460 Sum of electronic and zero-point Energies= -382.208287 Sum of electronic and thermal Energies= -382.199648 Sum of electronic and thermal Enthalpies= -382.198704 Sum of electronic and thermal Free Energies= -382.241917 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.507 31.787 90.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.313 Rotational 0.889 2.981 28.751 Vibrational 104.729 25.825 21.886 Vibration 1 0.600 1.961 3.828 Vibration 2 0.602 1.956 3.647 Vibration 3 0.615 1.912 2.786 Vibration 4 0.625 1.882 2.457 Vibration 5 0.672 1.736 1.623 Vibration 6 0.672 1.734 1.616 Vibration 7 0.761 1.484 0.987 Vibration 8 0.770 1.458 0.943 Vibration 9 0.836 1.295 0.711 Vibration 10 0.894 1.164 0.568 Vibration 11 0.909 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.235749D-58 -58.627550 -134.994922 Total V=0 0.294225D+16 15.468680 35.617953 Vib (Bot) 0.103770D-71 -71.983927 -165.749117 Vib (Bot) 1 0.249194D+01 0.396537 0.913061 Vib (Bot) 2 0.226878D+01 0.355793 0.819244 Vib (Bot) 3 0.143851D+01 0.157914 0.363610 Vib (Bot) 4 0.119980D+01 0.079108 0.182154 Vib (Bot) 5 0.728379D+00 -0.137643 -0.316934 Vib (Bot) 6 0.725177D+00 -0.139556 -0.321340 Vib (Bot) 7 0.455272D+00 -0.341729 -0.786861 Vib (Bot) 8 0.437909D+00 -0.358616 -0.825744 Vib (Bot) 9 0.348630D+00 -0.457636 -1.053745 Vib (Bot) 10 0.294258D+00 -0.531272 -1.223298 Vib (Bot) 11 0.282799D+00 -0.548522 -1.263019 Vib (V=0) 0.129510D+03 2.112303 4.863758 Vib (V=0) 1 0.304161D+01 0.483103 1.112386 Vib (V=0) 2 0.282323D+01 0.450746 1.037881 Vib (V=0) 3 0.202293D+01 0.305981 0.704548 Vib (V=0) 4 0.179981D+01 0.255228 0.587683 Vib (V=0) 5 0.138348D+01 0.140973 0.324601 Vib (V=0) 6 0.138084D+01 0.140144 0.322693 Vib (V=0) 7 0.117622D+01 0.070488 0.162305 Vib (V=0) 8 0.116465D+01 0.066197 0.152424 Vib (V=0) 9 0.110954D+01 0.045144 0.103948 Vib (V=0) 10 0.108016D+01 0.033489 0.077111 Vib (V=0) 11 0.107443D+01 0.031180 0.071795 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.530205D+08 7.724444 17.786190 Rotational 0.428482D+06 5.631933 12.968005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059931 0.000019031 0.000024767 2 7 0.000001482 0.000014743 0.000003651 3 6 0.000016610 -0.000077409 -0.000005294 4 6 -0.000088833 0.000039044 -0.000055495 5 6 0.000040043 0.000064854 0.000071176 6 7 -0.000004943 -0.000051936 -0.000012704 7 6 0.000070199 0.000074950 0.000018168 8 6 -0.000099203 0.000035572 -0.000037265 9 1 0.000009134 -0.000023095 -0.000003375 10 1 0.000005943 -0.000031087 0.000002692 11 1 0.000010320 -0.000029621 -0.000005003 12 1 0.000005643 -0.000024264 0.000002762 13 6 0.000049094 0.000015403 0.000043815 14 1 -0.000025606 0.000001445 -0.000020919 15 1 -0.000007945 0.000000917 0.000002085 16 1 -0.000004238 -0.000015482 -0.000004976 17 1 -0.000003917 -0.000015375 -0.000005540 18 1 -0.000002565 0.000002718 -0.000007372 19 1 -0.000031151 -0.000000411 -0.000011172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099203 RMS 0.000035406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071896 RMS 0.000017131 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 --- 0.00075 0.00144 0.00429 0.01214 0.01414 Eigenvalues --- 0.01601 0.02013 0.02276 0.02731 0.02958 Eigenvalues --- 0.03673 0.03886 0.06170 0.06225 0.06241 Eigenvalues --- 0.06307 0.11232 0.11813 0.12454 0.12941 Eigenvalues --- 0.13046 0.13425 0.16514 0.16870 0.17760 Eigenvalues --- 0.18124 0.19528 0.20084 0.21370 0.22514 Eigenvalues --- 0.23281 0.27193 0.31474 0.31490 0.32816 Eigenvalues --- 0.32913 0.34138 0.34565 0.34584 0.34898 Eigenvalues --- 0.35054 0.35960 0.36349 0.37263 0.38451 Eigenvalues --- 0.39180 0.45058 0.47091 0.48973 0.51013 Eigenvalues --- 0.53685 Angle between quadratic step and forces= 68.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046018 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.90D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74665 -0.00000 0.00000 -0.00002 -0.00002 2.74663 R2 2.06396 -0.00001 0.00000 -0.00006 -0.00006 2.06390 R3 2.07485 -0.00000 0.00000 0.00002 0.00002 2.07487 R4 2.05615 0.00003 0.00000 0.00011 0.00011 2.05626 R5 2.60012 -0.00004 0.00000 0.00000 0.00000 2.60012 R6 2.74665 -0.00000 0.00000 -0.00002 -0.00002 2.74663 R7 2.66377 -0.00002 0.00000 -0.00005 -0.00005 2.66372 R8 2.66377 -0.00002 0.00000 -0.00005 -0.00005 2.66372 R9 2.61767 0.00007 0.00000 0.00017 0.00017 2.61783 R10 2.04139 -0.00001 0.00000 -0.00003 -0.00003 2.04137 R11 2.52473 -0.00002 0.00000 -0.00005 -0.00005 2.52467 R12 2.05315 0.00001 0.00000 0.00002 0.00002 2.05317 R13 2.52473 -0.00002 0.00000 -0.00005 -0.00005 2.52467 R14 2.61767 0.00007 0.00000 0.00017 0.00017 2.61783 R15 2.05315 0.00001 0.00000 0.00002 0.00002 2.05317 R16 2.04139 -0.00001 0.00000 -0.00003 -0.00003 2.04137 R17 2.05615 0.00003 0.00000 0.00011 0.00011 2.05626 R18 2.07485 -0.00000 0.00000 0.00002 0.00002 2.07487 R19 2.06396 -0.00001 0.00000 -0.00006 -0.00006 2.06390 A1 1.93673 0.00001 0.00000 0.00005 0.00005 1.93679 A2 1.96514 0.00001 0.00000 0.00010 0.00010 1.96524 A3 1.90294 -0.00000 0.00000 -0.00003 -0.00003 1.90291 A4 1.88853 -0.00001 0.00000 -0.00004 -0.00004 1.88849 A5 1.87738 -0.00000 0.00000 -0.00002 -0.00002 1.87736 A6 1.89057 -0.00001 0.00000 -0.00007 -0.00007 1.89050 A7 2.08803 -0.00001 0.00000 -0.00007 -0.00007 2.08795 A8 2.06086 0.00003 0.00000 -0.00006 -0.00006 2.06080 A9 2.08803 -0.00001 0.00000 -0.00007 -0.00007 2.08795 A10 2.13204 -0.00001 0.00000 -0.00004 -0.00004 2.13200 A11 2.13204 -0.00001 0.00000 -0.00004 -0.00004 2.13200 A12 2.01908 0.00002 0.00000 0.00008 0.00008 2.01916 A13 2.08627 -0.00001 0.00000 -0.00005 -0.00005 2.08621 A14 2.12231 0.00001 0.00000 0.00010 0.00010 2.12241 A15 2.07461 0.00000 0.00000 -0.00004 -0.00004 2.07457 A16 2.17917 0.00000 0.00000 0.00001 0.00001 2.17918 A17 2.07851 0.00000 0.00000 -0.00001 -0.00001 2.07850 A18 2.02550 -0.00000 0.00000 0.00000 0.00000 2.02550 A19 2.01626 -0.00000 0.00000 0.00002 0.00002 2.01628 A20 2.17917 0.00000 0.00000 0.00001 0.00001 2.17918 A21 2.02550 -0.00000 0.00000 0.00000 0.00000 2.02550 A22 2.07851 0.00000 0.00000 -0.00001 -0.00001 2.07850 A23 2.08627 -0.00001 0.00000 -0.00005 -0.00005 2.08621 A24 2.12231 0.00001 0.00000 0.00010 0.00010 2.12241 A25 2.07461 0.00000 0.00000 -0.00004 -0.00004 2.07457 A26 1.90294 -0.00000 0.00000 -0.00003 -0.00003 1.90291 A27 1.96514 0.00001 0.00000 0.00010 0.00010 1.96524 A28 1.93673 0.00001 0.00000 0.00005 0.00005 1.93679 A29 1.89057 -0.00001 0.00000 -0.00007 -0.00007 1.89050 A30 1.87738 -0.00000 0.00000 -0.00002 -0.00002 1.87736 A31 1.88853 -0.00001 0.00000 -0.00004 -0.00004 1.88849 D1 -1.01898 0.00000 0.00000 0.00047 0.00047 -1.01851 D2 2.44568 0.00000 0.00000 0.00118 0.00118 2.44687 D3 1.10083 0.00000 0.00000 0.00053 0.00053 1.10136 D4 -1.71769 0.00000 0.00000 0.00124 0.00124 -1.71645 D5 -3.08367 -0.00000 0.00000 0.00048 0.00048 -3.08319 D6 0.38099 -0.00000 0.00000 0.00119 0.00119 0.38218 D7 0.16784 0.00000 0.00000 0.00059 0.00059 0.16843 D8 -2.98130 -0.00001 0.00000 0.00013 0.00013 -2.98118 D9 2.98130 0.00001 0.00000 -0.00013 -0.00013 2.98118 D10 -0.16784 -0.00000 0.00000 -0.00059 -0.00059 -0.16843 D11 -0.38099 0.00000 0.00000 -0.00119 -0.00119 -0.38218 D12 1.71769 -0.00000 0.00000 -0.00124 -0.00124 1.71645 D13 -2.44568 -0.00000 0.00000 -0.00118 -0.00118 -2.44687 D14 3.08367 0.00000 0.00000 -0.00048 -0.00048 3.08319 D15 -1.10083 -0.00000 0.00000 -0.00053 -0.00053 -1.10136 D16 1.01898 -0.00000 0.00000 -0.00047 -0.00047 1.01851 D17 3.11643 0.00000 0.00000 -0.00011 -0.00011 3.11632 D18 -0.02561 -0.00002 0.00000 -0.00104 -0.00104 -0.02665 D19 -0.01808 0.00001 0.00000 0.00033 0.00033 -0.01775 D20 3.12307 -0.00001 0.00000 -0.00061 -0.00061 3.12246 D21 -3.11643 -0.00000 0.00000 0.00011 0.00011 -3.11632 D22 0.02561 0.00002 0.00000 0.00104 0.00104 0.02665 D23 0.01808 -0.00001 0.00000 -0.00033 -0.00033 0.01775 D24 -3.12307 0.00001 0.00000 0.00061 0.00061 -3.12246 D25 0.00746 0.00001 0.00000 0.00004 0.00004 0.00750 D26 -3.13732 -0.00003 0.00000 -0.00090 -0.00090 -3.13822 D27 -3.13370 0.00002 0.00000 0.00094 0.00094 -3.13275 D28 0.00470 -0.00001 0.00000 0.00001 0.00001 0.00471 D29 0.00406 -0.00002 0.00000 -0.00039 -0.00039 0.00366 D30 -3.13443 0.00001 0.00000 0.00052 0.00052 -3.13391 D31 -0.00406 0.00002 0.00000 0.00039 0.00039 -0.00366 D32 3.13443 -0.00001 0.00000 -0.00052 -0.00052 3.13391 D33 -0.00746 -0.00001 0.00000 -0.00004 -0.00004 -0.00750 D34 3.13370 -0.00002 0.00000 -0.00094 -0.00094 3.13275 D35 3.13732 0.00003 0.00000 0.00090 0.00090 3.13822 D36 -0.00470 0.00001 0.00000 -0.00001 -0.00001 -0.00471 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.263969D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,18) 1.098 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3759 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4535 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4096 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0803 -DE/DX = 0.0 ! ! R11 R(5,6) 1.336 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.336 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0001 ! ! R15 R(7,10) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0803 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0881 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.9666 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.5942 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.0306 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.205 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.5658 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.3218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.635 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0787 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.635 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.1569 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1569 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.6848 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5343 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.5994 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.8663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.8571 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.0899 -DE/DX = 0.0 ! ! A18 A(6,5,11) 116.0527 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.5232 -DE/DX = 0.0 ! ! A20 A(6,7,8) 124.8571 -DE/DX = 0.0 ! ! A21 A(6,7,10) 116.0527 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0899 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5343 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.5994 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.8663 -DE/DX = 0.0 ! ! A26 A(2,13,14) 109.0306 -DE/DX = 0.0 ! ! A27 A(2,13,15) 112.5942 -DE/DX = 0.0 ! ! A28 A(2,13,16) 110.9666 -DE/DX = 0.0 ! ! A29 A(14,13,15) 108.3218 -DE/DX = 0.0 ! ! A30 A(14,13,16) 107.5658 -DE/DX = 0.0 ! ! A31 A(15,13,16) 108.205 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -58.3834 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) 140.1273 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 63.0727 -DE/DX = 0.0 ! ! D4 D(18,1,2,13) -98.4166 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -176.6815 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 21.8292 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 9.6163 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -170.816 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) 170.816 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) -9.6163 -DE/DX = 0.0 ! ! D11 D(1,2,13,14) -21.8292 -DE/DX = 0.0 ! ! D12 D(1,2,13,15) 98.4166 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) -140.1273 -DE/DX = 0.0 ! ! D14 D(3,2,13,14) 176.6815 -DE/DX = 0.0 ! ! D15 D(3,2,13,15) -63.0727 -DE/DX = 0.0 ! ! D16 D(3,2,13,16) 58.3834 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 178.5581 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -1.4673 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -1.0358 -DE/DX = 0.0 ! ! D20 D(8,3,4,12) 178.9388 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -178.5581 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 1.4673 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 1.0358 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -178.9388 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.4276 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.7553 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) -179.5476 -DE/DX = 0.0 ! ! D28 D(12,4,5,11) 0.2694 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.2326 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) -179.5894 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2326 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.5894 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) -0.4276 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 179.5476 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.7553 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) -0.2694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186213D+01 0.473307D+01 0.157878D+02 x -0.160388D+01 -0.407665D+01 -0.135983D+02 y -0.129822D+00 -0.329974D+00 -0.110068D+01 z -0.937154D+00 -0.238201D+01 -0.794553D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100653D+03 0.149152D+02 0.165954D+02 aniso 0.594292D+02 0.880650D+01 0.979855D+01 xx 0.124852D+03 0.185011D+02 0.205852D+02 yx 0.640374D+01 0.948937D+00 0.105583D+01 yy 0.655559D+02 0.971438D+01 0.108087D+02 zx 0.123625D+02 0.183193D+01 0.203829D+01 zy -0.392015D+01 -0.580907D+00 -0.646346D+00 zz 0.111551D+03 0.165301D+02 0.183922D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 7 -2.36572767 0.19148771 -1.38230631 6 -2.32841075 0.37139728 -3.97592318 6 -0.10167360 0.00317846 -5.39074424 6 -0.19278909 0.15282723 -8.00254059 7 -2.27130447 0.64671388 -9.34793596 6 -4.37478141 1.02025772 -8.00254059 6 -4.51789982 0.91919383 -5.39074424 1 -6.31589130 1.26534330 -4.48814053 1 -6.07234371 1.43613710 -9.07991448 1 1.53013653 -0.14077234 -9.07991448 1 1.68566246 -0.39434212 -4.48814053 6 -4.61244980 0.95671615 0.00000000 1 -4.33039578 0.57678360 2.00096050 1 -5.03937795 2.97444567 -0.22693073 1 -6.26054846 -0.12401390 -0.61297337 1 1.08229733 -1.64706986 -0.61297337 1 1.19421773 1.68147081 -0.22693073 1 -0.40989564 -0.23640808 2.00096050 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.186213D+01 0.473307D+01 0.157878D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.186213D+01 0.473307D+01 0.157878D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100653D+03 0.149152D+02 0.165954D+02 aniso 0.594292D+02 0.880650D+01 0.979855D+01 xx 0.103574D+03 0.153481D+02 0.170771D+02 yx -0.814890D+01 -0.120754D+01 -0.134357D+01 yy 0.659778D+02 0.977690D+01 0.108783D+02 zx -0.230699D+00 -0.341860D-01 -0.380371D-01 zy -0.111223D+01 -0.164815D+00 -0.183382D+00 zz 0.132406D+03 0.196206D+02 0.218308D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H10N2\ESSELMAN\22-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H10N2 4-dimethylaminopyridine Cs\\0,1\C,0.,0.,0.\N,0., 0.,1.4534664601\C,1.1959419833,0.,2.1338236924\C,2.4298471698,0.199350 7062,1.482114378\C,3.5990117948,0.2186977361,2.2247345768\N,3.66556173 29,0.0517596911,3.5486195741\C,2.4964498206,-0.1504439576,4.162834286\ 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IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 25 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 25 minutes 42.6 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 22 21:31:19 2025.