Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/418504/Gau-31608.inp" -scrdir="/scratch/webmo-13362/418504/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31609. 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 3-Oct-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/5=1,11=1,18=20,26=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; ---------------------------- C3H9N ethylmethylamine TS Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 1 D8 0 H 6 B11 5 A10 1 D9 0 H 5 B12 6 A11 7 D10 0 Variables: B1 1.1052 B2 1.1052 B3 1.09471 B4 1.43302 B5 1.43638 B6 1.52753 B7 1.09473 B8 1.09646 B9 1.09646 B10 1.10673 B11 1.10673 B12 1.00432 A1 106.68417 A2 107.41801 A3 112.66831 A4 121.09845 A5 111.29033 A6 110.90912 A7 110.83602 A8 110.83602 A9 110.85368 A10 110.85368 A11 119.13918 D1 -114.93197 D2 124.13834 D3 -60.38577 D4 180. D5 180. D6 -59.99556 D7 59.99556 D8 -58.45811 D9 58.45811 D10 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 estimate D2E/DX2 ! ! R2 R(1,3) 1.1052 estimate D2E/DX2 ! ! R3 R(1,4) 1.0947 estimate D2E/DX2 ! ! R4 R(1,5) 1.433 estimate D2E/DX2 ! ! R5 R(5,6) 1.4364 estimate D2E/DX2 ! ! R6 R(5,13) 1.0043 estimate D2E/DX2 ! ! R7 R(6,7) 1.5275 estimate D2E/DX2 ! ! R8 R(6,11) 1.1067 estimate D2E/DX2 ! ! R9 R(6,12) 1.1067 estimate D2E/DX2 ! ! R10 R(7,8) 1.0947 estimate D2E/DX2 ! ! R11 R(7,9) 1.0965 estimate D2E/DX2 ! ! R12 R(7,10) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6842 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.418 estimate D2E/DX2 ! ! A3 A(2,1,5) 112.6683 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.418 estimate D2E/DX2 ! ! A5 A(3,1,5) 112.6683 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.7045 estimate D2E/DX2 ! ! A7 A(1,5,6) 121.0985 estimate D2E/DX2 ! ! A8 A(1,5,13) 119.7624 estimate D2E/DX2 ! ! A9 A(6,5,13) 119.1392 estimate D2E/DX2 ! ! A10 A(5,6,7) 111.2903 estimate D2E/DX2 ! ! A11 A(5,6,11) 110.8537 estimate D2E/DX2 ! ! A12 A(5,6,12) 110.8537 estimate D2E/DX2 ! ! A13 A(7,6,11) 109.0404 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.0404 estimate D2E/DX2 ! ! A15 A(11,6,12) 105.5808 estimate D2E/DX2 ! ! A16 A(6,7,8) 110.9091 estimate D2E/DX2 ! ! A17 A(6,7,9) 110.836 estimate D2E/DX2 ! ! A18 A(6,7,10) 110.836 estimate D2E/DX2 ! ! A19 A(8,7,9) 108.0378 estimate D2E/DX2 ! ! A20 A(8,7,10) 108.0378 estimate D2E/DX2 ! ! A21 A(9,7,10) 108.0655 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -60.3858 estimate D2E/DX2 ! ! D2 D(2,1,5,13) 119.6142 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 60.3858 estimate D2E/DX2 ! ! D4 D(3,1,5,13) -119.6142 estimate D2E/DX2 ! ! D5 D(4,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,5,13) 0.0 estimate D2E/DX2 ! ! D7 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(1,5,6,11) -58.4581 estimate D2E/DX2 ! ! D9 D(1,5,6,12) 58.4581 estimate D2E/DX2 ! ! D10 D(13,5,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(13,5,6,11) 121.5419 estimate D2E/DX2 ! ! D12 D(13,5,6,12) -121.5419 estimate D2E/DX2 ! ! D13 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(5,6,7,9) -59.9956 estimate D2E/DX2 ! ! D15 D(5,6,7,10) 59.9956 estimate D2E/DX2 ! ! D16 D(11,6,7,8) 57.4077 estimate D2E/DX2 ! ! D17 D(11,6,7,9) 177.4121 estimate D2E/DX2 ! ! D18 D(11,6,7,10) -62.5968 estimate D2E/DX2 ! ! D19 D(12,6,7,8) -57.4077 estimate D2E/DX2 ! ! D20 D(12,6,7,9) 62.5968 estimate D2E/DX2 ! ! D21 D(12,6,7,10) -177.4121 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= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.105200 3 1 0 1.058674 0.000000 -0.317299 4 1 0 -0.440307 0.947176 -0.327692 5 7 0 -0.742079 -1.094468 -0.552281 6 6 0 -0.372696 -2.455039 -0.277373 7 6 0 -1.311581 -3.436661 -0.976124 8 1 0 -1.024527 -4.471262 -0.762489 9 1 0 -2.345295 -3.294659 -0.639233 10 1 0 -1.285647 -3.294659 -2.063041 11 1 0 0.665983 -2.654788 -0.603100 12 1 0 -0.386510 -2.654788 0.811094 13 1 0 -1.534418 -0.912446 -1.141968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105200 0.000000 3 H 1.105200 1.773216 0.000000 4 H 1.094712 1.773187 1.773187 0.000000 5 N 1.433023 2.120327 2.120327 2.076010 0.000000 6 C 2.498611 2.842117 2.842117 3.403259 1.436375 7 C 3.805746 4.226440 4.226440 4.516371 2.447416 8 H 4.650078 4.952787 4.952787 5.467159 3.395100 9 H 4.094363 4.404343 4.748202 4.660386 2.723729 10 H 4.094363 4.748202 4.404343 4.660386 2.723729 11 H 2.802706 3.226410 2.698849 3.778078 2.102337 12 H 2.802706 2.698849 3.226410 3.778078 2.102337 13 H 2.119218 2.869976 2.869976 2.306147 1.004322 6 7 8 9 10 6 C 0.000000 7 C 1.527527 0.000000 8 H 2.173793 1.094732 0.000000 9 H 2.174179 1.096461 1.773137 0.000000 10 H 2.174179 1.096461 1.773137 1.774847 0.000000 11 H 1.106729 2.158988 2.486525 3.078723 2.519866 12 H 1.106729 2.158988 2.486525 2.519866 3.078723 13 H 2.115826 2.539454 3.615130 2.566165 2.566165 11 12 13 11 H 0.000000 12 H 1.762862 0.000000 13 H 2.857954 2.857954 0.000000 Stoichiometry C3H9N Framework group CS[SG(C3H3N),X(H6)] Deg. of freedom 20 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 1.171619 1.498019 0.000000 2 1 0 1.810042 1.331253 0.886608 3 1 0 1.810042 1.331253 -0.886608 4 1 0 0.879959 2.553163 -0.000000 5 7 0 -0.000000 0.672874 -0.000000 6 6 0 0.101640 -0.759900 0.000000 7 6 0 -1.278822 -1.413860 -0.000000 8 1 0 -1.194094 -2.505308 0.000000 9 1 0 -1.850666 -1.117717 0.887424 10 1 0 -1.850666 -1.117717 -0.887424 11 1 0 0.669191 -1.114605 -0.881431 12 1 0 0.669191 -1.114605 0.881431 13 1 0 -0.909621 1.098612 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7626300 3.8531747 3.5952828 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7948174833 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 78 RedAO= T EigKep= 5.13D-03 NBF= 56 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 56 22 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=7226089. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -174.470666757 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0102 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29929 -10.20159 -10.19627 -10.17439 -0.88579 Alpha occ. eigenvalues -- -0.74195 -0.65191 -0.60191 -0.46908 -0.45112 Alpha occ. eigenvalues -- -0.44973 -0.40027 -0.38167 -0.35615 -0.34946 Alpha occ. eigenvalues -- -0.34247 -0.18679 Alpha virt. eigenvalues -- 0.09721 0.11523 0.12399 0.15836 0.15902 Alpha virt. eigenvalues -- 0.17989 0.19014 0.19053 0.20464 0.23528 Alpha virt. eigenvalues -- 0.26379 0.28353 0.49725 0.52251 0.55938 Alpha virt. eigenvalues -- 0.57891 0.59850 0.60753 0.64854 0.70406 Alpha virt. eigenvalues -- 0.77361 0.81689 0.83376 0.86918 0.88863 Alpha virt. eigenvalues -- 0.88912 0.89836 0.92576 0.93462 0.94545 Alpha virt. eigenvalues -- 0.96769 0.98634 1.00627 1.08818 1.28370 Alpha virt. eigenvalues -- 1.36706 1.43009 1.47923 1.58674 1.65124 Alpha virt. eigenvalues -- 1.89070 1.91985 1.92271 1.98324 2.08100 Alpha virt. eigenvalues -- 2.08123 2.10747 2.15854 2.18782 2.24071 Alpha virt. eigenvalues -- 2.31482 2.34622 2.48610 2.51085 2.61175 Alpha virt. eigenvalues -- 2.78127 2.84217 3.88937 4.18732 4.26599 Alpha virt. eigenvalues -- 4.44824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876134 0.375689 0.375689 0.376493 0.348146 -0.045232 2 H 0.375689 0.642397 -0.063413 -0.031316 -0.058283 -0.003167 3 H 0.375689 -0.063413 0.642397 -0.031316 -0.058283 -0.003167 4 H 0.376493 -0.031316 -0.031316 0.576650 -0.027903 0.004473 5 N 0.348146 -0.058283 -0.058283 -0.027903 6.843718 0.359447 6 C -0.045232 -0.003167 -0.003167 0.004473 0.359447 4.760113 7 C 0.004296 0.000084 0.000084 -0.000256 -0.045613 0.379227 8 H -0.000153 0.000003 0.000003 0.000003 0.003480 -0.026599 9 H 0.000069 -0.000069 0.000030 0.000002 -0.000274 -0.033646 10 H 0.000069 0.000030 -0.000069 0.000002 -0.000274 -0.033646 11 H -0.001843 -0.002948 0.010077 -0.000052 -0.064383 0.373138 12 H -0.001843 0.010077 -0.002948 -0.000052 -0.064383 0.373138 13 H -0.037511 0.003287 0.003287 -0.006024 0.338281 -0.042951 7 8 9 10 11 12 1 C 0.004296 -0.000153 0.000069 0.000069 -0.001843 -0.001843 2 H 0.000084 0.000003 -0.000069 0.000030 -0.002948 0.010077 3 H 0.000084 0.000003 0.000030 -0.000069 0.010077 -0.002948 4 H -0.000256 0.000003 0.000002 0.000002 -0.000052 -0.000052 5 N -0.045613 0.003480 -0.000274 -0.000274 -0.064383 -0.064383 6 C 0.379227 -0.026599 -0.033646 -0.033646 0.373138 0.373138 7 C 5.086097 0.372625 0.373069 0.373069 -0.033890 -0.033890 8 H 0.372625 0.562484 -0.028617 -0.028617 -0.001893 -0.001893 9 H 0.373069 -0.028617 0.578961 -0.036866 0.006347 -0.008565 10 H 0.373069 -0.028617 -0.036866 0.578961 -0.008565 0.006347 11 H -0.033890 -0.001893 0.006347 -0.008565 0.676191 -0.071831 12 H -0.033890 -0.001893 -0.008565 0.006347 -0.071831 0.676191 13 H -0.003658 0.000001 0.002508 0.002508 0.003758 0.003758 13 1 C -0.037511 2 H 0.003287 3 H 0.003287 4 H -0.006024 5 N 0.338281 6 C -0.042951 7 C -0.003658 8 H 0.000001 9 H 0.002508 10 H 0.002508 11 H 0.003758 12 H 0.003758 13 H 0.426330 Mulliken charges: 1 1 C -0.270002 2 H 0.127629 3 H 0.127629 4 H 0.139294 5 N -0.573673 6 C -0.061129 7 C -0.471243 8 H 0.149175 9 H 0.147051 10 H 0.147051 11 H 0.115896 12 H 0.115896 13 H 0.306427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124550 5 N -0.267246 6 C 0.170663 7 C -0.027967 Electronic spatial extent (au): = 398.2536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5358 Y= 0.2094 Z= -0.0000 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4810 YY= -25.5929 ZZ= -28.4419 XY= -0.5530 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3576 YY= 1.2457 ZZ= -1.6033 XY= -0.5530 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8158 YYY= 4.3276 ZZZ= -0.0000 XYY= -1.0823 XXY= 2.3796 XXZ= -0.0000 XZZ= -0.4000 YZZ= -0.3913 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.2383 YYYY= -278.0991 ZZZZ= -50.0336 XXXY= -85.1314 XXXZ= -0.0000 YYYX= -82.0341 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -83.0453 XXZZ= -40.1253 YYZZ= -59.4475 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -27.3004 N-N= 1.327948174833D+02 E-N=-6.695030944230D+02 KE= 1.727095590314D+02 Symmetry A' KE= 1.635151900518D+02 Symmetry A" KE= 9.194368979650D+00 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 0.000018564 -0.000065539 0.000013816 2 1 -0.000281592 0.000012314 0.000219708 3 1 0.000129615 0.000012314 -0.000332815 4 1 0.000061165 0.000027826 0.000045521 5 7 0.000038149 0.000001718 0.000028392 6 6 -0.000091256 0.000090055 -0.000067916 7 6 0.000078771 -0.000040755 0.000058624 8 1 -0.000018831 0.000000626 -0.000014015 9 1 -0.000141245 0.000011846 0.000192043 10 1 0.000143408 0.000011846 -0.000190434 11 1 0.000134188 -0.000049260 -0.000127560 12 1 -0.000083665 -0.000049260 0.000165161 13 1 0.000012730 0.000036269 0.000009474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332815 RMS 0.000112197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315416 RMS 0.000096858 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00402 0.01211 0.01233 0.01255 0.04365 Eigenvalues --- 0.05569 0.05576 0.05608 0.07225 0.07542 Eigenvalues --- 0.09334 0.12808 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21872 Eigenvalues --- 0.22000 0.29653 0.32949 0.32949 0.33113 Eigenvalues --- 0.33113 0.34077 0.34077 0.34271 0.34274 Eigenvalues --- 0.40087 0.40558 0.46936 Eigenvectors required to have negative eigenvalues: D13 D14 D15 D19 D16 1 0.33333 0.33333 0.33333 0.33333 0.33333 D17 D20 D21 D18 D7 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=4.018146306D-03 Lambda=-2.97511546D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096491 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.14D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08853 0.00022 0.00000 0.00066 0.00049 2.08902 R2 2.08853 0.00022 0.00000 0.00066 0.00049 2.08902 R3 2.06871 -0.00001 0.00000 -0.00004 -0.00004 2.06866 R4 2.70802 -0.00007 0.00000 -0.00017 -0.00017 2.70785 R5 2.71436 0.00003 0.00000 0.00008 0.00008 2.71443 R6 1.89789 -0.00001 0.00000 -0.00002 -0.00002 1.89787 R7 2.88661 -0.00005 0.00000 -0.00016 -0.00016 2.88645 R8 2.09142 0.00017 0.00000 0.00052 0.00021 2.09162 R9 2.09142 0.00017 0.00000 0.00052 0.00021 2.09162 R10 2.06874 -0.00001 0.00000 -0.00002 -0.00003 2.06872 R11 2.07201 0.00019 0.00000 0.00057 0.00063 2.07264 R12 2.07201 0.00019 0.00000 0.00057 0.00063 2.07264 A1 1.86199 0.00032 0.00000 0.00276 0.00325 1.86524 A2 1.87480 -0.00005 0.00000 -0.00073 -0.00098 1.87382 A3 1.96643 -0.00016 0.00000 -0.00076 -0.00077 1.96567 A4 1.87480 -0.00005 0.00000 -0.00073 -0.00098 1.87382 A5 1.96643 -0.00016 0.00000 -0.00076 -0.00077 1.96567 A6 1.91470 0.00011 0.00000 0.00024 0.00024 1.91495 A7 2.11357 -0.00001 0.00000 -0.00004 -0.00004 2.11353 A8 2.09025 -0.00003 0.00000 -0.00021 -0.00021 2.09004 A9 2.07937 0.00004 0.00000 0.00025 0.00025 2.07962 A10 1.94238 0.00005 0.00000 0.00009 0.00009 1.94248 A11 1.93476 -0.00000 0.00000 0.00006 0.00036 1.93512 A12 1.93476 -0.00000 0.00000 0.00006 0.00036 1.93512 A13 1.90311 -0.00005 0.00000 -0.00046 -0.00031 1.90280 A14 1.90311 -0.00005 0.00000 -0.00046 -0.00031 1.90280 A15 1.84273 0.00006 0.00000 0.00072 -0.00021 1.84252 A16 1.93573 0.00005 0.00000 0.00004 0.00004 1.93577 A17 1.93445 -0.00009 0.00000 -0.00046 -0.00038 1.93408 A18 1.93445 -0.00009 0.00000 -0.00046 -0.00038 1.93408 A19 1.88562 -0.00000 0.00000 -0.00024 -0.00134 1.88428 A20 1.88562 -0.00000 0.00000 -0.00024 -0.00134 1.88428 A21 1.88610 0.00015 0.00000 0.00141 0.00342 1.88952 D1 -1.05393 -0.00009 0.00000 -0.00125 -0.00157 -1.05550 D2 2.08766 -0.00009 0.00000 -0.00125 -0.00157 2.08610 D3 1.05393 0.00009 0.00000 0.00125 0.00157 1.05550 D4 -2.08766 0.00009 0.00000 0.00125 0.00157 -2.08610 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02029 -0.00003 0.00000 -0.00048 -0.00009 -1.02038 D9 1.02029 0.00003 0.00000 0.00048 0.00009 1.02038 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12131 -0.00003 0.00000 -0.00048 -0.00009 2.12122 D12 -2.12131 0.00003 0.00000 0.00048 0.00009 -2.12122 D13 3.14159 0.00000 0.00000 -0.00167 0.00000 3.14159 D14 -1.04712 -0.00003 0.00000 -0.00225 -0.00190 -1.04902 D15 1.04712 0.00003 0.00000 -0.00109 0.00190 1.04902 D16 1.00195 0.00000 0.00000 -0.00149 -0.00030 1.00166 D17 3.09643 -0.00003 0.00000 -0.00207 -0.00220 3.09423 D18 -1.09252 0.00004 0.00000 -0.00091 0.00161 -1.09091 D19 -1.00195 -0.00000 0.00000 -0.00185 0.00030 -1.00166 D20 1.09252 -0.00004 0.00000 -0.00243 -0.00161 1.09091 D21 -3.09643 0.00003 0.00000 -0.00127 0.00220 -3.09423 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-7.800997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000161 -0.000093 0.000120 2 1 0 -0.001637 0.000013 1.105578 3 1 0 1.058565 0.000013 -0.318975 4 1 0 -0.439850 0.947272 -0.327351 5 7 0 -0.741990 -1.094368 -0.552215 6 6 0 -0.372702 -2.455024 -0.277378 7 6 0 -1.311538 -3.436585 -0.976092 8 1 0 -1.024523 -4.471187 -0.762486 9 1 0 -2.345152 -3.295528 -0.637420 10 1 0 -1.283870 -3.295528 -2.063425 11 1 0 0.665999 -2.655251 -0.603107 12 1 0 -0.386511 -2.655251 0.811112 13 1 0 -1.534270 -0.912006 -1.141858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105459 0.000000 3 H 1.105459 1.775775 0.000000 4 H 1.094690 1.772743 1.772743 0.000000 5 N 1.432935 2.119922 2.119922 2.076089 0.000000 6 C 2.498543 2.842087 2.842087 3.403324 1.436416 7 C 3.805657 4.226037 4.226037 4.516514 2.447455 8 H 4.649972 4.952534 4.952534 5.467255 3.395136 9 H 4.094734 4.403487 4.748398 4.661295 2.724425 10 H 4.094734 4.748398 4.403487 4.661295 2.724425 11 H 2.803050 3.227346 2.699123 3.778506 2.102708 12 H 2.803050 2.699123 3.227346 3.778506 2.102708 13 H 2.119005 2.869096 2.869096 2.306099 1.004312 6 7 8 9 10 6 C 0.000000 7 C 1.527441 0.000000 8 H 2.173733 1.094718 0.000000 9 H 2.174083 1.096793 1.772534 0.000000 10 H 2.174083 1.096793 1.772534 1.777585 0.000000 11 H 1.106838 2.158762 2.486140 3.078663 2.518824 12 H 1.106838 2.158762 2.486140 2.518824 3.078663 13 H 2.116003 2.539800 3.615458 2.567715 2.567715 11 12 13 11 H 0.000000 12 H 1.762893 0.000000 13 H 2.858381 2.858381 0.000000 Stoichiometry C3H9N Framework group CS[SG(C3H3N),X(H6)] Deg. of freedom 20 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 1.171597 1.498027 -0.000000 2 1 0 1.808812 1.331735 0.887888 3 1 0 1.808812 1.331735 -0.887888 4 1 0 0.880264 2.553239 -0.000000 5 7 0 -0.000000 0.673005 -0.000000 6 6 0 0.101610 -0.759813 -0.000000 7 6 0 -1.278729 -1.413832 0.000000 8 1 0 -1.193968 -2.505263 0.000000 9 1 0 -1.849727 -1.118935 0.888793 10 1 0 -1.849727 -1.118935 -0.888793 11 1 0 0.669083 -1.114944 -0.881446 12 1 0 0.669083 -1.114944 0.881446 13 1 0 -0.909496 1.098986 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7606290 3.8529212 3.5955137 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7913496508 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 78 RedAO= T EigKep= 5.13D-03 NBF= 56 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 56 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/418504/Gau-31609.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000060 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=7226089. 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) = -174.470667712 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0102 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 0.000007001 -0.000000799 0.000005211 2 1 0.000026955 0.000005541 0.000020658 3 1 0.000027527 0.000005541 0.000019889 4 1 -0.000014650 0.000029830 -0.000010903 5 7 -0.000013176 -0.000076101 -0.000009806 6 6 -0.000012716 0.000036494 -0.000009463 7 6 0.000051345 -0.000179705 0.000038213 8 1 0.000066256 -0.000018769 0.000049310 9 1 0.000015585 0.000088212 -0.000159881 10 1 -0.000148676 0.000088212 0.000060830 11 1 0.000087724 0.000019809 -0.000115212 12 1 -0.000085177 0.000019809 0.000117108 13 1 -0.000007998 -0.000018075 -0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179705 RMS 0.000065084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125208 RMS 0.000046066 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00402 0.01211 0.01233 0.01255 0.04365 Eigenvalues --- 0.04908 0.05569 0.05613 0.06921 0.07542 Eigenvalues --- 0.09382 0.12808 0.15675 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16193 0.21872 Eigenvalues --- 0.21995 0.29654 0.32935 0.32949 0.33113 Eigenvalues --- 0.33174 0.34077 0.34156 0.34247 0.34273 Eigenvalues --- 0.40030 0.40516 0.46936 Eigenvectors required to have negative eigenvalues: D21 D15 D18 D19 D13 1 0.33333 0.33333 0.33333 0.33333 0.33333 D16 D20 D14 D17 A21 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=4.018146306D-03 Lambda=-1.11407564D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071387 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.30D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08902 0.00002 0.00000 0.00011 -0.00004 2.08898 R2 2.08902 0.00002 0.00000 0.00011 -0.00004 2.08898 R3 2.06866 0.00003 0.00000 0.00006 0.00006 2.06872 R4 2.70785 0.00007 0.00000 0.00010 0.00010 2.70795 R5 2.71443 -0.00006 0.00000 -0.00009 -0.00009 2.71434 R6 1.89787 0.00001 0.00000 0.00001 0.00001 1.89788 R7 2.88645 0.00003 0.00000 0.00006 0.00006 2.88650 R8 2.09162 0.00011 0.00000 0.00033 0.00007 2.09169 R9 2.09162 0.00011 0.00000 0.00033 0.00007 2.09169 R10 2.06872 0.00004 0.00000 0.00008 0.00007 2.06879 R11 2.07264 -0.00005 0.00000 -0.00011 -0.00007 2.07257 R12 2.07264 -0.00005 0.00000 -0.00011 -0.00007 2.07257 A1 1.86524 -0.00003 0.00000 -0.00038 0.00003 1.86528 A2 1.87382 -0.00000 0.00000 0.00012 -0.00009 1.87373 A3 1.96567 0.00002 0.00000 0.00007 0.00006 1.96573 A4 1.87382 -0.00000 0.00000 0.00012 -0.00009 1.87373 A5 1.96567 0.00002 0.00000 0.00007 0.00006 1.96573 A6 1.91495 -0.00000 0.00000 0.00001 0.00001 1.91496 A7 2.11353 -0.00001 0.00000 -0.00004 -0.00004 2.11349 A8 2.09004 0.00003 0.00000 0.00009 0.00009 2.09012 A9 2.07962 -0.00001 0.00000 -0.00005 -0.00005 2.07957 A10 1.94248 0.00003 0.00000 -0.00003 -0.00003 1.94245 A11 1.93512 -0.00003 0.00000 -0.00033 -0.00008 1.93503 A12 1.93512 -0.00003 0.00000 -0.00033 -0.00008 1.93503 A13 1.90280 -0.00001 0.00000 -0.00009 0.00003 1.90284 A14 1.90280 -0.00001 0.00000 -0.00009 0.00003 1.90284 A15 1.84252 0.00006 0.00000 0.00092 0.00014 1.84266 A16 1.93577 -0.00007 0.00000 0.00001 0.00001 1.93577 A17 1.93408 0.00003 0.00000 -0.00007 0.00000 1.93408 A18 1.93408 0.00003 0.00000 -0.00007 0.00000 1.93408 A19 1.88428 0.00007 0.00000 0.00098 0.00006 1.88434 A20 1.88428 0.00007 0.00000 0.00098 0.00006 1.88434 A21 1.88952 -0.00013 0.00000 -0.00183 -0.00014 1.88938 D1 -1.05550 0.00001 0.00000 0.00020 -0.00007 -1.05556 D2 2.08610 0.00001 0.00000 0.00020 -0.00007 2.08603 D3 1.05550 -0.00001 0.00000 -0.00020 0.00007 1.05556 D4 -2.08610 -0.00001 0.00000 -0.00020 0.00007 -2.08603 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02038 -0.00002 0.00000 -0.00036 -0.00003 -1.02041 D9 1.02038 0.00002 0.00000 0.00036 0.00003 1.02041 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.12122 -0.00002 0.00000 -0.00036 -0.00003 2.12118 D12 -2.12122 0.00002 0.00000 0.00036 0.00003 -2.12118 D13 3.14159 -0.00000 0.00000 -0.00140 0.00000 3.14159 D14 -1.04902 0.00006 0.00000 -0.00020 0.00009 -1.04893 D15 1.04902 -0.00006 0.00000 -0.00259 -0.00009 1.04893 D16 1.00166 0.00003 0.00000 -0.00090 0.00010 1.00176 D17 3.09423 0.00009 0.00000 0.00029 0.00019 3.09442 D18 -1.09091 -0.00003 0.00000 -0.00209 0.00001 -1.09090 D19 -1.00166 -0.00003 0.00000 -0.00190 -0.00010 -1.00176 D20 1.09091 0.00003 0.00000 -0.00070 -0.00001 1.09090 D21 -3.09423 -0.00009 0.00000 -0.00309 -0.00019 -3.09442 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.139730D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1055 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4329 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.4364 -DE/DX = -0.0001 ! ! R6 R(5,13) 1.0043 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R8 R(6,11) 1.1068 -DE/DX = 0.0001 ! ! R9 R(6,12) 1.1068 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0968 -DE/DX = -0.0001 ! ! R12 R(7,10) 1.0968 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 106.8706 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.6243 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3621 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.6243 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7184 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.0963 -DE/DX = 0.0 ! ! A8 A(1,5,13) 119.7503 -DE/DX = 0.0 ! ! A9 A(6,5,13) 119.1534 -DE/DX = 0.0 ! ! A10 A(5,6,7) 111.2956 -DE/DX = 0.0 ! ! A11 A(5,6,11) 110.8741 -DE/DX = 0.0 ! ! A12 A(5,6,12) 110.8741 -DE/DX = 0.0 ! ! A13 A(7,6,11) 109.0225 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.0225 -DE/DX = 0.0 ! ! A15 A(11,6,12) 105.5686 -DE/DX = 0.0001 ! ! A16 A(6,7,8) 110.9113 -DE/DX = -0.0001 ! ! A17 A(6,7,9) 110.8145 -DE/DX = 0.0 ! ! A18 A(6,7,10) 110.8145 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.9613 -DE/DX = 0.0001 ! ! A20 A(8,7,10) 107.9613 -DE/DX = 0.0001 ! ! A21 A(9,7,10) 108.2615 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) -60.4755 -DE/DX = 0.0 ! ! D2 D(2,1,5,13) 119.5245 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 60.4755 -DE/DX = 0.0 ! ! D4 D(3,1,5,13) -119.5245 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,5,13) 0.0 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(1,5,6,11) -58.4632 -DE/DX = 0.0 ! ! D9 D(1,5,6,12) 58.4632 -DE/DX = 0.0 ! ! D10 D(13,5,6,7) 0.0 -DE/DX = 0.0 ! ! D11 D(13,5,6,11) 121.5368 -DE/DX = 0.0 ! ! D12 D(13,5,6,12) -121.5368 -DE/DX = 0.0 ! ! D13 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,9) -60.1045 -DE/DX = 0.0001 ! ! D15 D(5,6,7,10) 60.1045 -DE/DX = -0.0001 ! ! D16 D(11,6,7,8) 57.3907 -DE/DX = 0.0 ! ! D17 D(11,6,7,9) 177.2862 -DE/DX = 0.0001 ! ! D18 D(11,6,7,10) -62.5047 -DE/DX = 0.0 ! ! D19 D(12,6,7,8) -57.3907 -DE/DX = 0.0 ! ! D20 D(12,6,7,9) 62.5047 -DE/DX = 0.0 ! ! D21 D(12,6,7,10) -177.2862 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000161 -0.000093 0.000120 2 1 0 -0.001637 0.000013 1.105578 3 1 0 1.058565 0.000013 -0.318975 4 1 0 -0.439850 0.947272 -0.327351 5 7 0 -0.741990 -1.094368 -0.552215 6 6 0 -0.372702 -2.455024 -0.277378 7 6 0 -1.311538 -3.436585 -0.976092 8 1 0 -1.024523 -4.471187 -0.762486 9 1 0 -2.345152 -3.295528 -0.637420 10 1 0 -1.283870 -3.295528 -2.063425 11 1 0 0.665999 -2.655251 -0.603107 12 1 0 -0.386511 -2.655251 0.811112 13 1 0 -1.534270 -0.912006 -1.141858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105459 0.000000 3 H 1.105459 1.775775 0.000000 4 H 1.094690 1.772743 1.772743 0.000000 5 N 1.432935 2.119922 2.119922 2.076089 0.000000 6 C 2.498543 2.842087 2.842087 3.403324 1.436416 7 C 3.805657 4.226037 4.226037 4.516514 2.447455 8 H 4.649972 4.952534 4.952534 5.467255 3.395136 9 H 4.094734 4.403487 4.748398 4.661295 2.724425 10 H 4.094734 4.748398 4.403487 4.661295 2.724425 11 H 2.803050 3.227346 2.699123 3.778506 2.102708 12 H 2.803050 2.699123 3.227346 3.778506 2.102708 13 H 2.119005 2.869096 2.869096 2.306099 1.004312 6 7 8 9 10 6 C 0.000000 7 C 1.527441 0.000000 8 H 2.173733 1.094718 0.000000 9 H 2.174083 1.096793 1.772534 0.000000 10 H 2.174083 1.096793 1.772534 1.777585 0.000000 11 H 1.106838 2.158762 2.486140 3.078663 2.518824 12 H 1.106838 2.158762 2.486140 2.518824 3.078663 13 H 2.116003 2.539800 3.615458 2.567715 2.567715 11 12 13 11 H 0.000000 12 H 1.762893 0.000000 13 H 2.858381 2.858381 0.000000 Stoichiometry C3H9N Framework group CS[SG(C3H3N),X(H6)] Deg. of freedom 20 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 1.171597 1.498027 -0.000000 2 1 0 1.808812 1.331735 0.887888 3 1 0 1.808812 1.331735 -0.887888 4 1 0 0.880264 2.553239 0.000000 5 7 0 -0.000000 0.673005 0.000000 6 6 0 0.101610 -0.759813 -0.000000 7 6 0 -1.278729 -1.413832 0.000000 8 1 0 -1.193968 -2.505263 -0.000000 9 1 0 -1.849727 -1.118935 0.888793 10 1 0 -1.849727 -1.118935 -0.888793 11 1 0 0.669083 -1.114944 -0.881446 12 1 0 0.669083 -1.114944 0.881446 13 1 0 -0.909496 1.098986 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7606290 3.8529212 3.5955137 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29927 -10.20160 -10.19630 -10.17444 -0.88579 Alpha occ. eigenvalues -- -0.74196 -0.65185 -0.60181 -0.46908 -0.45099 Alpha occ. eigenvalues -- -0.44982 -0.40052 -0.38138 -0.35597 -0.34942 Alpha occ. eigenvalues -- -0.34257 -0.18679 Alpha virt. eigenvalues -- 0.09726 0.11512 0.12400 0.15824 0.15899 Alpha virt. eigenvalues -- 0.17975 0.19013 0.19055 0.20466 0.23538 Alpha virt. eigenvalues -- 0.26369 0.28349 0.49718 0.52241 0.55979 Alpha virt. eigenvalues -- 0.57891 0.59890 0.60726 0.64865 0.70406 Alpha virt. eigenvalues -- 0.77361 0.81671 0.83373 0.86904 0.88852 Alpha virt. eigenvalues -- 0.88883 0.89846 0.92548 0.93485 0.94535 Alpha virt. eigenvalues -- 0.96767 0.98620 1.00589 1.08830 1.28325 Alpha virt. eigenvalues -- 1.36707 1.43024 1.47920 1.58635 1.65148 Alpha virt. eigenvalues -- 1.89063 1.91974 1.92297 1.98345 2.08112 Alpha virt. eigenvalues -- 2.08118 2.10762 2.15844 2.18804 2.24026 Alpha virt. eigenvalues -- 2.31484 2.34566 2.48604 2.51057 2.61179 Alpha virt. eigenvalues -- 2.78134 2.84227 3.88941 4.18729 4.26587 Alpha virt. eigenvalues -- 4.44822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876255 0.375691 0.375691 0.376427 0.348109 -0.045248 2 H 0.375691 0.642173 -0.063019 -0.031394 -0.058386 -0.003172 3 H 0.375691 -0.063019 0.642173 -0.031394 -0.058386 -0.003172 4 H 0.376427 -0.031394 -0.031394 0.576859 -0.027882 0.004475 5 N 0.348109 -0.058386 -0.058386 -0.027882 6.843883 0.359465 6 C -0.045248 -0.003172 -0.003172 0.004475 0.359465 4.760233 7 C 0.004296 0.000084 0.000084 -0.000256 -0.045644 0.379191 8 H -0.000153 0.000003 0.000003 0.000003 0.003484 -0.026588 9 H 0.000069 -0.000069 0.000030 0.000002 -0.000281 -0.033676 10 H 0.000069 0.000030 -0.000069 0.000002 -0.000281 -0.033676 11 H -0.001838 -0.002941 0.010069 -0.000053 -0.064360 0.373117 12 H -0.001838 0.010069 -0.002941 -0.000053 -0.064360 0.373117 13 H -0.037540 0.003296 0.003296 -0.006038 0.338267 -0.042930 7 8 9 10 11 12 1 C 0.004296 -0.000153 0.000069 0.000069 -0.001838 -0.001838 2 H 0.000084 0.000003 -0.000069 0.000030 -0.002941 0.010069 3 H 0.000084 0.000003 0.000030 -0.000069 0.010069 -0.002941 4 H -0.000256 0.000003 0.000002 0.000002 -0.000053 -0.000053 5 N -0.045644 0.003484 -0.000281 -0.000281 -0.064360 -0.064360 6 C 0.379191 -0.026588 -0.033676 -0.033676 0.373117 0.373117 7 C 5.086176 0.372570 0.373047 0.373047 -0.033912 -0.033912 8 H 0.372570 0.562758 -0.028718 -0.028718 -0.001902 -0.001902 9 H 0.373047 -0.028718 0.578852 -0.036562 0.006348 -0.008567 10 H 0.373047 -0.028718 -0.036562 0.578852 -0.008567 0.006348 11 H -0.033912 -0.001902 0.006348 -0.008567 0.676282 -0.071834 12 H -0.033912 -0.001902 -0.008567 0.006348 -0.071834 0.676282 13 H -0.003646 0.000000 0.002505 0.002505 0.003756 0.003756 13 1 C -0.037540 2 H 0.003296 3 H 0.003296 4 H -0.006038 5 N 0.338267 6 C -0.042930 7 C -0.003646 8 H 0.000000 9 H 0.002505 10 H 0.002505 11 H 0.003756 12 H 0.003756 13 H 0.426338 Mulliken charges: 1 1 C -0.269988 2 H 0.127635 3 H 0.127635 4 H 0.139301 5 N -0.573629 6 C -0.061135 7 C -0.471125 8 H 0.149160 9 H 0.147019 10 H 0.147019 11 H 0.115835 12 H 0.115835 13 H 0.306437 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124583 5 N -0.267192 6 C 0.170535 7 C -0.027926 Electronic spatial extent (au): = 398.2625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5358 Y= 0.2096 Z= 0.0000 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4939 YY= -25.5916 ZZ= -28.4320 XY= -0.5496 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3452 YY= 1.2476 ZZ= -1.5928 XY= -0.5496 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8164 YYY= 4.3350 ZZZ= 0.0000 XYY= -1.0835 XXY= 2.3750 XXZ= 0.0000 XZZ= -0.4015 YZZ= -0.3909 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.2831 YYYY= -278.1942 ZZZZ= -50.0557 XXXY= -85.1560 XXXZ= 0.0000 YYYX= -82.0270 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.0329 XXZZ= -40.0962 YYZZ= -59.4400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.2744 N-N= 1.327913496508D+02 E-N=-6.694955369395D+02 KE= 1.727081803336D+02 Symmetry A' KE= 1.635150767476D+02 Symmetry A" KE= 9.193103586040D+00 B after Tr= -0.000025 0.000009 -0.000018 Rot= 1.000000 -0.000014 0.000000 0.000018 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,1,D8,0 H,6,B11,5,A10,1,D9,0 H,5,B12,6,A11,7,D10,0 Variables: B1=1.10545919 B2=1.10545919 B3=1.0946899 B4=1.43293498 B5=1.43641639 B6=1.52744102 B7=1.09471833 B8=1.09679281 B9=1.09679281 B10=1.10683826 B11=1.10683826 B12=1.00431186 A1=106.87056192 A2=107.3620694 A3=112.62431284 A4=121.09629165 A5=111.29564693 A6=110.91130879 A7=110.81453503 A8=110.81453503 A9=110.87405005 A10=110.87405005 A11=119.1534172 D1=-114.93129421 D2=124.18641991 D3=-60.47545269 D4=180. D5=180. D6=-60.10451993 D7=60.10451993 D8=-58.46320562 D9=58.46320562 D10=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\03-Oct-2019\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C3H9N ethylmethylamine TS Cs\\0,1\C,0.0001614767,-0.0000925057,0 .0001201766\H,-0.0016365981,0.0000126981,1.1055778955\H,1.058565227,0. 000012698,-0.3189746411\H,-0.4398495754,0.9472715218,-0.3273514388\N,- 0.7419902236,-1.0943681948,-0.5522150774\C,-0.3727021026,-2.4550235027 ,-0.2773779409\C,-1.3115376687,-3.4365846234,-0.9760922073\H,-1.024522 8138,-4.4711874236,-0.7624857132\H,-2.345152059,-3.2955278213,-0.63742 01983\H,-1.2838696416,-3.2955278213,-2.0634246854\H,0.6659994255,-2.65 52507443,-0.6031065557\H,-0.386511132,-2.6552507443,0.8111115196\H,-1. 5342704472,-0.9120062188,-1.1418577318\\Version=ES64L-G16RevC.01\State =1-A'\HF=-174.4706677\RMSD=4.228e-09\RMSF=6.508e-05\Dipole=-0.1803213, 0.0265271,-0.1342014\Quadrupole=-0.1007937,0.6849193,-0.5841256,-0.417 5179,0.8063236,-0.3107314\PG=CS [SG(C3H3N1),X(H6)]\\@ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 3 19:42:57 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/418504/Gau-31609.chk" ---------------------------- C3H9N ethylmethylamine TS Cs ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001614767,-0.0000925057,0.0001201766 H,0,-0.0016365981,0.0000126981,1.1055778955 H,0,1.058565227,0.000012698,-0.3189746411 H,0,-0.4398495754,0.9472715218,-0.3273514388 N,0,-0.7419902236,-1.0943681948,-0.5522150774 C,0,-0.3727021026,-2.4550235027,-0.2773779409 C,0,-1.3115376687,-3.4365846234,-0.9760922073 H,0,-1.0245228138,-4.4711874236,-0.7624857132 H,0,-2.345152059,-3.2955278213,-0.6374201983 H,0,-1.2838696416,-3.2955278213,-2.0634246854 H,0,0.6659994255,-2.6552507443,-0.6031065557 H,0,-0.386511132,-2.6552507443,0.8111115196 H,0,-1.5342704472,-0.9120062188,-1.1418577318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1055 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4329 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4364 calculate D2E/DX2 analytically ! ! R6 R(5,13) 1.0043 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5274 calculate D2E/DX2 analytically ! ! R8 R(6,11) 1.1068 calculate D2E/DX2 analytically ! ! R9 R(6,12) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.8706 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3621 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.6243 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.3621 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.6243 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7184 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.0963 calculate D2E/DX2 analytically ! ! A8 A(1,5,13) 119.7503 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 119.1534 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 111.2956 calculate D2E/DX2 analytically ! ! A11 A(5,6,11) 110.8741 calculate D2E/DX2 analytically ! ! A12 A(5,6,12) 110.8741 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 109.0225 calculate D2E/DX2 analytically ! ! A14 A(7,6,12) 109.0225 calculate D2E/DX2 analytically ! ! A15 A(11,6,12) 105.5686 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 110.9113 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 110.8145 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 110.8145 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 107.9613 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 107.9613 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.2615 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.4755 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,13) 119.5245 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 60.4755 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,13) -119.5245 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,13) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,11) -58.4632 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,12) 58.4632 calculate D2E/DX2 analytically ! ! D10 D(13,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(13,5,6,11) 121.5368 calculate D2E/DX2 analytically ! ! D12 D(13,5,6,12) -121.5368 calculate D2E/DX2 analytically ! ! D13 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,6,7,9) -60.1045 calculate D2E/DX2 analytically ! ! D15 D(5,6,7,10) 60.1045 calculate D2E/DX2 analytically ! ! D16 D(11,6,7,8) 57.3907 calculate D2E/DX2 analytically ! ! D17 D(11,6,7,9) 177.2862 calculate D2E/DX2 analytically ! ! D18 D(11,6,7,10) -62.5047 calculate D2E/DX2 analytically ! ! D19 D(12,6,7,8) -57.3907 calculate D2E/DX2 analytically ! ! D20 D(12,6,7,9) 62.5047 calculate D2E/DX2 analytically ! ! D21 D(12,6,7,10) -177.2862 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000161 -0.000093 0.000120 2 1 0 -0.001637 0.000013 1.105578 3 1 0 1.058565 0.000013 -0.318975 4 1 0 -0.439850 0.947272 -0.327351 5 7 0 -0.741990 -1.094368 -0.552215 6 6 0 -0.372702 -2.455024 -0.277378 7 6 0 -1.311538 -3.436585 -0.976092 8 1 0 -1.024523 -4.471187 -0.762486 9 1 0 -2.345152 -3.295528 -0.637420 10 1 0 -1.283870 -3.295528 -2.063425 11 1 0 0.665999 -2.655251 -0.603107 12 1 0 -0.386511 -2.655251 0.811112 13 1 0 -1.534270 -0.912006 -1.141858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105459 0.000000 3 H 1.105459 1.775775 0.000000 4 H 1.094690 1.772743 1.772743 0.000000 5 N 1.432935 2.119922 2.119922 2.076089 0.000000 6 C 2.498543 2.842087 2.842087 3.403324 1.436416 7 C 3.805657 4.226037 4.226037 4.516514 2.447455 8 H 4.649972 4.952534 4.952534 5.467255 3.395136 9 H 4.094734 4.403487 4.748398 4.661295 2.724425 10 H 4.094734 4.748398 4.403487 4.661295 2.724425 11 H 2.803050 3.227346 2.699123 3.778506 2.102708 12 H 2.803050 2.699123 3.227346 3.778506 2.102708 13 H 2.119005 2.869096 2.869096 2.306099 1.004312 6 7 8 9 10 6 C 0.000000 7 C 1.527441 0.000000 8 H 2.173733 1.094718 0.000000 9 H 2.174083 1.096793 1.772534 0.000000 10 H 2.174083 1.096793 1.772534 1.777585 0.000000 11 H 1.106838 2.158762 2.486140 3.078663 2.518824 12 H 1.106838 2.158762 2.486140 2.518824 3.078663 13 H 2.116003 2.539800 3.615458 2.567715 2.567715 11 12 13 11 H 0.000000 12 H 1.762893 0.000000 13 H 2.858381 2.858381 0.000000 Stoichiometry C3H9N Framework group CS[SG(C3H3N),X(H6)] Deg. of freedom 20 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 1.171597 1.498027 0.000000 2 1 0 1.808812 1.331735 0.887888 3 1 0 1.808812 1.331735 -0.887888 4 1 0 0.880264 2.553239 -0.000000 5 7 0 -0.000000 0.673005 -0.000000 6 6 0 0.101610 -0.759813 0.000000 7 6 0 -1.278729 -1.413832 -0.000000 8 1 0 -1.193968 -2.505263 0.000000 9 1 0 -1.849727 -1.118935 0.888793 10 1 0 -1.849727 -1.118935 -0.888793 11 1 0 0.669083 -1.114944 -0.881446 12 1 0 0.669083 -1.114944 0.881446 13 1 0 -0.909496 1.098986 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7606290 3.8529212 3.5955137 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7913496508 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+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= 78 RedAO= T EigKep= 5.13D-03 NBF= 56 22 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 56 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/418504/Gau-31609.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=7226089. 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) = -174.470667712 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7231479. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 3.14D-15 3.03D-09 XBig12= 2.37D+01 1.61D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.14D-15 3.03D-09 XBig12= 5.12D-01 2.18D-01. 33 vectors produced by pass 2 Test12= 3.14D-15 3.03D-09 XBig12= 2.30D-03 1.33D-02. 33 vectors produced by pass 3 Test12= 3.14D-15 3.03D-09 XBig12= 2.03D-06 2.90D-04. 33 vectors produced by pass 4 Test12= 3.14D-15 3.03D-09 XBig12= 1.36D-09 1.28D-05. 12 vectors produced by pass 5 Test12= 3.14D-15 3.03D-09 XBig12= 6.76D-13 1.68D-07. 2 vectors produced by pass 6 Test12= 3.14D-15 3.03D-09 XBig12= 2.99D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 179 with 33 vectors. Isotropic polarizability for W= 0.000000 40.74 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29927 -10.20160 -10.19630 -10.17444 -0.88579 Alpha occ. eigenvalues -- -0.74196 -0.65185 -0.60181 -0.46908 -0.45099 Alpha occ. eigenvalues -- -0.44982 -0.40052 -0.38138 -0.35597 -0.34942 Alpha occ. eigenvalues -- -0.34257 -0.18679 Alpha virt. eigenvalues -- 0.09726 0.11512 0.12400 0.15824 0.15899 Alpha virt. eigenvalues -- 0.17975 0.19013 0.19055 0.20466 0.23538 Alpha virt. eigenvalues -- 0.26369 0.28349 0.49718 0.52241 0.55979 Alpha virt. eigenvalues -- 0.57891 0.59890 0.60726 0.64865 0.70406 Alpha virt. eigenvalues -- 0.77361 0.81671 0.83373 0.86904 0.88852 Alpha virt. eigenvalues -- 0.88883 0.89846 0.92548 0.93485 0.94535 Alpha virt. eigenvalues -- 0.96767 0.98620 1.00589 1.08830 1.28325 Alpha virt. eigenvalues -- 1.36707 1.43024 1.47920 1.58635 1.65148 Alpha virt. eigenvalues -- 1.89063 1.91974 1.92297 1.98345 2.08112 Alpha virt. eigenvalues -- 2.08118 2.10762 2.15844 2.18804 2.24026 Alpha virt. eigenvalues -- 2.31484 2.34566 2.48604 2.51057 2.61179 Alpha virt. eigenvalues -- 2.78134 2.84227 3.88941 4.18729 4.26587 Alpha virt. eigenvalues -- 4.44822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876255 0.375691 0.375691 0.376427 0.348109 -0.045248 2 H 0.375691 0.642173 -0.063019 -0.031394 -0.058386 -0.003172 3 H 0.375691 -0.063019 0.642173 -0.031394 -0.058386 -0.003172 4 H 0.376427 -0.031394 -0.031394 0.576859 -0.027882 0.004475 5 N 0.348109 -0.058386 -0.058386 -0.027882 6.843884 0.359465 6 C -0.045248 -0.003172 -0.003172 0.004475 0.359465 4.760233 7 C 0.004296 0.000084 0.000084 -0.000256 -0.045644 0.379191 8 H -0.000153 0.000003 0.000003 0.000003 0.003484 -0.026588 9 H 0.000069 -0.000069 0.000030 0.000002 -0.000281 -0.033676 10 H 0.000069 0.000030 -0.000069 0.000002 -0.000281 -0.033676 11 H -0.001838 -0.002941 0.010069 -0.000053 -0.064360 0.373117 12 H -0.001838 0.010069 -0.002941 -0.000053 -0.064360 0.373117 13 H -0.037540 0.003296 0.003296 -0.006038 0.338267 -0.042930 7 8 9 10 11 12 1 C 0.004296 -0.000153 0.000069 0.000069 -0.001838 -0.001838 2 H 0.000084 0.000003 -0.000069 0.000030 -0.002941 0.010069 3 H 0.000084 0.000003 0.000030 -0.000069 0.010069 -0.002941 4 H -0.000256 0.000003 0.000002 0.000002 -0.000053 -0.000053 5 N -0.045644 0.003484 -0.000281 -0.000281 -0.064360 -0.064360 6 C 0.379191 -0.026588 -0.033676 -0.033676 0.373117 0.373117 7 C 5.086176 0.372570 0.373047 0.373047 -0.033912 -0.033912 8 H 0.372570 0.562758 -0.028718 -0.028718 -0.001902 -0.001902 9 H 0.373047 -0.028718 0.578853 -0.036562 0.006348 -0.008567 10 H 0.373047 -0.028718 -0.036562 0.578853 -0.008567 0.006348 11 H -0.033912 -0.001902 0.006348 -0.008567 0.676282 -0.071834 12 H -0.033912 -0.001902 -0.008567 0.006348 -0.071834 0.676282 13 H -0.003646 0.000000 0.002505 0.002505 0.003756 0.003756 13 1 C -0.037540 2 H 0.003296 3 H 0.003296 4 H -0.006038 5 N 0.338267 6 C -0.042930 7 C -0.003646 8 H 0.000000 9 H 0.002505 10 H 0.002505 11 H 0.003756 12 H 0.003756 13 H 0.426338 Mulliken charges: 1 1 C -0.269988 2 H 0.127635 3 H 0.127635 4 H 0.139302 5 N -0.573630 6 C -0.061135 7 C -0.471125 8 H 0.149160 9 H 0.147019 10 H 0.147019 11 H 0.115835 12 H 0.115835 13 H 0.306437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124583 5 N -0.267192 6 C 0.170536 7 C -0.027926 APT charges: 1 1 C 0.484801 2 H -0.098245 3 H -0.098245 4 H -0.031226 5 N -0.654336 6 C 0.501677 7 C 0.079559 8 H -0.023183 9 H -0.026504 10 H -0.026504 11 H -0.119138 12 H -0.119138 13 H 0.130481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.257085 5 N -0.523854 6 C 0.263401 7 C 0.003369 Electronic spatial extent (au): = 398.2625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5358 Y= 0.2096 Z= -0.0000 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4939 YY= -25.5916 ZZ= -28.4320 XY= -0.5496 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3452 YY= 1.2476 ZZ= -1.5928 XY= -0.5496 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8163 YYY= 4.3350 ZZZ= 0.0000 XYY= -1.0835 XXY= 2.3750 XXZ= -0.0000 XZZ= -0.4015 YZZ= -0.3909 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.2831 YYYY= -278.1942 ZZZZ= -50.0557 XXXY= -85.1560 XXXZ= -0.0000 YYYX= -82.0270 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.0329 XXZZ= -40.0962 YYZZ= -59.4400 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -27.2744 N-N= 1.327913496508D+02 E-N=-6.694955399003D+02 KE= 1.727081814339D+02 Symmetry A' KE= 1.635150774560D+02 Symmetry A" KE= 9.193103977935D+00 Exact polarizability: 42.169 3.727 44.721 0.000 0.000 35.315 Approx polarizability: 52.725 -0.468 53.564 -0.000 -0.000 47.358 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 --- -647.5102 -11.7857 -7.6040 -0.0011 -0.0006 0.0008 Low frequencies --- 4.1811 71.6296 163.9609 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5932090 2.3215783 9.7094190 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 -- -647.5102 71.6281 163.9607 Red. masses -- 1.2879 2.3144 1.0657 Frc consts -- 0.3182 0.0070 0.0169 IR Inten -- 76.9213 0.3147 2.1829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.00 0.00 -0.17 -0.00 0.00 0.01 2 1 -0.01 0.03 0.06 0.25 0.06 -0.33 0.18 -0.43 -0.21 3 1 0.01 -0.03 0.06 -0.25 -0.06 -0.33 -0.18 0.43 -0.21 4 1 -0.00 0.00 -0.02 -0.00 0.00 -0.15 -0.00 0.00 0.59 5 7 0.00 -0.00 -0.14 0.00 -0.00 0.20 0.00 -0.00 -0.06 6 6 0.00 -0.00 0.03 0.00 -0.00 0.14 0.00 -0.00 0.03 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.00 0.00 0.01 8 1 0.00 0.00 0.01 -0.00 0.00 -0.15 -0.00 0.00 0.18 9 1 -0.02 -0.01 -0.01 -0.18 -0.02 -0.26 -0.08 0.13 -0.09 10 1 0.02 0.01 -0.01 0.18 0.02 -0.26 0.08 -0.13 -0.09 11 1 0.02 0.01 0.06 0.14 0.09 0.20 0.04 -0.07 0.09 12 1 -0.02 -0.01 0.06 -0.14 -0.09 0.20 -0.04 0.07 0.09 13 1 -0.00 -0.00 0.98 0.00 -0.00 0.40 0.00 -0.00 -0.08 4 5 6 A" A' A' Frequencies -- 266.3920 269.8940 451.1851 Red. masses -- 1.1204 2.2931 2.7433 Frc consts -- 0.0468 0.0984 0.3290 IR Inten -- 0.1668 0.0707 0.1601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.09 -0.13 -0.00 0.12 0.19 0.00 2 1 -0.01 0.09 0.04 0.04 -0.32 -0.00 0.15 0.34 0.00 3 1 0.01 -0.09 0.04 0.04 -0.32 0.00 0.15 0.34 -0.00 4 1 0.00 -0.00 -0.10 0.40 -0.04 0.00 -0.10 0.14 -0.00 5 7 -0.00 0.00 0.05 -0.10 0.15 -0.00 0.16 0.04 0.00 6 6 -0.00 0.00 -0.08 -0.09 0.15 0.00 -0.14 -0.04 -0.00 7 6 0.00 -0.00 0.00 0.06 -0.14 -0.00 -0.14 -0.19 -0.00 8 1 0.00 -0.00 0.58 0.37 -0.12 -0.00 0.14 -0.17 0.00 9 1 -0.12 0.45 -0.22 -0.03 -0.31 0.00 -0.22 -0.35 0.00 10 1 0.12 -0.45 -0.22 -0.03 -0.31 -0.00 -0.22 -0.35 -0.00 11 1 -0.08 0.06 -0.16 -0.03 0.22 0.01 -0.19 -0.13 0.01 12 1 0.08 -0.06 -0.16 -0.03 0.22 -0.01 -0.19 -0.13 -0.01 13 1 -0.00 0.00 0.14 -0.05 0.26 -0.00 0.19 0.12 0.00 7 8 9 A" A' A' Frequencies -- 826.3112 890.2728 1043.6945 Red. masses -- 1.0783 1.8350 2.7403 Frc consts -- 0.4338 0.8569 1.7587 IR Inten -- 0.2915 4.4817 12.5510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.06 -0.09 -0.00 0.09 0.13 -0.00 2 1 0.03 0.02 -0.01 -0.02 0.10 0.01 0.05 -0.06 -0.02 3 1 -0.03 -0.02 -0.01 -0.02 0.10 -0.01 0.05 -0.06 0.02 4 1 -0.00 -0.00 -0.01 -0.35 -0.17 -0.00 0.40 0.22 0.00 5 7 0.00 -0.00 0.02 0.09 -0.09 0.00 -0.12 0.00 0.00 6 6 -0.00 0.00 -0.06 -0.11 0.09 0.00 -0.19 -0.19 -0.00 7 6 0.00 0.00 -0.05 0.07 0.14 0.00 0.20 0.07 0.00 8 1 0.00 0.00 0.19 0.71 0.19 -0.00 0.22 0.08 0.00 9 1 0.42 0.14 0.18 -0.06 -0.23 0.03 0.26 0.13 0.01 10 1 -0.42 -0.14 0.18 -0.06 -0.23 -0.03 0.26 0.13 -0.01 11 1 0.45 0.04 0.22 -0.19 -0.07 0.00 -0.30 -0.32 -0.01 12 1 -0.45 -0.04 0.22 -0.19 -0.07 -0.00 -0.30 -0.32 0.01 13 1 0.00 0.00 0.03 0.12 -0.04 -0.00 -0.14 -0.01 0.00 10 11 12 A' A" A" Frequencies -- 1077.7945 1163.4839 1210.5996 Red. masses -- 1.4020 1.2801 1.4685 Frc consts -- 0.9595 1.0210 1.2680 IR Inten -- 1.9113 0.2125 2.0840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.00 -0.00 0.00 0.11 -0.00 0.00 0.08 2 1 -0.06 -0.26 -0.04 0.48 0.22 -0.18 0.34 0.15 -0.14 3 1 -0.06 -0.26 0.04 -0.48 -0.22 -0.18 -0.34 -0.15 -0.14 4 1 0.46 0.21 0.00 0.00 0.00 -0.22 0.00 0.00 -0.15 5 7 -0.01 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.07 6 6 0.12 -0.02 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.14 7 6 -0.10 0.07 -0.00 -0.00 0.00 0.06 0.00 -0.00 -0.09 8 1 0.37 0.10 0.00 0.00 0.00 -0.11 0.00 0.00 0.17 9 1 -0.21 -0.28 0.04 -0.18 -0.04 -0.06 0.29 0.08 0.08 10 1 -0.21 -0.28 -0.04 0.18 0.04 -0.06 -0.29 -0.08 0.08 11 1 0.04 -0.15 -0.00 0.13 -0.28 0.10 -0.27 0.29 -0.15 12 1 0.04 -0.15 0.00 -0.13 0.28 0.10 0.27 -0.29 -0.15 13 1 -0.15 -0.31 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.19 13 14 15 A' A' A" Frequencies -- 1240.4268 1268.3569 1300.2195 Red. masses -- 2.5721 2.5803 1.1035 Frc consts -- 2.3317 2.4457 1.0992 IR Inten -- 29.8797 46.1558 0.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.01 0.00 0.03 0.11 0.00 -0.00 -0.00 0.01 2 1 0.22 0.42 0.07 -0.01 -0.24 -0.05 0.04 0.01 -0.02 3 1 0.22 0.42 -0.07 -0.01 -0.24 0.05 -0.04 -0.01 -0.02 4 1 -0.30 -0.14 -0.00 0.26 0.17 -0.00 -0.00 -0.00 -0.01 5 7 -0.22 -0.12 -0.00 0.05 -0.21 -0.00 -0.00 0.00 -0.03 6 6 0.05 0.03 0.00 -0.10 0.24 -0.00 0.00 -0.00 -0.02 7 6 -0.05 0.05 -0.00 0.03 -0.09 0.00 -0.00 0.00 0.08 8 1 0.15 0.06 0.00 -0.28 -0.10 -0.00 0.00 0.00 -0.10 9 1 -0.10 -0.12 0.03 0.07 0.22 -0.07 -0.24 -0.05 -0.05 10 1 -0.10 -0.12 -0.03 0.07 0.22 0.07 0.24 0.05 -0.05 11 1 0.15 0.18 -0.00 -0.08 0.16 0.02 0.30 0.58 -0.05 12 1 0.15 0.18 0.00 -0.08 0.16 -0.02 -0.30 -0.58 -0.05 13 1 -0.28 -0.21 -0.00 -0.13 -0.60 -0.00 0.00 0.00 -0.09 16 17 18 A' A' A' Frequencies -- 1394.4602 1438.0502 1492.4236 Red. masses -- 1.2963 1.2942 1.1743 Frc consts -- 1.4851 1.5769 1.5411 IR Inten -- 5.1370 7.2811 5.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.02 -0.01 0.00 -0.08 -0.09 -0.00 2 1 0.06 -0.06 -0.07 -0.04 0.01 0.04 0.17 0.47 -0.06 3 1 0.06 -0.06 0.07 -0.04 0.01 -0.04 0.17 0.47 0.06 4 1 0.17 0.10 -0.00 -0.08 -0.04 -0.00 0.66 0.14 0.00 5 7 0.02 -0.07 0.00 -0.01 0.03 0.00 0.00 -0.01 -0.00 6 6 -0.08 -0.09 0.00 0.05 0.04 -0.00 0.01 0.02 -0.00 7 6 -0.05 0.02 0.00 -0.12 -0.08 0.00 0.00 -0.01 0.00 8 1 0.31 0.05 -0.00 0.54 -0.01 -0.00 0.01 -0.01 -0.00 9 1 0.14 0.06 0.10 0.38 0.35 0.16 -0.00 0.04 -0.02 10 1 0.14 0.06 -0.10 0.38 0.35 -0.16 -0.00 0.04 0.02 11 1 0.33 0.45 0.04 -0.11 -0.16 -0.02 -0.09 0.02 -0.05 12 1 0.33 0.45 -0.04 -0.11 -0.16 0.02 -0.09 0.02 0.05 13 1 0.19 0.28 -0.00 -0.07 -0.09 0.00 -0.03 -0.08 -0.00 19 20 21 A' A" A" Frequencies -- 1498.6437 1499.9610 1521.1177 Red. masses -- 1.4126 1.0427 1.0412 Frc consts -- 1.8693 1.3822 1.4194 IR Inten -- 50.4473 3.3501 5.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 0.00 -0.06 -0.00 -0.00 0.00 2 1 0.04 -0.05 -0.07 0.03 0.49 0.05 0.00 0.01 -0.00 3 1 0.04 -0.05 0.07 -0.03 -0.49 0.05 -0.00 -0.01 -0.00 4 1 0.08 0.07 -0.00 -0.00 -0.00 0.72 0.00 0.00 0.01 5 7 -0.07 -0.12 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 6 6 0.08 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 7 6 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 8 1 0.04 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.71 9 1 -0.10 0.08 -0.10 0.00 0.01 -0.00 -0.11 -0.48 0.05 10 1 -0.10 0.08 0.10 -0.00 -0.01 -0.00 0.11 0.48 0.05 11 1 -0.14 -0.20 -0.05 -0.00 -0.00 -0.00 0.04 -0.00 0.00 12 1 -0.14 -0.20 0.05 0.00 0.00 -0.00 -0.04 0.00 0.00 13 1 0.36 0.79 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 22 23 24 A' A' A' Frequencies -- 1536.1358 1560.8461 1580.4013 Red. masses -- 1.0550 1.0599 1.0816 Frc consts -- 1.4668 1.5214 1.5916 IR Inten -- 2.0903 25.4705 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.00 -0.00 2 1 0.07 -0.03 -0.06 0.46 -0.14 -0.35 0.27 -0.01 -0.20 3 1 0.07 -0.03 0.06 0.46 -0.14 0.35 0.27 -0.01 0.20 4 1 -0.01 0.01 -0.00 -0.23 -0.05 -0.00 -0.04 -0.01 0.00 5 7 -0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.02 0.01 -0.00 6 6 0.02 0.02 -0.00 0.03 -0.03 -0.00 -0.05 0.05 0.00 7 6 -0.03 0.04 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 8 1 -0.34 -0.00 0.00 0.09 -0.00 0.00 -0.07 -0.00 -0.00 9 1 0.37 -0.34 0.36 -0.09 0.08 -0.09 0.08 -0.04 0.07 10 1 0.37 -0.34 -0.36 -0.09 0.08 0.09 0.08 -0.04 -0.07 11 1 -0.17 0.04 -0.12 -0.18 0.13 -0.18 0.34 -0.34 0.37 12 1 -0.17 0.04 0.12 -0.18 0.13 0.18 0.34 -0.34 -0.37 13 1 0.04 0.08 -0.00 -0.08 -0.12 -0.00 -0.02 0.00 0.00 25 26 27 A' A" A' Frequencies -- 2935.7886 2937.3164 2958.2577 Red. masses -- 1.0533 1.1051 1.0436 Frc consts -- 5.3487 5.6179 5.3809 IR Inten -- 72.9868 109.6300 130.1066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.00 2 1 0.13 -0.04 0.21 0.04 -0.01 0.05 0.35 -0.10 0.53 3 1 0.13 -0.04 -0.21 -0.04 0.01 0.05 0.35 -0.10 -0.53 4 1 -0.02 0.07 -0.00 0.00 -0.00 0.00 -0.05 0.18 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.05 -0.03 0.00 0.00 -0.00 -0.09 -0.02 0.01 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 8 1 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 9 1 0.01 -0.00 -0.01 0.03 -0.02 -0.05 -0.00 0.00 0.00 10 1 0.01 -0.00 0.01 -0.03 0.02 -0.05 -0.00 0.00 -0.00 11 1 -0.32 0.19 0.54 -0.37 0.22 0.55 0.12 -0.08 -0.20 12 1 -0.32 0.19 -0.54 0.37 -0.22 0.55 0.12 -0.08 0.20 13 1 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 28 29 30 A" A' A" Frequencies -- 2970.7672 3045.7771 3108.5251 Red. masses -- 1.1035 1.0362 1.1030 Frc consts -- 5.7380 5.6636 6.2795 IR Inten -- 83.8183 25.3540 42.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 2 1 0.40 -0.13 0.56 0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.40 0.13 0.56 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 6 0.00 0.00 -0.00 0.05 0.01 -0.00 -0.00 0.00 -0.09 8 1 0.00 -0.00 -0.00 0.05 -0.44 -0.00 0.00 -0.00 -0.02 9 1 -0.00 0.00 0.00 -0.32 0.17 0.52 -0.37 0.20 0.57 10 1 0.00 -0.00 0.00 -0.32 0.17 -0.52 0.37 -0.20 0.57 11 1 0.04 -0.01 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.04 12 1 -0.04 0.01 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.04 13 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 32 33 A' A' A' Frequencies -- 3112.5822 3126.6602 3689.9207 Red. masses -- 1.0919 1.1009 1.0785 Frc consts -- 6.2328 6.3411 8.6518 IR Inten -- 34.7581 32.3913 13.1519 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 -0.06 0.01 -0.11 -0.00 -0.00 -0.00 0.01 0.00 0.01 3 1 -0.06 0.01 0.11 -0.00 -0.00 0.00 0.01 0.00 -0.01 4 1 -0.27 0.94 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 5 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.03 -0.00 6 6 -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 0.03 -0.09 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 -0.07 0.89 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 0.01 -0.15 0.07 0.26 0.00 0.00 0.00 10 1 -0.00 0.00 -0.01 -0.15 0.07 -0.26 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 -0.01 -0.01 12 1 0.00 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.01 0.01 13 1 0.01 -0.01 -0.00 0.00 0.00 0.00 0.90 -0.43 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.440164 468.408536 501.942519 X 0.593304 0.804979 0.000000 Y 0.804979 -0.593304 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28431 0.18491 0.17256 Rotational constants (GHZ): 26.76063 3.85292 3.59551 1 imaginary frequencies ignored. Zero-point vibrational energy 314928.0 (Joules/Mol) 75.26960 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.06 235.90 383.28 388.32 649.15 (Kelvin) 1188.88 1280.90 1501.64 1550.71 1673.99 1741.78 1784.70 1824.88 1870.73 2006.32 2069.03 2147.26 2156.21 2158.11 2188.55 2210.16 2245.71 2273.84 4223.94 4226.14 4256.27 4274.27 4382.19 4472.47 4478.31 4498.57 5308.97 Zero-point correction= 0.119950 (Hartree/Particle) Thermal correction to Energy= 0.125682 Thermal correction to Enthalpy= 0.126626 Thermal correction to Gibbs Free Energy= 0.091555 Sum of electronic and zero-point Energies= -174.350718 Sum of electronic and thermal Energies= -174.344986 Sum of electronic and thermal Enthalpies= -174.344042 Sum of electronic and thermal Free Energies= -174.379112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.867 17.993 73.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.276 Vibrational 77.089 12.031 11.388 Vibration 1 0.598 1.968 4.108 Vibration 2 0.623 1.887 2.504 Vibration 3 0.672 1.735 1.620 Vibration 4 0.674 1.729 1.597 Vibration 5 0.810 1.358 0.792 Q Log10(Q) Ln(Q) Total Bot 0.771788D-42 -42.112502 -96.967619 Total V=0 0.114949D+14 13.060504 30.072923 Vib (Bot) 0.959424D-54 -54.017989 -124.381017 Vib (Bot) 1 0.287871D+01 0.459198 1.057343 Vib (Bot) 2 0.123149D+01 0.090432 0.208227 Vib (Bot) 3 0.726804D+00 -0.138583 -0.319098 Vib (Bot) 4 0.716102D+00 -0.145025 -0.333932 Vib (Bot) 5 0.379716D+00 -0.420542 -0.968333 Vib (V=0) 0.142895D+02 1.155017 2.659525 Vib (V=0) 1 0.342181D+01 0.534256 1.230170 Vib (V=0) 2 0.182912D+01 0.262243 0.603838 Vib (V=0) 3 0.138218D+01 0.140565 0.323663 Vib (V=0) 4 0.137339D+01 0.137793 0.317279 Vib (V=0) 5 0.112784D+01 0.052248 0.120305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.450759D+05 4.653944 10.716103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007041 -0.000000754 0.000005240 2 1 0.000026949 0.000005536 0.000020654 3 1 0.000027521 0.000005536 0.000019884 4 1 -0.000014655 0.000029834 -0.000010907 5 7 -0.000013199 -0.000076143 -0.000009823 6 6 -0.000012705 0.000036447 -0.000009456 7 6 0.000051350 -0.000179694 0.000038216 8 1 0.000066255 -0.000018765 0.000049309 9 1 0.000015585 0.000088211 -0.000159882 10 1 -0.000148677 0.000088211 0.000060830 11 1 0.000087720 0.000019821 -0.000115215 12 1 -0.000085181 0.000019821 0.000117105 13 1 -0.000008003 -0.000018063 -0.000005956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179694 RMS 0.000065084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125210 RMS 0.000046067 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00728 0.00129 0.00196 0.00294 0.04616 Eigenvalues --- 0.04735 0.04950 0.05177 0.06520 0.06533 Eigenvalues --- 0.08460 0.11956 0.12132 0.12641 0.13092 Eigenvalues --- 0.13418 0.14122 0.16428 0.18277 0.18687 Eigenvalues --- 0.24109 0.29984 0.30226 0.30630 0.30645 Eigenvalues --- 0.31511 0.33555 0.33933 0.34315 0.34738 Eigenvalues --- 0.39354 0.40852 0.48501 Eigenvectors required to have negative eigenvalues: D10 D6 D12 D11 D2 1 -0.37594 0.36539 -0.36025 -0.36025 0.35047 D4 D3 D1 D8 D9 1 0.35047 -0.20105 -0.20105 0.18803 0.18803 Angle between quadratic step and forces= 38.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043587 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 6.07D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08902 0.00002 0.00000 0.00007 0.00007 2.08908 R2 2.08902 0.00002 0.00000 0.00007 0.00007 2.08908 R3 2.06866 0.00003 0.00000 0.00009 0.00009 2.06876 R4 2.70785 0.00007 0.00000 0.00014 0.00014 2.70799 R5 2.71443 -0.00006 0.00000 -0.00011 -0.00011 2.71433 R6 1.89787 0.00001 0.00000 0.00002 0.00002 1.89789 R7 2.88645 0.00003 0.00000 0.00015 0.00015 2.88659 R8 2.09162 0.00011 0.00000 0.00032 0.00032 2.09194 R9 2.09162 0.00011 0.00000 0.00032 0.00032 2.09194 R10 2.06872 0.00004 0.00000 0.00002 0.00002 2.06874 R11 2.07264 -0.00005 0.00000 -0.00010 -0.00010 2.07254 R12 2.07264 -0.00005 0.00000 -0.00010 -0.00010 2.07254 A1 1.86524 -0.00003 0.00000 -0.00028 -0.00028 1.86497 A2 1.87382 -0.00000 0.00000 0.00005 0.00005 1.87387 A3 1.96567 0.00002 0.00000 0.00007 0.00007 1.96574 A4 1.87382 -0.00000 0.00000 0.00005 0.00005 1.87387 A5 1.96567 0.00002 0.00000 0.00007 0.00007 1.96574 A6 1.91495 -0.00000 0.00000 0.00002 0.00002 1.91497 A7 2.11353 -0.00001 0.00000 -0.00012 -0.00012 2.11341 A8 2.09004 0.00003 0.00000 0.00011 0.00011 2.09015 A9 2.07962 -0.00001 0.00000 0.00001 0.00001 2.07963 A10 1.94248 0.00003 0.00000 -0.00002 -0.00002 1.94245 A11 1.93512 -0.00003 0.00000 -0.00030 -0.00030 1.93481 A12 1.93512 -0.00003 0.00000 -0.00030 -0.00030 1.93481 A13 1.90280 -0.00001 0.00000 -0.00012 -0.00012 1.90268 A14 1.90280 -0.00001 0.00000 -0.00012 -0.00012 1.90268 A15 1.84252 0.00006 0.00000 0.00092 0.00092 1.84344 A16 1.93577 -0.00007 0.00000 -0.00003 -0.00003 1.93574 A17 1.93408 0.00003 0.00000 -0.00009 -0.00009 1.93399 A18 1.93408 0.00003 0.00000 -0.00009 -0.00009 1.93399 A19 1.88428 0.00007 0.00000 0.00105 0.00105 1.88533 A20 1.88428 0.00007 0.00000 0.00105 0.00105 1.88533 A21 1.88952 -0.00013 0.00000 -0.00189 -0.00189 1.88763 D1 -1.05550 0.00001 0.00000 0.00013 0.00013 -1.05537 D2 2.08610 0.00001 0.00000 0.00013 0.00013 2.08622 D3 1.05550 -0.00001 0.00000 -0.00013 -0.00013 1.05537 D4 -2.08610 -0.00001 0.00000 -0.00013 -0.00013 -2.08622 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.02038 -0.00002 0.00000 -0.00038 -0.00038 -1.02075 D9 1.02038 0.00002 0.00000 0.00038 0.00038 1.02075 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.12122 -0.00002 0.00000 -0.00038 -0.00038 2.12084 D12 -2.12122 0.00002 0.00000 0.00038 0.00038 -2.12084 D13 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D14 -1.04902 0.00006 0.00000 0.00125 0.00125 -1.04777 D15 1.04902 -0.00006 0.00000 -0.00125 -0.00125 1.04777 D16 1.00166 0.00003 0.00000 0.00048 0.00048 1.00214 D17 3.09423 0.00009 0.00000 0.00173 0.00173 3.09595 D18 -1.09091 -0.00003 0.00000 -0.00077 -0.00077 -1.09168 D19 -1.00166 -0.00003 0.00000 -0.00048 -0.00048 -1.00214 D20 1.09091 0.00003 0.00000 0.00077 0.00077 1.09168 D21 -3.09423 -0.00009 0.00000 -0.00173 -0.00173 -3.09595 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.721089D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1055 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4329 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.4364 -DE/DX = -0.0001 ! ! R6 R(5,13) 1.0043 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5274 -DE/DX = 0.0 ! ! R8 R(6,11) 1.1068 -DE/DX = 0.0001 ! ! R9 R(6,12) 1.1068 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0968 -DE/DX = -0.0001 ! ! R12 R(7,10) 1.0968 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 106.8706 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.6243 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3621 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.6243 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7184 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.0963 -DE/DX = 0.0 ! ! A8 A(1,5,13) 119.7503 -DE/DX = 0.0 ! ! A9 A(6,5,13) 119.1534 -DE/DX = 0.0 ! ! A10 A(5,6,7) 111.2956 -DE/DX = 0.0 ! ! A11 A(5,6,11) 110.8741 -DE/DX = 0.0 ! ! A12 A(5,6,12) 110.8741 -DE/DX = 0.0 ! ! A13 A(7,6,11) 109.0225 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.0225 -DE/DX = 0.0 ! ! A15 A(11,6,12) 105.5686 -DE/DX = 0.0001 ! ! A16 A(6,7,8) 110.9113 -DE/DX = -0.0001 ! ! A17 A(6,7,9) 110.8145 -DE/DX = 0.0 ! ! A18 A(6,7,10) 110.8145 -DE/DX = 0.0 ! ! A19 A(8,7,9) 107.9613 -DE/DX = 0.0001 ! ! A20 A(8,7,10) 107.9613 -DE/DX = 0.0001 ! ! A21 A(9,7,10) 108.2615 -DE/DX = -0.0001 ! ! D1 D(2,1,5,6) -60.4755 -DE/DX = 0.0 ! ! D2 D(2,1,5,13) 119.5245 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 60.4755 -DE/DX = 0.0 ! ! D4 D(3,1,5,13) -119.5245 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,5,13) 0.0 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) -180.0 -DE/DX = 0.0 ! ! D8 D(1,5,6,11) -58.4632 -DE/DX = 0.0 ! ! D9 D(1,5,6,12) 58.4632 -DE/DX = 0.0 ! ! D10 D(13,5,6,7) 0.0 -DE/DX = 0.0 ! ! D11 D(13,5,6,11) 121.5368 -DE/DX = 0.0 ! ! D12 D(13,5,6,12) -121.5368 -DE/DX = 0.0 ! ! D13 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,9) -60.1045 -DE/DX = 0.0001 ! ! D15 D(5,6,7,10) 60.1045 -DE/DX = -0.0001 ! ! D16 D(11,6,7,8) 57.3907 -DE/DX = 0.0 ! ! D17 D(11,6,7,9) 177.2862 -DE/DX = 0.0001 ! ! D18 D(11,6,7,10) -62.5047 -DE/DX = 0.0 ! ! D19 D(12,6,7,8) -57.3907 -DE/DX = 0.0 ! ! D20 D(12,6,7,9) 62.5047 -DE/DX = 0.0 ! ! D21 D(12,6,7,10) -177.2862 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.226339D+00 0.575297D+00 0.191898D+01 x -0.180321D+00 -0.458331D+00 -0.152883D+01 y 0.265269D-01 0.674247D-01 0.224904D+00 z -0.134201D+00 -0.341106D+00 -0.113781D+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 0.407351D+02 0.603632D+01 0.671631D+01 aniso 0.106138D+02 0.157280D+01 0.174998D+01 xx 0.386581D+02 0.572853D+01 0.637385D+01 yx 0.210789D+01 0.312358D+00 0.347545D+00 yy 0.463803D+02 0.687286D+01 0.764708D+01 zx 0.248778D+01 0.368651D+00 0.410179D+00 zy 0.156877D+01 0.232468D+00 0.258655D+00 zz 0.371668D+02 0.550756D+01 0.612798D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000762 0.00012880 -0.00039825 1 -1.66632648 -0.24470099 -1.23628818 1 1.68355211 -0.04663500 -1.23628818 1 0.09776098 -1.65342573 1.23878290 7 -0.13331300 2.25471499 1.49343832 6 -0.27801394 4.70203338 0.32817269 6 -0.40203903 6.79966247 2.30709559 1 -0.51196408 8.65881841 1.40651295 1 -2.07125677 6.57488723 3.51499319 1 1.28203613 6.77315510 3.51499319 1 1.37094586 5.03423021 -0.91499103 1 -1.95463093 4.83760109 -0.91499103 1 -0.12602326 2.13142401 3.38728975 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.226339D+00 0.575297D+00 0.191898D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.226339D+00 0.575297D+00 0.191898D+01 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 0.407351D+02 0.603632D+01 0.671631D+01 aniso 0.106138D+02 0.157280D+01 0.174998D+01 xx 0.353557D+02 0.523918D+01 0.582937D+01 yx -0.683241D+00 -0.101246D+00 -0.112651D+00 yy 0.468710D+02 0.694556D+01 0.772798D+01 zx -0.110497D+00 -0.163740D-01 -0.182185D-01 zy 0.186884D+01 0.276933D+00 0.308129D+00 zz 0.399785D+02 0.592421D+01 0.659157D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\03-Oct-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N ethylmethylamine TS Cs\\0,1\C,0.0001614767,-0.0000925057,0.0 001201766\H,-0.0016365981,0.0000126981,1.1055778955\H,1.058565227,0.00 0012698,-0.3189746411\H,-0.4398495754,0.9472715218,-0.3273514388\N,-0. 7419902236,-1.0943681948,-0.5522150774\C,-0.3727021026,-2.4550235027,- 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THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 2 minutes 19.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 19.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 3 19:45:17 2019.