Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417773/Gau-28823.inp" -scrdir="/scratch/webmo-13362/417773/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28824. 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 30-Sep-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 ------------------------- 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 1.09 B2 1.09 B3 1.09 B4 1.52 B5 1.52 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 -120. D2 120. D3 180. D4 180. D5 -180. D6 -60. D7 60. D8 -60. D9 60. D10 0. 11 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,5) 1.52 estimate D2E/DX2 ! ! R5 R(5,6) 1.52 estimate D2E/DX2 ! ! R6 R(5,13) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.54 estimate D2E/DX2 ! ! R8 R(6,11) 1.09 estimate D2E/DX2 ! ! R9 R(6,12) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.09 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! R12 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,13) 141.0576 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(5,6,11) 109.4712 estimate D2E/DX2 ! ! A12 A(5,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(11,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A18 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A20 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,5,13) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,5,13) 120.0 estimate D2E/DX2 ! ! D5 D(4,1,5,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,5,13) -120.0 estimate D2E/DX2 ! ! D7 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(1,5,6,11) -60.0 estimate D2E/DX2 ! ! D9 D(1,5,6,12) 60.0 estimate D2E/DX2 ! ! D10 D(13,5,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(13,5,6,11) 120.0 estimate D2E/DX2 ! ! D12 D(13,5,6,12) -120.0 estimate D2E/DX2 ! ! D13 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(5,6,7,9) -60.0 estimate D2E/DX2 ! ! D15 D(5,6,7,10) 60.0 estimate D2E/DX2 ! ! D16 D(11,6,7,8) 60.0 estimate D2E/DX2 ! ! D17 D(11,6,7,9) 180.0 estimate D2E/DX2 ! ! D18 D(11,6,7,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,8) -60.0 estimate D2E/DX2 ! ! D20 D(12,6,7,9) 60.0 estimate D2E/DX2 ! ! D21 D(12,6,7,10) 180.0 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 1.090000 3 1 0 1.027662 0.000000 -0.363333 4 1 0 -0.513831 0.889981 -0.363333 5 7 0 -0.716535 -1.241075 -0.506667 6 6 0 -0.716535 -1.241075 -2.026667 7 6 0 -1.442498 -2.498480 -2.540000 8 1 0 -1.442498 -2.498480 -3.630000 9 1 0 -0.928667 -3.388461 -2.176667 10 1 0 -2.470160 -2.498480 -2.176667 11 1 0 -1.230366 -0.351094 -2.390000 12 1 0 0.311127 -1.241075 -2.390000 13 1 0 -1.220938 -2.114726 -0.150000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 N 1.520000 2.145468 2.145468 2.145468 0.000000 6 C 2.482150 3.430350 2.710935 2.710935 1.520000 7 C 3.843800 4.636820 4.133034 4.133034 2.498506 8 H 4.636820 5.531871 4.797416 4.797416 3.444314 9 H 4.133034 4.797416 4.312432 4.665333 2.728583 10 H 4.133034 4.797416 4.665333 4.312432 2.728583 11 H 2.710935 3.707758 3.054396 2.482150 2.145468 12 H 2.710935 3.707758 2.482150 3.054396 2.145468 13 H 2.446478 2.738678 3.094152 3.094152 1.070000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 H 1.090000 2.163046 2.488748 3.059760 2.488748 12 H 1.090000 2.163046 2.488748 2.488748 3.059760 13 H 2.130626 2.430731 3.508099 2.411473 2.411473 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.850980 2.850980 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 0.726980 -1.781732 0.000000 2 1 0 1.754642 -2.145065 0.000000 3 1 0 0.213149 -2.145065 0.889981 4 1 0 0.213149 -2.145065 -0.889981 5 7 0 0.726980 -0.261732 0.000000 6 6 0 -0.706090 0.244935 -0.000000 7 6 0 -0.706090 1.784935 -0.000000 8 1 0 -1.733752 2.148268 -0.000000 9 1 0 -0.192259 2.148268 0.889981 10 1 0 -0.192259 2.148268 -0.889981 11 1 0 -1.219921 -0.118399 -0.889981 12 1 0 -1.219921 -0.118399 0.889981 13 1 0 1.399517 0.570490 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 24.4152217 3.8266104 3.5294346 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 130.6569199776 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= 5.49D-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) = -174.447127416 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0116 ********************************************************************** 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 -- -14.30175 -10.20483 -10.19607 -10.17196 -0.84968 Alpha occ. eigenvalues -- -0.73205 -0.65083 -0.59451 -0.45068 -0.44973 Alpha occ. eigenvalues -- -0.43154 -0.40576 -0.38917 -0.35052 -0.34665 Alpha occ. eigenvalues -- -0.32968 -0.18278 Alpha virt. eigenvalues -- 0.08111 0.10887 0.12481 0.15806 0.15814 Alpha virt. eigenvalues -- 0.18169 0.18674 0.19416 0.20977 0.22212 Alpha virt. eigenvalues -- 0.23500 0.25895 0.50495 0.51688 0.55613 Alpha virt. eigenvalues -- 0.58010 0.59365 0.60117 0.63640 0.69748 Alpha virt. eigenvalues -- 0.76402 0.80665 0.84125 0.85739 0.88922 Alpha virt. eigenvalues -- 0.89421 0.90496 0.91284 0.94337 0.95416 Alpha virt. eigenvalues -- 0.95843 0.98787 1.01376 1.13334 1.28430 Alpha virt. eigenvalues -- 1.39761 1.44273 1.47830 1.57022 1.65049 Alpha virt. eigenvalues -- 1.81550 1.90220 1.92219 1.94690 1.99150 Alpha virt. eigenvalues -- 2.09383 2.09634 2.15889 2.19564 2.25122 Alpha virt. eigenvalues -- 2.30343 2.32524 2.40842 2.48268 2.57847 Alpha virt. eigenvalues -- 2.66152 2.80431 3.82891 4.19326 4.26882 Alpha virt. eigenvalues -- 4.44201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883979 0.372730 0.378229 0.378229 0.327539 -0.051806 2 H 0.372730 0.563073 -0.029874 -0.029874 -0.026489 0.004288 3 H 0.378229 -0.029874 0.608280 -0.056164 -0.051358 -0.004468 4 H 0.378229 -0.029874 -0.056164 0.608280 -0.051358 -0.004468 5 N 0.327539 -0.026489 -0.051358 -0.051358 6.912884 0.344186 6 C -0.051806 0.004288 -0.004468 -0.004468 0.344186 4.813703 7 C 0.003826 -0.000200 0.000162 0.000162 -0.044111 0.377282 8 H -0.000166 0.000003 0.000003 0.000003 0.003538 -0.028429 9 H 0.000115 0.000003 -0.000082 0.000034 -0.000430 -0.033917 10 H 0.000115 0.000003 0.000034 -0.000082 -0.000430 -0.033917 11 H -0.002175 0.000008 -0.003172 0.011003 -0.058148 0.371145 12 H -0.002175 0.000008 0.011003 -0.003172 -0.058148 0.371145 13 H -0.020972 -0.002079 0.002029 0.002029 0.320321 -0.050383 7 8 9 10 11 12 1 C 0.003826 -0.000166 0.000115 0.000115 -0.002175 -0.002175 2 H -0.000200 0.000003 0.000003 0.000003 0.000008 0.000008 3 H 0.000162 0.000003 -0.000082 0.000034 -0.003172 0.011003 4 H 0.000162 0.000003 0.000034 -0.000082 0.011003 -0.003172 5 N -0.044111 0.003538 -0.000430 -0.000430 -0.058148 -0.058148 6 C 0.377282 -0.028429 -0.033917 -0.033917 0.371145 0.371145 7 C 5.093849 0.371911 0.373257 0.373257 -0.033890 -0.033890 8 H 0.371911 0.562462 -0.027259 -0.027259 -0.001792 -0.001792 9 H 0.373257 -0.027259 0.575113 -0.036710 0.006369 -0.008528 10 H 0.373257 -0.027259 -0.036710 0.575113 -0.008528 0.006369 11 H -0.033890 -0.001792 0.006369 -0.008528 0.655952 -0.063764 12 H -0.033890 -0.001792 -0.008528 0.006369 -0.063764 0.655952 13 H -0.000731 -0.000129 0.003306 0.003306 0.003689 0.003689 13 1 C -0.020972 2 H -0.002079 3 H 0.002029 4 H 0.002029 5 N 0.320321 6 C -0.050383 7 C -0.000731 8 H -0.000129 9 H 0.003306 10 H 0.003306 11 H 0.003689 12 H 0.003689 13 H 0.427365 Mulliken charges: 1 1 C -0.267467 2 H 0.148403 3 H 0.145380 4 H 0.145380 5 N -0.617996 6 C -0.074358 7 C -0.480883 8 H 0.148908 9 H 0.148730 10 H 0.148730 11 H 0.123305 12 H 0.123305 13 H 0.308561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171697 5 N -0.309435 6 C 0.172252 7 C -0.034514 Electronic spatial extent (au): = 401.4038 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0844 Y= 0.1528 Z= 0.0000 Tot= 0.1746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8808 YY= -25.5925 ZZ= -28.3028 XY= 0.3227 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7113 YY= 0.9995 ZZ= -1.7108 XY= 0.3227 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4984 YYY= -4.0768 ZZZ= 0.0000 XYY= 2.9364 XXY= 1.0139 XXZ= -0.0000 XZZ= -0.7015 YZZ= 0.1089 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.8265 YYYY= -360.0740 ZZZZ= -49.2629 XXXY= 60.5695 XXXZ= -0.0000 YYYX= 62.5865 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -77.7670 XXZZ= -33.2630 YYZZ= -65.8832 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.9578 N-N= 1.306569199776D+02 E-N=-6.651628247724D+02 KE= 1.724513360378D+02 Symmetry A' KE= 1.632205021097D+02 Symmetry A" KE= 9.230833928053D+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 -0.029057340 -0.050328789 0.007853684 2 1 0.001218157 0.002109910 0.002550103 3 1 0.005306821 0.000347509 -0.001189161 4 1 -0.002352459 0.004769597 -0.001189161 5 7 0.000069376 0.000120164 -0.047766655 6 6 -0.011555763 -0.020015168 0.040910825 7 6 0.008352402 0.014466784 0.002592357 8 1 -0.001966887 -0.003406749 -0.003241896 9 1 0.000358167 -0.004712007 -0.000372645 10 1 -0.004259801 -0.002045822 -0.000372645 11 1 -0.000583136 0.006969448 -0.004022568 12 1 0.006327287 0.002979713 -0.004022568 13 1 0.028143175 0.048745409 0.008270331 ------------------------------------------------------------------- Cartesian Forces: Max 0.050328789 RMS 0.017338098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050310466 RMS 0.012396962 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 --- 0.00230 0.00230 0.00230 0.00237 0.04354 Eigenvalues --- 0.05409 0.05720 0.05720 0.07239 0.07239 Eigenvalues --- 0.08667 0.12375 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.22000 0.28519 0.30367 0.30367 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.37230 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D8 D7 1 0.40509 0.40509 0.40509 0.39272 0.39272 D9 D3 D1 D5 D4 1 0.39272 0.09541 0.09541 0.09541 0.07685 RFO step: Lambda0=2.300010000D-03 Lambda=-2.83693831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.08951282 RMS(Int)= 0.00460251 Iteration 2 RMS(Cart)= 0.00608002 RMS(Int)= 0.00013018 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00012912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012912 ClnCor: largest displacement from symmetrization is 4.01D-01 for atom 4. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.00255 0.00000 0.00624 0.00624 2.06604 R2 2.05980 0.00540 0.00000 0.01321 0.01321 2.07302 R3 2.05980 0.00540 0.00000 0.01321 0.01321 2.07302 R4 2.87238 -0.04425 0.00000 -0.12279 -0.12279 2.74960 R5 2.87238 -0.03147 0.00000 -0.08733 -0.08733 2.78505 R6 2.02201 -0.05031 0.00000 -0.11569 -0.11569 1.90631 R7 2.91018 -0.00422 0.00000 -0.01240 -0.01240 2.89778 R8 2.05980 0.00731 0.00000 0.01788 0.01788 2.07768 R9 2.05980 0.00731 0.00000 0.01788 0.01788 2.07768 R10 2.05980 0.00324 0.00000 0.00793 0.00793 2.06774 R11 2.05980 0.00389 0.00000 0.00952 0.00952 2.06933 R12 2.05980 0.00389 0.00000 0.00952 0.00952 2.06933 A1 1.91063 -0.00168 0.00000 -0.00785 -0.00788 1.90276 A2 1.91063 -0.00168 0.00000 -0.00785 -0.00788 1.90276 A3 1.91063 0.00334 0.00000 0.01670 0.01667 1.92730 A4 1.91063 -0.00044 0.00000 -0.00287 -0.00287 1.90776 A5 1.91063 0.00023 0.00000 0.00094 0.00092 1.91155 A6 1.91063 0.00023 0.00000 0.00094 0.00092 1.91155 A7 1.91063 0.02618 0.00000 0.09711 0.09711 2.00774 A8 2.46192 -0.03994 0.00000 -0.17990 -0.17990 2.28202 A9 1.91063 0.01376 0.00000 0.08279 0.08278 1.99341 A10 1.91063 0.00403 0.00000 0.02026 0.02014 1.93078 A11 1.91063 -0.00084 0.00000 0.00002 -0.00009 1.91055 A12 1.91063 -0.00084 0.00000 0.00002 -0.00009 1.91055 A13 1.91063 -0.00038 0.00000 0.00155 0.00147 1.91210 A14 1.91063 -0.00038 0.00000 0.00155 0.00147 1.91210 A15 1.91063 -0.00159 0.00000 -0.02340 -0.02341 1.88723 A16 1.91063 0.00456 0.00000 0.02218 0.02204 1.93267 A17 1.91063 0.00248 0.00000 0.01220 0.01209 1.92272 A18 1.91063 0.00248 0.00000 0.01220 0.01209 1.92272 A19 1.91063 -0.00354 0.00000 -0.01745 -0.01759 1.89304 A20 1.91063 -0.00354 0.00000 -0.01745 -0.01759 1.89304 A21 1.91063 -0.00244 0.00000 -0.01169 -0.01177 1.89887 D1 3.14159 0.00000 0.00000 -0.02878 -0.02855 3.11304 D2 -0.00000 0.00000 0.00000 -0.02318 -0.02341 -0.02341 D3 -1.04720 0.00013 0.00000 -0.02759 -0.02736 -1.07455 D4 2.09440 0.00013 0.00000 -0.02200 -0.02221 2.07218 D5 1.04720 -0.00013 0.00000 -0.02996 -0.02975 1.01745 D6 -2.09440 -0.00013 0.00000 -0.02436 -0.02460 -2.11900 D7 3.14159 -0.00000 0.00000 -0.11845 -0.11818 3.02342 D8 -1.04720 0.00149 0.00000 -0.10413 -0.10385 -1.15105 D9 1.04720 -0.00149 0.00000 -0.13277 -0.13251 0.91469 D10 0.00000 -0.00000 0.00000 -0.12218 -0.12245 -0.12245 D11 2.09440 0.00149 0.00000 -0.10786 -0.10812 1.98627 D12 -2.09440 -0.00149 0.00000 -0.13650 -0.13678 -2.23118 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.04720 -0.00003 0.00000 -0.00031 -0.00030 -1.04749 D15 1.04720 0.00003 0.00000 0.00031 0.00030 1.04749 D16 1.04720 -0.00121 0.00000 -0.01338 -0.01340 1.03379 D17 -3.14159 -0.00124 0.00000 -0.01369 -0.01370 3.12789 D18 -1.04720 -0.00118 0.00000 -0.01307 -0.01311 -1.06030 D19 -1.04720 0.00121 0.00000 0.01338 0.01340 -1.03379 D20 1.04720 0.00118 0.00000 0.01307 0.01311 1.06030 D21 3.14159 0.00124 0.00000 0.01369 0.01370 -3.12789 Item Value Threshold Converged? Maximum Force 0.050310 0.000450 NO RMS Force 0.012397 0.000300 NO Maximum Displacement 0.361870 0.001800 NO RMS Displacement 0.090293 0.001200 NO Predicted change in Energy=-1.528277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006104 -0.054312 0.002260 2 1 0 -0.046369 -0.079012 1.094023 3 1 0 1.056996 -0.114505 -0.306604 4 1 0 -0.423439 0.889734 -0.355038 5 7 0 -0.732781 -1.171023 -0.567038 6 6 0 -0.760230 -1.214593 -2.039925 7 6 0 -1.415565 -2.511496 -2.529840 8 1 0 -1.436876 -2.545693 -3.623296 9 1 0 -0.854172 -3.378691 -2.166630 10 1 0 -2.444402 -2.577377 -2.160697 11 1 0 -1.323240 -0.350789 -2.421605 12 1 0 0.266732 -1.151973 -2.427536 13 1 0 -1.235995 -1.923233 -0.121406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.096993 1.783376 0.000000 4 H 1.096993 1.783376 1.789561 0.000000 5 N 1.455024 2.103039 2.094602 2.094602 0.000000 6 C 2.470635 3.408925 2.741697 2.716701 1.473787 7 C 3.804001 4.574283 4.099012 4.157216 2.472985 8 H 4.629668 5.501920 4.809419 4.848786 3.424352 9 H 4.061484 4.708746 4.215112 4.656914 2.728961 10 H 4.129070 4.752431 4.665103 4.400632 2.728961 11 H 2.780319 3.750187 3.192895 2.572788 2.112071 12 H 2.678935 3.694680 2.489821 2.990009 2.112071 13 H 2.247436 2.508711 2.926364 2.937280 1.008777 6 7 8 9 10 6 C 0.000000 7 C 1.533440 0.000000 8 H 2.176406 1.094198 0.000000 9 H 2.169839 1.095040 1.776319 0.000000 10 H 2.169839 1.095040 1.776319 1.780723 0.000000 11 H 1.099462 2.165385 2.504911 3.074611 2.506546 12 H 1.099462 2.165385 2.504911 2.506546 3.074611 13 H 2.099818 2.485730 3.562449 2.539112 2.459037 11 12 13 11 H 0.000000 12 H 1.780433 0.000000 13 H 2.787671 2.858543 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C3H3N1),X(H6)] New FWG=C01 [X(C3H9N1)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896933 -0.069416 0.036190 2 1 0 2.635261 0.736227 0.002709 3 1 0 2.014756 -0.623510 0.975600 4 1 0 2.069046 -0.747424 -0.808839 5 7 0 0.549212 0.473307 -0.042501 6 6 0 -0.528750 -0.531703 -0.043738 7 6 0 -1.900860 0.147787 0.040210 8 1 0 -2.702591 -0.596859 0.039414 9 1 0 -1.974995 0.736209 0.960741 10 1 0 -2.045318 0.813826 -0.816899 11 1 0 -0.470324 -1.130536 -0.963957 12 1 0 -0.400012 -1.208140 0.813394 13 1 0 0.225757 1.427052 -0.100635 --------------------------------------------------------------------- Rotational constants (GHZ): 25.7332672 3.8759520 3.6049987 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.3474023434 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.26D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.845892 -0.000392 -0.000777 -0.533354 Ang= -64.46 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.465564631 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.015451625 -0.022698590 0.002086137 2 1 0.000635239 0.001125619 0.000649586 3 1 0.004184952 0.004203380 0.001138406 4 1 0.002030250 0.005270135 0.001323038 5 7 0.004578691 0.003024669 -0.032395867 6 6 -0.005452656 -0.007704130 0.022051810 7 6 0.003560331 0.005593705 0.000782201 8 1 -0.000814514 -0.000690735 -0.000376223 9 1 -0.000427229 -0.001177166 -0.000130716 10 1 -0.001172330 -0.001208346 -0.000342655 11 1 0.000783491 0.002876414 -0.004559365 12 1 0.001470614 0.001670755 -0.002366139 13 1 0.006074787 0.009714289 0.012139787 ------------------------------------------------------------------- Cartesian Forces: Max 0.032395867 RMS 0.008555685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022147925 RMS 0.004958713 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 --- 0.00216 0.00230 0.00237 0.00875 0.04348 Eigenvalues --- 0.05278 0.05719 0.05719 0.07230 0.07239 Eigenvalues --- 0.08666 0.11856 0.12475 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16284 0.20993 Eigenvalues --- 0.21992 0.28462 0.29287 0.30462 0.34692 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.37606 Eigenvectors required to have negative eigenvalues: D6 D2 D4 D10 D12 1 -0.35907 -0.35677 -0.35571 0.30433 0.30280 D11 D3 D1 D5 D8 1 0.30176 0.25876 0.25770 0.25540 -0.20873 RFO step: Lambda0=2.861851426D-03 Lambda=-1.04776604D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10013740 RMS(Int)= 0.01270796 Iteration 2 RMS(Cart)= 0.01405006 RMS(Int)= 0.00535124 Iteration 3 RMS(Cart)= 0.00012406 RMS(Int)= 0.00534974 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00534974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00059 0.00000 0.00236 0.00236 2.06840 R2 2.07302 0.00346 0.00000 0.01625 0.01625 2.08927 R3 2.07302 0.00331 0.00000 0.01549 0.01549 2.08851 R4 2.74960 -0.01162 0.00000 -0.05388 -0.05388 2.69572 R5 2.78505 -0.01499 0.00000 -0.07758 -0.07758 2.70747 R6 1.90631 -0.00491 0.00000 -0.01126 -0.01126 1.89505 R7 2.89778 -0.00260 0.00000 -0.01467 -0.01467 2.88312 R8 2.07768 0.00344 0.00000 0.01566 0.01566 2.09334 R9 2.07768 0.00230 0.00000 0.00984 0.00984 2.08752 R10 2.06774 0.00041 0.00000 0.00126 0.00126 2.06899 R11 2.06933 0.00067 0.00000 0.00239 0.00239 2.07172 R12 2.06933 0.00106 0.00000 0.00438 0.00438 2.07371 A1 1.90276 -0.00310 0.00000 -0.03429 -0.03422 1.86854 A2 1.90276 -0.00321 0.00000 -0.03829 -0.03813 1.86463 A3 1.92730 -0.00047 0.00000 -0.01112 -0.01099 1.91631 A4 1.90776 -0.00510 0.00000 -0.04707 -0.04953 1.85824 A5 1.91155 0.00606 0.00000 0.06745 0.06608 1.97764 A6 1.91155 0.00567 0.00000 0.06182 0.06049 1.97204 A7 2.00774 0.01388 0.00000 0.09818 0.09044 2.09818 A8 2.28202 -0.02215 0.00000 -0.19228 -0.19601 2.08602 A9 1.99341 0.00826 0.00000 0.09508 0.08322 2.07663 A10 1.93078 0.00051 0.00000 0.01096 0.01076 1.94154 A11 1.91055 0.00184 0.00000 0.04052 0.04044 1.95099 A12 1.91055 0.00004 0.00000 0.00389 0.00402 1.91456 A13 1.91210 -0.00080 0.00000 -0.00776 -0.00840 1.90370 A14 1.91210 0.00002 0.00000 -0.00712 -0.00726 1.90484 A15 1.88723 -0.00166 0.00000 -0.04163 -0.04186 1.84537 A16 1.93267 0.00086 0.00000 0.00578 0.00575 1.93842 A17 1.92272 0.00107 0.00000 0.01069 0.01062 1.93335 A18 1.92272 0.00145 0.00000 0.01299 0.01294 1.93566 A19 1.89304 -0.00088 0.00000 -0.00531 -0.00535 1.88769 A20 1.89304 -0.00134 0.00000 -0.01366 -0.01367 1.87937 A21 1.89887 -0.00126 0.00000 -0.01145 -0.01153 1.88734 D1 3.11304 -0.00016 0.00000 0.08528 0.07455 -3.09560 D2 -0.02341 0.00008 0.00000 -0.16910 -0.15844 -0.18184 D3 -1.07455 -0.00044 0.00000 0.07879 0.06713 -1.00743 D4 2.07218 -0.00019 0.00000 -0.17560 -0.16586 1.90633 D5 1.01745 0.00050 0.00000 0.10030 0.09059 1.10804 D6 -2.11900 0.00075 0.00000 -0.15409 -0.14240 -2.26139 D7 3.02342 0.00035 0.00000 -0.18153 -0.19199 2.83143 D8 -1.15105 0.00087 0.00000 -0.15790 -0.16787 -1.31892 D9 0.91469 -0.00003 0.00000 -0.18217 -0.19247 0.72222 D10 -0.12245 0.00005 0.00000 0.02888 0.03891 -0.08354 D11 1.98627 0.00057 0.00000 0.05251 0.06303 2.04930 D12 -2.23118 -0.00033 0.00000 0.02824 0.03843 -2.19275 D13 3.14159 0.00042 0.00000 0.02572 0.02569 -3.11590 D14 -1.04749 0.00057 0.00000 0.02976 0.02972 -1.01777 D15 1.04749 0.00060 0.00000 0.03061 0.03060 1.07809 D16 1.03379 -0.00167 0.00000 -0.02664 -0.02650 1.00730 D17 3.12789 -0.00152 0.00000 -0.02260 -0.02247 3.10543 D18 -1.06030 -0.00149 0.00000 -0.02175 -0.02159 -1.08189 D19 -1.03379 0.00081 0.00000 0.03293 0.03280 -1.00099 D20 1.06030 0.00096 0.00000 0.03696 0.03683 1.09714 D21 -3.12789 0.00100 0.00000 0.03782 0.03771 -3.09018 Item Value Threshold Converged? Maximum Force 0.022148 0.000450 NO RMS Force 0.004959 0.000300 NO Maximum Displacement 0.260531 0.001800 NO RMS Displacement 0.099722 0.001200 NO Predicted change in Energy=-5.297191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010494 -0.095078 -0.003167 2 1 0 -0.068038 -0.195087 1.083971 3 1 0 1.081930 -0.185027 -0.260597 4 1 0 -0.285572 0.940337 -0.251575 5 7 0 -0.807088 -1.076069 -0.638896 6 6 0 -0.827115 -1.182070 -2.067562 7 6 0 -1.394115 -2.526207 -2.514221 8 1 0 -1.383995 -2.614490 -3.605471 9 1 0 -0.806454 -3.353380 -2.099096 10 1 0 -2.432720 -2.643610 -2.179986 11 1 0 -1.417439 -0.367839 -2.531951 12 1 0 0.198271 -1.071949 -2.463479 13 1 0 -1.211396 -1.812492 -0.091303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094549 0.000000 3 H 1.105593 1.769291 0.000000 4 H 1.105191 1.766406 1.771041 0.000000 5 N 1.426512 2.071375 2.122606 2.118465 0.000000 6 C 2.478884 3.388583 2.811347 2.845293 1.432733 7 C 3.766790 4.487715 4.085430 4.285483 2.442201 8 H 4.611793 5.438393 4.813653 5.009187 3.391184 9 H 3.959400 4.544445 4.121229 4.703260 2.705240 10 H 4.147632 4.715973 4.699090 4.601488 2.734012 11 H 2.916871 3.863368 3.382205 2.862266 2.111344 12 H 2.653803 3.663906 2.533806 3.029178 2.083235 13 H 2.109572 2.303157 2.817206 2.908764 1.002817 6 7 8 9 10 6 C 0.000000 7 C 1.525679 0.000000 8 H 2.174191 1.094863 0.000000 9 H 2.171637 1.096306 1.774452 0.000000 10 H 2.174099 1.097359 1.769938 1.776248 0.000000 11 H 1.107750 2.158567 2.490181 3.078005 2.516706 12 H 1.104669 2.157112 2.487397 2.519360 3.077759 13 H 2.109669 2.532451 3.608653 2.563113 2.558318 11 12 13 11 H 0.000000 12 H 1.763796 0.000000 13 H 2.843631 2.857059 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879095 -0.039150 0.083683 2 1 0 2.560488 0.816468 0.042963 3 1 0 2.021966 -0.520977 1.068451 4 1 0 2.229669 -0.763849 -0.673519 5 7 0 0.540176 0.398357 -0.141747 6 6 0 -0.543834 -0.536466 -0.080505 7 6 0 -1.881413 0.178299 0.085908 8 1 0 -2.704852 -0.539621 0.158450 9 1 0 -1.883377 0.793255 0.993494 10 1 0 -2.084706 0.833146 -0.770857 11 1 0 -0.585614 -1.177190 -0.983189 12 1 0 -0.393377 -1.225870 0.769424 13 1 0 0.335485 1.380044 -0.147504 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0409964 3.9020722 3.6561838 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 133.1899900873 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999849 0.017223 -0.001493 0.002021 Ang= 1.99 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470616251 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003303288 0.003300936 0.004788151 2 1 -0.000357681 0.000025284 0.000499465 3 1 0.001223067 -0.000426815 -0.000794221 4 1 -0.000935598 -0.001183183 -0.000656429 5 7 -0.005889837 0.004190718 -0.000199162 6 6 0.000896337 -0.001822262 -0.002482792 7 6 -0.001200704 -0.000862736 -0.001398604 8 1 -0.000190585 0.000078674 -0.000127827 9 1 0.000160608 -0.000068413 -0.000087874 10 1 0.000221795 -0.000027531 0.000276892 11 1 0.000513601 -0.000078714 0.000468100 12 1 0.000677811 -0.000417317 -0.001109233 13 1 0.001577897 -0.002708642 0.000823534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005889837 RMS 0.001825258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743291 RMS 0.001212460 Search for a saddle point. Step number 3 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.00968 0.00230 0.00238 0.01522 0.04396 Eigenvalues --- 0.05317 0.05718 0.05718 0.07224 0.07243 Eigenvalues --- 0.08657 0.12248 0.12473 0.15963 0.15982 Eigenvalues --- 0.15995 0.15995 0.16009 0.16206 0.20898 Eigenvalues --- 0.21989 0.28507 0.29641 0.30483 0.34688 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34828 0.37636 Eigenvectors required to have negative eigenvalues: D2 D6 D10 D4 D11 1 -0.34167 -0.33861 0.33224 -0.33083 0.32444 D12 D9 D8 D3 D7 1 0.32068 -0.24239 -0.23864 0.23847 -0.23083 RFO step: Lambda0=4.351338951D-04 Lambda=-4.42617566D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04526100 RMS(Int)= 0.00137363 Iteration 2 RMS(Cart)= 0.00166558 RMS(Int)= 0.00048403 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00048403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06840 0.00052 0.00000 0.00100 0.00100 2.06940 R2 2.08927 0.00141 0.00000 0.00244 0.00244 2.09171 R3 2.08851 -0.00071 0.00000 -0.00163 -0.00163 2.08687 R4 2.69572 0.00474 0.00000 0.01072 0.01072 2.70643 R5 2.70747 0.00467 0.00000 0.01139 0.01139 2.71886 R6 1.89505 0.00180 0.00000 0.00269 0.00269 1.89774 R7 2.88312 0.00154 0.00000 0.00386 0.00386 2.88698 R8 2.09334 -0.00053 0.00000 -0.00125 -0.00125 2.09210 R9 2.08752 0.00099 0.00000 0.00181 0.00181 2.08933 R10 2.06899 0.00012 0.00000 0.00026 0.00026 2.06925 R11 2.07172 0.00010 0.00000 0.00022 0.00022 2.07194 R12 2.07371 -0.00012 0.00000 -0.00027 -0.00027 2.07344 A1 1.86854 0.00052 0.00000 0.00483 0.00483 1.87337 A2 1.86463 0.00069 0.00000 0.00242 0.00241 1.86704 A3 1.91631 0.00035 0.00000 0.00242 0.00242 1.91873 A4 1.85824 0.00105 0.00000 0.00431 0.00428 1.86252 A5 1.97764 -0.00027 0.00000 -0.00181 -0.00183 1.97581 A6 1.97204 -0.00214 0.00000 -0.01114 -0.01116 1.96089 A7 2.09818 0.00230 0.00000 0.01391 0.01186 2.11004 A8 2.08602 -0.00118 0.00000 0.00453 0.00248 2.08849 A9 2.07663 -0.00127 0.00000 0.00491 0.00285 2.07948 A10 1.94154 0.00144 0.00000 0.00544 0.00542 1.94696 A11 1.95099 -0.00102 0.00000 -0.00702 -0.00700 1.94398 A12 1.91456 0.00050 0.00000 0.00782 0.00781 1.92237 A13 1.90370 -0.00036 0.00000 -0.00352 -0.00352 1.90019 A14 1.90484 -0.00077 0.00000 -0.00070 -0.00074 1.90409 A15 1.84537 0.00014 0.00000 -0.00237 -0.00236 1.84301 A16 1.93842 0.00005 0.00000 0.00056 0.00056 1.93898 A17 1.93335 -0.00000 0.00000 -0.00011 -0.00012 1.93323 A18 1.93566 -0.00016 0.00000 -0.00087 -0.00087 1.93479 A19 1.88769 0.00002 0.00000 0.00019 0.00019 1.88788 A20 1.87937 0.00009 0.00000 0.00049 0.00049 1.87986 A21 1.88734 0.00002 0.00000 -0.00023 -0.00023 1.88711 D1 -3.09560 0.00012 0.00000 -0.05111 -0.05113 3.13645 D2 -0.18184 -0.00082 0.00000 0.06672 0.06674 -0.11510 D3 -1.00743 0.00084 0.00000 -0.04446 -0.04450 -1.05192 D4 1.90633 -0.00010 0.00000 0.07336 0.07338 1.97971 D5 1.10804 0.00040 0.00000 -0.04860 -0.04862 1.05942 D6 -2.26139 -0.00054 0.00000 0.06923 0.06926 -2.19213 D7 2.83143 0.00016 0.00000 0.07551 0.07556 2.90699 D8 -1.31892 -0.00001 0.00000 0.06987 0.06992 -1.24900 D9 0.72222 -0.00014 0.00000 0.06763 0.06765 0.78987 D10 -0.08354 0.00108 0.00000 -0.04164 -0.04166 -0.12520 D11 2.04930 0.00092 0.00000 -0.04727 -0.04730 2.00200 D12 -2.19275 0.00079 0.00000 -0.04951 -0.04957 -2.24232 D13 -3.11590 -0.00069 0.00000 -0.06474 -0.06474 3.10254 D14 -1.01777 -0.00064 0.00000 -0.06421 -0.06421 -1.08199 D15 1.07809 -0.00072 0.00000 -0.06515 -0.06515 1.01294 D16 1.00730 -0.00011 0.00000 -0.05706 -0.05705 0.95024 D17 3.10543 -0.00006 0.00000 -0.05653 -0.05652 3.04890 D18 -1.08189 -0.00014 0.00000 -0.05747 -0.05746 -1.13935 D19 -1.00099 0.00034 0.00000 -0.05194 -0.05194 -1.05294 D20 1.09714 0.00039 0.00000 -0.05141 -0.05141 1.04572 D21 -3.09018 0.00031 0.00000 -0.05235 -0.05235 3.14065 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.147634 0.001800 NO RMS Displacement 0.044936 0.001200 NO Predicted change in Energy=-1.443154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008664 -0.082235 0.009919 2 1 0 -0.100030 -0.164394 1.096487 3 1 0 1.089665 -0.146504 -0.219212 4 1 0 -0.315466 0.935538 -0.270463 5 7 0 -0.766612 -1.098175 -0.636582 6 6 0 -0.798783 -1.202166 -2.071216 7 6 0 -1.404952 -2.529289 -2.524248 8 1 0 -1.462120 -2.584046 -3.616384 9 1 0 -0.800955 -3.373325 -2.170792 10 1 0 -2.422048 -2.648837 -2.130406 11 1 0 -1.375451 -0.372236 -2.523229 12 1 0 0.223563 -1.112336 -2.482498 13 1 0 -1.218711 -1.804958 -0.084708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095077 0.000000 3 H 1.106885 1.773910 0.000000 4 H 1.104326 1.767714 1.774214 0.000000 5 N 1.432184 2.078414 2.127355 2.115080 0.000000 6 C 2.497467 3.405814 2.847908 2.836562 1.438758 7 C 3.795838 4.517220 4.148972 4.274523 2.453334 8 H 4.644603 5.470023 4.898366 4.989737 3.401583 9 H 4.030168 4.632888 4.218469 4.734263 2.744319 10 H 4.132408 4.687970 4.716615 4.554648 2.715977 11 H 2.901158 3.843467 3.381752 2.812258 2.111187 12 H 2.705445 3.716509 2.608722 3.062260 2.094769 13 H 2.117352 2.310438 2.845551 2.891483 1.004241 6 7 8 9 10 6 C 0.000000 7 C 1.527722 0.000000 8 H 2.176500 1.095001 0.000000 9 H 2.173442 1.096422 1.774777 0.000000 10 H 2.175167 1.097218 1.770252 1.776079 0.000000 11 H 1.107089 2.157255 2.468725 3.075840 2.536255 12 H 1.105628 2.159065 2.508616 2.501773 3.079621 13 H 2.117997 2.551606 3.624770 2.643112 2.518934 11 12 13 11 H 0.000000 12 H 1.762457 0.000000 13 H 2.832604 2.882582 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895183 -0.041265 0.065442 2 1 0 2.577464 0.813134 0.004713 3 1 0 2.075837 -0.539178 1.037369 4 1 0 2.202071 -0.755300 -0.719102 5 7 0 0.542989 0.400959 -0.099364 6 6 0 -0.549517 -0.534648 -0.066294 7 6 0 -1.894346 0.177465 0.068845 8 1 0 -2.722712 -0.538497 0.053540 9 1 0 -1.944488 0.738205 1.009695 10 1 0 -2.047606 0.882866 -0.757477 11 1 0 -0.568225 -1.165638 -0.975772 12 1 0 -0.424889 -1.235795 0.779445 13 1 0 0.343707 1.384178 -0.144828 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3534727 3.8554765 3.6086149 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7616942172 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.19D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 -0.008918 0.000679 0.000439 Ang= -1.03 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470533046 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000672398 0.001173381 0.000941816 2 1 -0.000202486 -0.000458272 -0.000167341 3 1 -0.000243982 -0.000392728 -0.000269149 4 1 -0.000116043 0.000062992 -0.000149318 5 7 -0.001160193 0.000791878 -0.001385197 6 6 -0.000248044 0.000015964 0.000414067 7 6 0.000286497 -0.000554824 0.000342821 8 1 0.000113456 0.000313919 0.000057259 9 1 -0.000240791 -0.000089487 0.000077797 10 1 -0.000018897 0.000164351 0.000043679 11 1 0.000152853 0.000414557 -0.000060025 12 1 0.000047683 -0.000475357 0.000202121 13 1 0.000957550 -0.000966372 -0.000048530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385197 RMS 0.000518640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061179 RMS 0.000331330 Search for a saddle point. Step number 4 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00766 0.00172 0.00230 0.01630 0.04422 Eigenvalues --- 0.05357 0.05718 0.05723 0.07230 0.07255 Eigenvalues --- 0.08656 0.12319 0.12604 0.15986 0.15988 Eigenvalues --- 0.15995 0.16006 0.16079 0.16251 0.20887 Eigenvalues --- 0.22028 0.28509 0.29673 0.30524 0.34687 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34840 0.37640 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D10 D11 1 0.35314 0.34507 0.33714 -0.31557 -0.30255 D12 D9 D8 D7 D3 1 -0.29539 0.26940 0.26223 0.24922 -0.23139 RFO step: Lambda0=6.090930691D-05 Lambda=-6.11683927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479892 RMS(Int)= 0.00015760 Iteration 2 RMS(Cart)= 0.00023449 RMS(Int)= 0.00008497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06940 -0.00011 0.00000 -0.00055 -0.00055 2.06885 R2 2.09171 -0.00016 0.00000 -0.00135 -0.00135 2.09036 R3 2.08687 0.00013 0.00000 0.00040 0.00040 2.08728 R4 2.70643 0.00049 0.00000 -0.00038 -0.00038 2.70606 R5 2.71886 -0.00106 0.00000 -0.00476 -0.00476 2.71410 R6 1.89774 0.00022 0.00000 -0.00082 -0.00082 1.89692 R7 2.88698 -0.00007 0.00000 -0.00076 -0.00076 2.88622 R8 2.09210 0.00026 0.00000 0.00075 0.00075 2.09285 R9 2.08933 -0.00007 0.00000 -0.00069 -0.00069 2.08864 R10 2.06925 -0.00008 0.00000 -0.00024 -0.00024 2.06901 R11 2.07194 -0.00004 0.00000 -0.00013 -0.00013 2.07181 R12 2.07344 0.00002 0.00000 0.00007 0.00007 2.07351 A1 1.87337 0.00048 0.00000 0.00203 0.00201 1.87538 A2 1.86704 0.00039 0.00000 0.00375 0.00375 1.87080 A3 1.91873 -0.00057 0.00000 -0.00371 -0.00372 1.91500 A4 1.86252 0.00034 0.00000 0.00301 0.00301 1.86552 A5 1.97581 -0.00063 0.00000 -0.00602 -0.00603 1.96978 A6 1.96089 0.00008 0.00000 0.00165 0.00166 1.96254 A7 2.11004 0.00063 0.00000 0.00203 0.00167 2.11172 A8 2.08849 -0.00015 0.00000 0.00314 0.00279 2.09128 A9 2.07948 -0.00052 0.00000 -0.00048 -0.00084 2.07864 A10 1.94696 -0.00057 0.00000 -0.00401 -0.00402 1.94294 A11 1.94398 0.00022 0.00000 0.00285 0.00286 1.94684 A12 1.92237 0.00002 0.00000 -0.00387 -0.00388 1.91849 A13 1.90019 0.00026 0.00000 0.00400 0.00400 1.90419 A14 1.90409 0.00012 0.00000 -0.00042 -0.00044 1.90366 A15 1.84301 -0.00001 0.00000 0.00179 0.00179 1.84480 A16 1.93898 -0.00048 0.00000 -0.00310 -0.00310 1.93587 A17 1.93323 0.00040 0.00000 0.00323 0.00323 1.93647 A18 1.93479 -0.00024 0.00000 -0.00200 -0.00201 1.93279 A19 1.88788 0.00014 0.00000 0.00157 0.00157 1.88945 A20 1.87986 0.00025 0.00000 0.00040 0.00040 1.88025 A21 1.88711 -0.00006 0.00000 -0.00002 -0.00002 1.88709 D1 3.13645 0.00037 0.00000 -0.01246 -0.01250 3.12396 D2 -0.11510 -0.00007 0.00000 0.03730 0.03732 -0.07779 D3 -1.05192 0.00017 0.00000 -0.01650 -0.01652 -1.06844 D4 1.97971 -0.00027 0.00000 0.03326 0.03329 2.01300 D5 1.05942 0.00021 0.00000 -0.01575 -0.01578 1.04364 D6 -2.19213 -0.00023 0.00000 0.03400 0.03403 -2.15810 D7 2.90699 0.00002 0.00000 0.03678 0.03676 2.94375 D8 -1.24900 0.00011 0.00000 0.04111 0.04109 -1.20791 D9 0.78987 0.00024 0.00000 0.04264 0.04261 0.83248 D10 -0.12520 0.00043 0.00000 -0.01295 -0.01292 -0.13811 D11 2.00200 0.00052 0.00000 -0.00861 -0.00859 1.99341 D12 -2.24232 0.00065 0.00000 -0.00708 -0.00707 -2.24939 D13 3.10254 0.00007 0.00000 0.00903 0.00903 3.11157 D14 -1.08199 0.00019 0.00000 0.01111 0.01111 -1.07088 D15 1.01294 0.00023 0.00000 0.01189 0.01189 1.02483 D16 0.95024 -0.00001 0.00000 0.00531 0.00531 0.95556 D17 3.04890 0.00012 0.00000 0.00739 0.00739 3.05629 D18 -1.13935 0.00015 0.00000 0.00817 0.00817 -1.13118 D19 -1.05294 -0.00020 0.00000 0.00125 0.00125 -1.05168 D20 1.04572 -0.00008 0.00000 0.00333 0.00333 1.04905 D21 3.14065 -0.00004 0.00000 0.00411 0.00411 -3.13842 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.046966 0.001800 NO RMS Displacement 0.014807 0.001200 NO Predicted change in Energy= 4.939529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005082 -0.078710 0.009156 2 1 0 -0.103501 -0.168912 1.094804 3 1 0 1.086086 -0.124115 -0.221026 4 1 0 -0.340319 0.932464 -0.270540 5 7 0 -0.745580 -1.111636 -0.639035 6 6 0 -0.789595 -1.206018 -2.071492 7 6 0 -1.409025 -2.527330 -2.522216 8 1 0 -1.467158 -2.579385 -3.614304 9 1 0 -0.815982 -3.379043 -2.168839 10 1 0 -2.427469 -2.633547 -2.127929 11 1 0 -1.359970 -0.367729 -2.516992 12 1 0 0.231992 -1.126183 -2.485729 13 1 0 -1.207798 -1.812820 -0.089194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094786 0.000000 3 H 1.106171 1.774410 0.000000 4 H 1.104539 1.770106 1.775793 0.000000 5 N 1.431985 2.075377 2.122482 2.116215 0.000000 6 C 2.496284 3.401727 2.848319 2.831675 1.436238 7 C 3.795166 4.511027 4.158906 4.264077 2.447595 8 H 4.642233 5.463116 4.905277 4.978314 3.395172 9 H 4.038565 4.632919 4.243395 4.734859 2.736127 10 H 4.124515 4.675603 4.720021 4.530179 2.713258 11 H 2.885884 3.829271 3.363629 2.788680 2.111302 12 H 2.715352 3.721443 2.619637 3.077763 2.089530 13 H 2.118463 2.307327 2.851492 2.884786 1.003808 6 7 8 9 10 6 C 0.000000 7 C 1.527321 0.000000 8 H 2.173821 1.094872 0.000000 9 H 2.175364 1.096353 1.775628 0.000000 10 H 2.173397 1.097257 1.770435 1.776042 0.000000 11 H 1.107487 2.160164 2.471235 3.079796 2.534729 12 H 1.105262 2.158119 2.504514 2.504805 3.077807 13 H 2.114854 2.543740 3.616807 2.632774 2.513490 11 12 13 11 H 0.000000 12 H 1.763681 0.000000 13 H 2.829425 2.878862 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895695 -0.040468 0.055613 2 1 0 2.571649 0.818547 -0.005514 3 1 0 2.087927 -0.545850 1.020626 4 1 0 2.191874 -0.746206 -0.740764 5 7 0 0.540199 0.400586 -0.081066 6 6 0 -0.548229 -0.536203 -0.058035 7 6 0 -1.893180 0.177913 0.059663 8 1 0 -2.719554 -0.540187 0.046027 9 1 0 -1.952112 0.751711 0.992011 10 1 0 -2.039422 0.871594 -0.777829 11 1 0 -0.554745 -1.174442 -0.963097 12 1 0 -0.431105 -1.228676 0.795409 13 1 0 0.338385 1.381955 -0.142852 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4577721 3.8626223 3.6119626 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.8550818771 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001532 0.000109 -0.000336 Ang= 0.18 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470534929 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000102603 0.000448977 0.000752973 2 1 0.000078260 -0.000038537 0.000041675 3 1 0.000013665 0.000078307 -0.000115646 4 1 -0.000013162 0.000159523 0.000032041 5 7 -0.000506110 0.000396613 -0.000397021 6 6 0.000431042 -0.000492999 0.000231242 7 6 -0.000386886 -0.000049715 -0.000376914 8 1 0.000021492 -0.000058661 -0.000024200 9 1 -0.000008372 0.000159491 0.000076646 10 1 -0.000040163 0.000004540 -0.000022002 11 1 0.000013897 0.000130221 -0.000146215 12 1 0.000129135 -0.000169795 -0.000452028 13 1 0.000164600 -0.000567965 0.000399448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752973 RMS 0.000278179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884314 RMS 0.000238264 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00593 0.00167 0.00248 0.01432 0.04465 Eigenvalues --- 0.05349 0.05717 0.05730 0.07234 0.07255 Eigenvalues --- 0.08652 0.12309 0.12552 0.15988 0.15989 Eigenvalues --- 0.15995 0.16012 0.16093 0.16262 0.20771 Eigenvalues --- 0.22038 0.28513 0.29768 0.30508 0.34681 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34820 0.34840 0.37646 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D7 D9 1 -0.40045 -0.38622 -0.38423 -0.33783 -0.33196 D8 D11 D12 D10 D5 1 -0.32436 0.20315 0.19555 0.18968 0.14752 RFO step: Lambda0=1.111866033D-06 Lambda=-4.29084380D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01104945 RMS(Int)= 0.00007563 Iteration 2 RMS(Cart)= 0.00009716 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06885 0.00004 0.00000 0.00010 0.00010 2.06894 R2 2.09036 0.00003 0.00000 -0.00021 -0.00021 2.09015 R3 2.08728 0.00014 0.00000 0.00009 0.00009 2.08737 R4 2.70606 0.00088 0.00000 0.00270 0.00270 2.70876 R5 2.71410 0.00074 0.00000 0.00328 0.00328 2.71738 R6 1.89692 0.00054 0.00000 0.00052 0.00052 1.89744 R7 2.88622 0.00022 0.00000 0.00095 0.00095 2.88717 R8 2.09285 0.00015 0.00000 0.00016 0.00016 2.09300 R9 2.08864 0.00028 0.00000 0.00065 0.00065 2.08929 R10 2.06901 0.00003 0.00000 0.00012 0.00012 2.06912 R11 2.07181 -0.00010 0.00000 -0.00024 -0.00024 2.07157 R12 2.07351 0.00003 0.00000 0.00006 0.00006 2.07357 A1 1.87538 0.00001 0.00000 0.00064 0.00064 1.87602 A2 1.87080 -0.00003 0.00000 0.00078 0.00078 1.87158 A3 1.91500 0.00003 0.00000 0.00076 0.00076 1.91576 A4 1.86552 -0.00007 0.00000 0.00060 0.00060 1.86612 A5 1.96978 -0.00004 0.00000 -0.00186 -0.00186 1.96792 A6 1.96254 0.00010 0.00000 -0.00074 -0.00074 1.96180 A7 2.11172 0.00053 0.00000 0.00096 0.00092 2.11263 A8 2.09128 -0.00038 0.00000 -0.00084 -0.00088 2.09040 A9 2.07864 -0.00016 0.00000 -0.00103 -0.00107 2.07757 A10 1.94294 0.00022 0.00000 0.00173 0.00173 1.94467 A11 1.94684 -0.00002 0.00000 -0.00044 -0.00044 1.94640 A12 1.91849 0.00019 0.00000 0.00339 0.00339 1.92187 A13 1.90419 -0.00023 0.00000 -0.00227 -0.00227 1.90191 A14 1.90366 -0.00016 0.00000 -0.00054 -0.00055 1.90311 A15 1.84480 -0.00001 0.00000 -0.00209 -0.00209 1.84271 A16 1.93587 0.00010 0.00000 0.00094 0.00094 1.93682 A17 1.93647 -0.00021 0.00000 -0.00125 -0.00125 1.93522 A18 1.93279 0.00003 0.00000 0.00007 0.00007 1.93286 A19 1.88945 0.00005 0.00000 0.00016 0.00016 1.88961 A20 1.88025 -0.00003 0.00000 -0.00002 -0.00002 1.88023 A21 1.88709 0.00006 0.00000 0.00012 0.00012 1.88721 D1 3.12396 0.00014 0.00000 0.02553 0.02553 -3.13369 D2 -0.07779 0.00006 0.00000 0.00782 0.00782 -0.06996 D3 -1.06844 0.00014 0.00000 0.02565 0.02565 -1.04279 D4 2.01300 0.00006 0.00000 0.00794 0.00794 2.02094 D5 1.04364 0.00009 0.00000 0.02452 0.02452 1.06816 D6 -2.15810 0.00000 0.00000 0.00681 0.00681 -2.15129 D7 2.94375 0.00027 0.00000 0.00670 0.00670 2.95046 D8 -1.20791 0.00011 0.00000 0.00469 0.00469 -1.20322 D9 0.83248 0.00020 0.00000 0.00397 0.00396 0.83645 D10 -0.13811 0.00036 0.00000 0.02428 0.02428 -0.11384 D11 1.99341 0.00020 0.00000 0.02227 0.02227 2.01567 D12 -2.24939 0.00029 0.00000 0.02154 0.02154 -2.22785 D13 3.11157 -0.00005 0.00000 -0.00874 -0.00874 3.10283 D14 -1.07088 -0.00006 0.00000 -0.00874 -0.00874 -1.07962 D15 1.02483 -0.00011 0.00000 -0.00938 -0.00938 1.01546 D16 0.95556 -0.00001 0.00000 -0.00776 -0.00776 0.94780 D17 3.05629 -0.00002 0.00000 -0.00777 -0.00776 3.04853 D18 -1.13118 -0.00006 0.00000 -0.00840 -0.00840 -1.13958 D19 -1.05168 0.00022 0.00000 -0.00375 -0.00375 -1.05543 D20 1.04905 0.00021 0.00000 -0.00375 -0.00375 1.04530 D21 -3.13842 0.00016 0.00000 -0.00438 -0.00438 3.14038 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.029633 0.001800 NO RMS Displacement 0.011049 0.001200 NO Predicted change in Energy=-2.098547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001905 -0.074524 0.011694 2 1 0 -0.092299 -0.175488 1.097789 3 1 0 1.079978 -0.109266 -0.233080 4 1 0 -0.356000 0.935784 -0.255319 5 7 0 -0.747769 -1.109118 -0.638140 6 6 0 -0.783616 -1.209895 -2.072133 7 6 0 -1.411998 -2.527376 -2.523377 8 1 0 -1.471403 -2.579442 -3.615458 9 1 0 -0.823502 -3.382130 -2.170139 10 1 0 -2.430727 -2.627561 -2.128167 11 1 0 -1.345406 -0.369423 -2.524582 12 1 0 0.239939 -1.138755 -2.484002 13 1 0 -1.202338 -1.815767 -0.088421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094838 0.000000 3 H 1.106058 1.774776 0.000000 4 H 1.104588 1.770697 1.776137 0.000000 5 N 1.433416 2.077199 2.122366 2.116993 0.000000 6 C 2.499689 3.405337 2.840156 2.843872 1.437976 7 C 3.800289 4.515067 4.159648 4.272318 2.450872 8 H 4.647740 5.467689 4.904263 4.989135 3.398517 9 H 4.047462 4.636439 4.252890 4.746523 2.742141 10 H 4.124888 4.678429 4.717861 4.528739 2.712599 11 H 2.887024 3.837898 3.346813 2.798579 2.112577 12 H 2.723554 3.723908 2.613841 3.102560 2.093716 13 H 2.119470 2.308635 2.853426 2.883605 1.004080 6 7 8 9 10 6 C 0.000000 7 C 1.527823 0.000000 8 H 2.174986 1.094933 0.000000 9 H 2.174811 1.096225 1.775678 0.000000 10 H 2.173911 1.097286 1.770495 1.776037 0.000000 11 H 1.107570 2.158981 2.467807 3.078054 2.536583 12 H 1.105604 2.158406 2.506883 2.502429 3.078249 13 H 2.116016 2.545458 3.618782 2.632596 2.515653 11 12 13 11 H 0.000000 12 H 1.762622 0.000000 13 H 2.836769 2.877032 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898518 -0.040867 0.053249 2 1 0 2.573503 0.820359 0.016467 3 1 0 2.084700 -0.568575 1.007307 4 1 0 2.199538 -0.727463 -0.757977 5 7 0 0.541413 0.400840 -0.080324 6 6 0 -0.549293 -0.535894 -0.054531 7 6 0 -1.895459 0.178036 0.056742 8 1 0 -2.722380 -0.539364 0.036261 9 1 0 -1.958925 0.748957 0.990407 10 1 0 -2.036400 0.874360 -0.779502 11 1 0 -0.555438 -1.177307 -0.957451 12 1 0 -0.436186 -1.227736 0.800409 13 1 0 0.339105 1.383247 -0.126417 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4785448 3.8535888 3.6032488 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7584322595 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002456 0.000262 0.000094 Ang= -0.28 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470568655 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000245911 -0.000115556 -0.000046527 2 1 -0.000009509 -0.000104347 -0.000067929 3 1 0.000010344 0.000090321 0.000008513 4 1 0.000126720 0.000153769 0.000076594 5 7 -0.000719483 0.000682776 -0.001008872 6 6 0.000248501 -0.000100224 0.000453077 7 6 -0.000234843 0.000059126 0.000152986 8 1 0.000156398 0.000036109 0.000052824 9 1 -0.000057111 -0.000051410 0.000059491 10 1 0.000000013 0.000049100 -0.000038867 11 1 0.000041254 0.000140770 0.000230992 12 1 0.000156417 -0.000249782 -0.000117723 13 1 0.000527209 -0.000590652 0.000245438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008872 RMS 0.000295733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789788 RMS 0.000178035 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00561 0.00112 0.00206 0.00778 0.04497 Eigenvalues --- 0.05370 0.05718 0.05734 0.07238 0.07253 Eigenvalues --- 0.08600 0.12132 0.12397 0.15982 0.15989 Eigenvalues --- 0.15995 0.16002 0.16096 0.16272 0.20596 Eigenvalues --- 0.22060 0.28530 0.30177 0.30438 0.34665 Eigenvalues --- 0.34798 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34819 0.34841 0.37571 Eigenvectors required to have negative eigenvalues: D11 D2 D10 D12 D4 1 0.29385 -0.29245 0.28437 0.28375 -0.28356 D6 D5 D3 D9 D7 1 -0.28331 0.26339 0.26314 -0.25853 -0.25790 RFO step: Lambda0=1.633092514D-05 Lambda=-1.89798798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08161918 RMS(Int)= 0.00349834 Iteration 2 RMS(Cart)= 0.00424225 RMS(Int)= 0.00003045 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00002899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06894 -0.00006 0.00000 -0.00121 -0.00121 2.06773 R2 2.09015 0.00001 0.00000 -0.00284 -0.00284 2.08731 R3 2.08737 0.00008 0.00000 0.00082 0.00082 2.08819 R4 2.70876 -0.00006 0.00000 -0.00153 -0.00153 2.70723 R5 2.71738 -0.00079 0.00000 -0.00941 -0.00941 2.70797 R6 1.89744 0.00031 0.00000 0.00024 0.00024 1.89768 R7 2.88717 -0.00009 0.00000 -0.00070 -0.00070 2.88647 R8 2.09300 -0.00001 0.00000 -0.00072 -0.00072 2.09229 R9 2.08929 0.00017 0.00000 0.00325 0.00325 2.09254 R10 2.06912 -0.00006 0.00000 -0.00073 -0.00073 2.06840 R11 2.07157 0.00003 0.00000 0.00022 0.00022 2.07179 R12 2.07357 -0.00002 0.00000 -0.00022 -0.00022 2.07335 A1 1.87602 0.00001 0.00000 0.00009 0.00005 1.87607 A2 1.87158 -0.00002 0.00000 0.00415 0.00415 1.87573 A3 1.91576 -0.00021 0.00000 -0.00487 -0.00489 1.91087 A4 1.86612 -0.00017 0.00000 0.00002 0.00003 1.86616 A5 1.96792 0.00007 0.00000 -0.00795 -0.00796 1.95996 A6 1.96180 0.00030 0.00000 0.00892 0.00893 1.97072 A7 2.11263 0.00024 0.00000 0.00139 0.00129 2.11392 A8 2.09040 -0.00021 0.00000 -0.00067 -0.00077 2.08963 A9 2.07757 -0.00004 0.00000 0.00103 0.00093 2.07851 A10 1.94467 -0.00023 0.00000 -0.00483 -0.00486 1.93981 A11 1.94640 -0.00006 0.00000 -0.01066 -0.01068 1.93572 A12 1.92187 0.00013 0.00000 0.01054 0.01056 1.93243 A13 1.90191 0.00012 0.00000 0.00080 0.00073 1.90265 A14 1.90311 0.00003 0.00000 0.00333 0.00333 1.90644 A15 1.84271 0.00004 0.00000 0.00136 0.00139 1.84410 A16 1.93682 -0.00014 0.00000 -0.00249 -0.00249 1.93433 A17 1.93522 0.00009 0.00000 0.00078 0.00078 1.93599 A18 1.93286 -0.00002 0.00000 -0.00007 -0.00007 1.93279 A19 1.88961 0.00002 0.00000 -0.00126 -0.00126 1.88835 A20 1.88023 0.00008 0.00000 0.00249 0.00249 1.88273 A21 1.88721 -0.00002 0.00000 0.00064 0.00064 1.88784 D1 -3.13369 0.00017 0.00000 0.08854 0.08853 -3.04516 D2 -0.06996 -0.00004 0.00000 0.11499 0.11497 0.04500 D3 -1.04279 0.00008 0.00000 0.08011 0.08014 -0.96266 D4 2.02094 -0.00013 0.00000 0.10655 0.10657 2.12751 D5 1.06816 0.00014 0.00000 0.08087 0.08087 1.14903 D6 -2.15129 -0.00007 0.00000 0.10732 0.10731 -2.04398 D7 2.95046 0.00013 0.00000 0.12655 0.12654 3.07699 D8 -1.20322 0.00008 0.00000 0.11659 0.11663 -1.08659 D9 0.83645 0.00016 0.00000 0.11838 0.11838 0.95482 D10 -0.11384 0.00035 0.00000 0.10037 0.10034 -0.01350 D11 2.01567 0.00029 0.00000 0.09041 0.09044 2.10611 D12 -2.22785 0.00038 0.00000 0.09220 0.09218 -2.13566 D13 3.10283 0.00000 0.00000 0.00567 0.00567 3.10850 D14 -1.07962 -0.00002 0.00000 0.00294 0.00294 -1.07668 D15 1.01546 0.00000 0.00000 0.00421 0.00421 1.01967 D16 0.94780 0.00015 0.00000 0.02187 0.02187 0.96966 D17 3.04853 0.00014 0.00000 0.01914 0.01914 3.06767 D18 -1.13958 0.00015 0.00000 0.02041 0.02041 -1.11917 D19 -1.05543 0.00003 0.00000 0.01802 0.01802 -1.03741 D20 1.04530 0.00001 0.00000 0.01529 0.01529 1.06059 D21 3.14038 0.00003 0.00000 0.01656 0.01656 -3.12625 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.254325 0.001800 NO RMS Displacement 0.081674 0.001200 NO Predicted change in Energy=-9.876099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026751 -0.055575 0.009727 2 1 0 -0.043933 -0.215086 1.092099 3 1 0 1.031386 0.020351 -0.297890 4 1 0 -0.490583 0.927681 -0.188112 5 7 0 -0.706529 -1.134474 -0.643142 6 6 0 -0.730936 -1.237725 -2.072203 7 6 0 -1.436525 -2.516209 -2.520239 8 1 0 -1.481853 -2.573461 -3.612348 9 1 0 -0.908864 -3.404082 -2.152507 10 1 0 -2.464690 -2.546770 -2.138494 11 1 0 -1.243694 -0.365920 -2.522655 12 1 0 0.297085 -1.225190 -2.483521 13 1 0 -1.137351 -1.856502 -0.094050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094198 0.000000 3 H 1.104557 1.773079 0.000000 4 H 1.105022 1.773233 1.775300 0.000000 5 N 1.432606 2.072528 2.114987 2.122774 0.000000 6 C 2.495554 3.395670 2.799415 2.880374 1.432995 7 C 3.800383 4.503717 4.178942 4.265443 2.442454 8 H 4.645051 5.455398 4.902026 4.996599 3.389394 9 H 4.082386 4.630903 4.350967 4.774723 2.733174 10 H 4.094442 4.661925 4.711739 4.446673 2.705880 11 H 2.826699 3.811644 3.205429 2.773206 2.100427 12 H 2.772932 3.731174 2.620602 3.244099 2.098205 13 H 2.118381 2.301469 2.875334 2.859866 1.004208 6 7 8 9 10 6 C 0.000000 7 C 1.527454 0.000000 8 H 2.172582 1.094548 0.000000 9 H 2.175135 1.096344 1.774650 0.000000 10 H 2.173453 1.097172 1.771702 1.776450 0.000000 11 H 1.107190 2.158919 2.473335 3.078887 2.528738 12 H 1.107324 2.161824 2.501341 2.512260 3.081074 13 H 2.112143 2.532018 3.607095 2.585431 2.533387 11 12 13 11 H 0.000000 12 H 1.764618 0.000000 13 H 2.851538 2.857574 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899100 -0.039521 0.016834 2 1 0 2.560737 0.828393 0.095767 3 1 0 2.099447 -0.689905 0.886838 4 1 0 2.199791 -0.605109 -0.883594 5 7 0 0.536693 0.400920 -0.030260 6 6 0 -0.545998 -0.537724 -0.016038 7 6 0 -1.895065 0.177790 0.018197 8 1 0 -2.718545 -0.542890 -0.004902 9 1 0 -1.994659 0.782361 0.927343 10 1 0 -2.004625 0.842139 -0.848073 11 1 0 -0.509542 -1.196483 -0.905182 12 1 0 -0.468467 -1.212007 0.858890 13 1 0 0.330789 1.383791 -0.029228 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7313884 3.8640859 3.6060454 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.9114324733 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.10D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 -0.007962 0.001371 -0.000805 Ang= -0.93 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470610078 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000381268 -0.000525888 0.000260586 2 1 0.000180433 0.000486511 0.000480334 3 1 0.000389333 -0.000042948 0.000117589 4 1 0.000011986 0.000440399 -0.000122193 5 7 -0.000052870 0.000104215 0.001784172 6 6 -0.000585628 0.000156091 -0.001381620 7 6 -0.000246940 0.000308200 -0.000594504 8 1 0.000119332 -0.000318241 -0.000143681 9 1 0.000057138 -0.000087234 0.000072733 10 1 0.000178808 0.000101344 -0.000047202 11 1 0.000095369 -0.000106983 -0.000447148 12 1 -0.000235637 -0.000202866 -0.000169490 13 1 0.000469944 -0.000312603 0.000190422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784172 RMS 0.000459825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724733 RMS 0.000455135 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00621 0.00132 0.00189 0.00750 0.04494 Eigenvalues --- 0.05319 0.05718 0.05734 0.07242 0.07251 Eigenvalues --- 0.08568 0.12064 0.12400 0.15977 0.15991 Eigenvalues --- 0.15996 0.16005 0.16093 0.16264 0.20580 Eigenvalues --- 0.22064 0.28532 0.30358 0.30466 0.34662 Eigenvalues --- 0.34792 0.34813 0.34813 0.34816 0.34816 Eigenvalues --- 0.34820 0.34842 0.37554 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D2 D6 1 -0.32171 -0.31612 -0.31175 0.30432 0.29614 D4 D3 D5 D1 D9 1 0.29590 -0.26684 -0.26659 -0.25841 0.24730 RFO step: Lambda0=2.187182577D-06 Lambda=-9.44979409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365165 RMS(Int)= 0.00010883 Iteration 2 RMS(Cart)= 0.00012414 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06773 0.00040 0.00000 0.00125 0.00125 2.06899 R2 2.08731 0.00034 0.00000 0.00111 0.00111 2.08842 R3 2.08819 0.00041 0.00000 0.00081 0.00081 2.08900 R4 2.70723 0.00070 0.00000 0.00235 0.00235 2.70959 R5 2.70797 0.00272 0.00000 0.01104 0.01104 2.71901 R6 1.89768 0.00013 0.00000 -0.00008 -0.00008 1.89760 R7 2.88647 0.00016 0.00000 0.00094 0.00094 2.88741 R8 2.09229 0.00005 0.00000 0.00003 0.00003 2.09232 R9 2.09254 -0.00016 0.00000 -0.00052 -0.00052 2.09202 R10 2.06840 0.00016 0.00000 0.00059 0.00059 2.06899 R11 2.07179 0.00012 0.00000 0.00023 0.00023 2.07202 R12 2.07335 -0.00019 0.00000 -0.00042 -0.00042 2.07293 A1 1.87607 -0.00037 0.00000 -0.00244 -0.00245 1.87362 A2 1.87573 -0.00035 0.00000 -0.00243 -0.00243 1.87329 A3 1.91087 0.00079 0.00000 0.00644 0.00644 1.91731 A4 1.86616 -0.00010 0.00000 -0.00132 -0.00132 1.86483 A5 1.95996 -0.00007 0.00000 0.00063 0.00062 1.96058 A6 1.97072 0.00004 0.00000 -0.00126 -0.00126 1.96947 A7 2.11392 0.00015 0.00000 -0.00002 -0.00002 2.11390 A8 2.08963 -0.00022 0.00000 -0.00142 -0.00142 2.08821 A9 2.07851 0.00007 0.00000 0.00149 0.00149 2.08000 A10 1.93981 0.00068 0.00000 0.00555 0.00554 1.94535 A11 1.93572 0.00021 0.00000 0.00571 0.00571 1.94143 A12 1.93243 -0.00016 0.00000 -0.00030 -0.00029 1.93215 A13 1.90265 -0.00042 0.00000 -0.00307 -0.00310 1.89955 A14 1.90644 -0.00041 0.00000 -0.00456 -0.00457 1.90187 A15 1.84410 0.00004 0.00000 -0.00400 -0.00402 1.84008 A16 1.93433 0.00035 0.00000 0.00373 0.00373 1.93806 A17 1.93599 -0.00009 0.00000 -0.00217 -0.00217 1.93382 A18 1.93279 -0.00016 0.00000 -0.00014 -0.00014 1.93265 A19 1.88835 -0.00017 0.00000 -0.00145 -0.00145 1.88690 A20 1.88273 -0.00000 0.00000 0.00008 0.00008 1.88280 A21 1.88784 0.00007 0.00000 -0.00009 -0.00010 1.88774 D1 -3.04516 -0.00009 0.00000 -0.01766 -0.01766 -3.06282 D2 0.04500 -0.00016 0.00000 -0.01639 -0.01639 0.02861 D3 -0.96266 -0.00006 0.00000 -0.01601 -0.01601 -0.97866 D4 2.12751 -0.00014 0.00000 -0.01474 -0.01474 2.11277 D5 1.14903 -0.00021 0.00000 -0.01820 -0.01820 1.13083 D6 -2.04398 -0.00029 0.00000 -0.01693 -0.01693 -2.06091 D7 3.07699 -0.00005 0.00000 -0.00064 -0.00065 3.07634 D8 -1.08659 0.00002 0.00000 0.00317 0.00318 -1.08340 D9 0.95482 0.00011 0.00000 0.00157 0.00157 0.95639 D10 -0.01350 0.00003 0.00000 -0.00182 -0.00183 -0.01533 D11 2.10611 0.00011 0.00000 0.00199 0.00201 2.10811 D12 -2.13566 0.00020 0.00000 0.00039 0.00039 -2.13527 D13 3.10850 0.00028 0.00000 0.03297 0.03297 3.14147 D14 -1.07668 0.00023 0.00000 0.03218 0.03217 -1.04451 D15 1.01967 0.00015 0.00000 0.03053 0.03053 1.05020 D16 0.96966 -0.00015 0.00000 0.02424 0.02425 0.99392 D17 3.06767 -0.00019 0.00000 0.02344 0.02345 3.09112 D18 -1.11917 -0.00027 0.00000 0.02180 0.02181 -1.09736 D19 -1.03741 0.00024 0.00000 0.03315 0.03315 -1.00427 D20 1.06059 0.00020 0.00000 0.03236 0.03235 1.09294 D21 -3.12625 0.00012 0.00000 0.03071 0.03070 -3.09554 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.047436 0.001800 NO RMS Displacement 0.013646 0.001200 NO Predicted change in Energy=-4.660803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022663 -0.055543 0.014081 2 1 0 -0.041058 -0.203641 1.098723 3 1 0 1.037085 0.018718 -0.290485 4 1 0 -0.484856 0.927276 -0.191982 5 7 0 -0.702071 -1.137566 -0.636735 6 6 0 -0.739007 -1.236654 -2.071683 7 6 0 -1.438617 -2.516872 -2.525797 8 1 0 -1.462982 -2.585238 -3.618251 9 1 0 -0.919100 -3.402193 -2.140377 10 1 0 -2.473709 -2.543173 -2.163596 11 1 0 -1.257582 -0.367421 -2.520485 12 1 0 0.285057 -1.217771 -2.491791 13 1 0 -1.123735 -1.862884 -0.084956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094861 0.000000 3 H 1.105143 1.772494 0.000000 4 H 1.105449 1.772526 1.775242 0.000000 5 N 1.433851 2.078695 2.116967 2.123337 0.000000 6 C 2.501716 3.406718 2.811251 2.877580 1.438839 7 C 3.809730 4.521212 4.189861 4.268315 2.452251 8 H 4.654858 5.472085 4.909679 5.003379 3.400613 9 H 4.079872 4.636105 4.353320 4.767507 2.727009 10 H 4.115604 4.694031 4.732600 4.459463 2.728687 11 H 2.836602 3.821704 3.222965 2.774036 2.109556 12 H 2.779363 3.745211 2.634426 3.237764 2.102876 13 H 2.118642 2.307894 2.872596 2.864369 1.004164 6 7 8 9 10 6 C 0.000000 7 C 1.527950 0.000000 8 H 2.175934 1.094862 0.000000 9 H 2.174100 1.096467 1.774072 0.000000 10 H 2.173621 1.096949 1.771824 1.776307 0.000000 11 H 1.107208 2.157068 2.483142 3.077157 2.517981 12 H 1.107048 2.158674 2.488879 2.518965 3.078180 13 H 2.118317 2.546479 3.622300 2.576064 2.570207 11 12 13 11 H 0.000000 12 H 1.761719 0.000000 13 H 2.861140 2.862468 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903211 -0.041714 0.017048 2 1 0 2.574475 0.821049 0.078418 3 1 0 2.105948 -0.680206 0.896006 4 1 0 2.195808 -0.623744 -0.876062 5 7 0 0.541058 0.403503 -0.030409 6 6 0 -0.549057 -0.535497 -0.016761 7 6 0 -1.900232 0.177058 0.018189 8 1 0 -2.724510 -0.543488 0.028285 9 1 0 -1.985948 0.805564 0.912546 10 1 0 -2.024119 0.818083 -0.863307 11 1 0 -0.517750 -1.199229 -0.902418 12 1 0 -0.474609 -1.208920 0.858746 13 1 0 0.339761 1.387284 -0.030210 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7341079 3.8434523 3.5878609 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.6871927099 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.16D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004465 -0.000433 0.000540 Ang= 0.52 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470636088 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000065035 -0.000094616 -0.000491215 2 1 -0.000224348 -0.000161003 -0.000105399 3 1 0.000119716 -0.000051936 0.000106037 4 1 0.000051875 0.000066177 -0.000088690 5 7 -0.000455842 0.000533955 -0.001411927 6 6 0.000347156 0.000147950 0.000287819 7 6 -0.000404687 0.000174722 0.000680539 8 1 0.000230346 0.000214331 0.000100794 9 1 0.000031806 -0.000155979 -0.000033044 10 1 0.000064745 -0.000127870 0.000053696 11 1 -0.000058665 0.000096259 0.000618805 12 1 0.000077974 -0.000142179 0.000401226 13 1 0.000284959 -0.000499811 -0.000118643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411927 RMS 0.000352325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125809 RMS 0.000359322 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00746 -0.00128 0.00166 0.00499 0.04550 Eigenvalues --- 0.05579 0.05727 0.05738 0.07243 0.07250 Eigenvalues --- 0.08705 0.11878 0.12399 0.15977 0.15990 Eigenvalues --- 0.15995 0.16031 0.16192 0.16370 0.20614 Eigenvalues --- 0.22132 0.28529 0.30287 0.30765 0.34685 Eigenvalues --- 0.34789 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34828 0.34842 0.37591 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D2 D6 1 -0.33784 -0.33349 -0.32768 0.29834 0.29231 D4 D3 D5 D1 D9 1 0.28686 -0.28164 -0.27619 -0.27016 0.23787 RFO step: Lambda0=2.202104988D-06 Lambda=-1.31915438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08740350 RMS(Int)= 0.01597677 Iteration 2 RMS(Cart)= 0.01431915 RMS(Int)= 0.00021309 Iteration 3 RMS(Cart)= 0.00019947 RMS(Int)= 0.00009689 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00008 0.00000 -0.00043 -0.00043 2.06856 R2 2.08842 0.00008 0.00000 0.00297 0.00297 2.09139 R3 2.08900 0.00005 0.00000 -0.00043 -0.00043 2.08857 R4 2.70959 -0.00050 0.00000 -0.01410 -0.01410 2.69549 R5 2.71901 -0.00213 0.00000 -0.03663 -0.03663 2.68238 R6 1.89760 0.00018 0.00000 -0.00072 -0.00072 1.89688 R7 2.88741 -0.00029 0.00000 -0.00492 -0.00492 2.88249 R8 2.09232 -0.00015 0.00000 -0.00489 -0.00489 2.08743 R9 2.09202 -0.00008 0.00000 -0.00065 -0.00065 2.09137 R10 2.06899 -0.00012 0.00000 -0.00139 -0.00139 2.06760 R11 2.07202 0.00013 0.00000 0.00272 0.00272 2.07474 R12 2.07293 -0.00004 0.00000 -0.00051 -0.00051 2.07242 A1 1.87362 0.00010 0.00000 -0.00164 -0.00162 1.87200 A2 1.87329 0.00013 0.00000 -0.00289 -0.00293 1.87036 A3 1.91731 -0.00042 0.00000 -0.00824 -0.00825 1.90906 A4 1.86483 -0.00001 0.00000 0.00015 0.00013 1.86496 A5 1.96058 0.00012 0.00000 0.01508 0.01507 1.97566 A6 1.96947 0.00009 0.00000 -0.00292 -0.00296 1.96651 A7 2.11390 -0.00013 0.00000 -0.00855 -0.00869 2.10521 A8 2.08821 0.00030 0.00000 0.00491 0.00477 2.09298 A9 2.08000 -0.00017 0.00000 0.00231 0.00218 2.08218 A10 1.94535 -0.00059 0.00000 -0.01011 -0.01017 1.93518 A11 1.94143 -0.00023 0.00000 -0.03182 -0.03182 1.90961 A12 1.93215 0.00003 0.00000 0.00402 0.00407 1.93621 A13 1.89955 0.00044 0.00000 0.01243 0.01204 1.91159 A14 1.90187 0.00031 0.00000 0.02119 0.02109 1.92296 A15 1.84008 0.00010 0.00000 0.00632 0.00605 1.84613 A16 1.93806 -0.00047 0.00000 -0.01178 -0.01183 1.92622 A17 1.93382 0.00015 0.00000 -0.00496 -0.00503 1.92879 A18 1.93265 0.00020 0.00000 0.01909 0.01910 1.95175 A19 1.88690 0.00007 0.00000 -0.00720 -0.00734 1.87956 A20 1.88280 0.00017 0.00000 0.00728 0.00730 1.89010 A21 1.88774 -0.00012 0.00000 -0.00249 -0.00249 1.88525 D1 -3.06282 -0.00006 0.00000 -0.06711 -0.06707 -3.12989 D2 0.02861 -0.00016 0.00000 -0.09806 -0.09804 -0.06943 D3 -0.97866 -0.00013 0.00000 -0.06500 -0.06501 -1.04367 D4 2.11277 -0.00024 0.00000 -0.09595 -0.09598 2.01679 D5 1.13083 0.00000 0.00000 -0.05583 -0.05583 1.07500 D6 -2.06091 -0.00010 0.00000 -0.08679 -0.08681 -2.14772 D7 3.07634 0.00003 0.00000 0.06481 0.06468 3.14102 D8 -1.08340 0.00002 0.00000 0.05135 0.05151 -1.03189 D9 0.95639 0.00001 0.00000 0.04195 0.04197 0.99836 D10 -0.01533 0.00012 0.00000 0.09554 0.09539 0.08006 D11 2.10811 0.00011 0.00000 0.08209 0.08222 2.19033 D12 -2.13527 0.00011 0.00000 0.07269 0.07268 -2.06260 D13 3.14147 -0.00004 0.00000 0.22764 0.22756 -2.91415 D14 -1.04451 -0.00016 0.00000 0.20745 0.20745 -0.83706 D15 1.05020 -0.00008 0.00000 0.21362 0.21360 1.26379 D16 0.99392 0.00034 0.00000 0.26592 0.26601 1.25992 D17 3.09112 0.00022 0.00000 0.24574 0.24590 -2.94616 D18 -1.09736 0.00030 0.00000 0.25191 0.25204 -0.84532 D19 -1.00427 -0.00018 0.00000 0.24056 0.24043 -0.76384 D20 1.09294 -0.00030 0.00000 0.22037 0.22032 1.31326 D21 -3.09554 -0.00022 0.00000 0.22654 0.22646 -2.86908 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.274791 0.001800 NO RMS Displacement 0.098423 0.001200 NO Predicted change in Energy=-5.567761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023123 -0.066510 -0.005979 2 1 0 -0.048527 -0.214755 1.078274 3 1 0 1.037819 0.057148 -0.295689 4 1 0 -0.526681 0.894735 -0.215629 5 7 0 -0.656271 -1.170764 -0.649673 6 6 0 -0.743866 -1.229287 -2.065214 7 6 0 -1.459758 -2.499418 -2.513494 8 1 0 -1.323015 -2.654543 -3.587901 9 1 0 -1.049276 -3.375788 -1.994964 10 1 0 -2.535776 -2.455793 -2.306167 11 1 0 -1.293110 -0.345490 -2.435922 12 1 0 0.260753 -1.174375 -2.526216 13 1 0 -0.982409 -1.948122 -0.104759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094636 0.000000 3 H 1.106717 1.772528 0.000000 4 H 1.105222 1.770250 1.776407 0.000000 5 N 1.426392 2.066182 2.122031 2.114586 0.000000 6 C 2.472240 3.375543 2.821443 2.824820 1.419456 7 C 3.777643 4.484647 4.206255 4.203700 2.425849 8 H 4.606278 5.417571 4.874984 4.960216 3.358472 9 H 3.995044 4.520888 4.362173 4.655804 2.612737 10 H 4.160884 4.760577 4.809103 4.430897 2.815637 11 H 2.755960 3.730369 3.189975 2.656177 2.068170 12 H 2.767588 3.742843 2.663781 3.200013 2.088627 13 H 2.114344 2.297013 2.852873 2.881288 1.003784 6 7 8 9 10 6 C 0.000000 7 C 1.525348 0.000000 8 H 2.164565 1.094127 0.000000 9 H 2.169258 1.097904 1.769909 0.000000 10 H 2.184791 1.096678 1.775707 1.775647 0.000000 11 H 1.104622 2.161757 2.580634 3.071906 2.452434 12 H 1.106706 2.171648 2.413792 2.616223 3.083995 13 H 2.101669 2.516702 3.570339 2.369721 2.741692 11 12 13 11 H 0.000000 12 H 1.763432 0.000000 13 H 2.845924 2.829768 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885051 -0.037765 -0.000885 2 1 0 2.549220 0.832354 -0.000644 3 1 0 2.141444 -0.646768 0.886921 4 1 0 2.140897 -0.643120 -0.889482 5 7 0 0.528283 0.402384 -0.007511 6 6 0 -0.536389 -0.536322 0.005134 7 6 0 -1.886701 0.173082 -0.004408 8 1 0 -2.688560 -0.531300 0.236389 9 1 0 -1.906968 0.971807 0.748600 10 1 0 -2.104569 0.621985 -0.980995 11 1 0 -0.457822 -1.192525 -0.879972 12 1 0 -0.463036 -1.205695 0.883404 13 1 0 0.319646 1.382601 0.049305 --------------------------------------------------------------------- Rotational constants (GHZ): 26.8444761 3.9114290 3.6481911 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 133.4695772091 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999723 0.023332 -0.002181 -0.002106 Ang= 2.70 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.469700380 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001717545 0.002036455 0.004473667 2 1 0.000379898 0.000663054 0.000441344 3 1 -0.000128943 -0.000219420 -0.000454235 4 1 -0.000061247 -0.000056645 -0.000560345 5 7 -0.002463108 0.000040921 0.010175084 6 6 -0.001496725 0.000835330 -0.005173129 7 6 -0.000022843 -0.001215910 -0.003270478 8 1 -0.001473473 -0.000692171 -0.000648462 9 1 0.000659024 0.000202672 -0.000893957 10 1 0.000882352 0.000356072 0.000774105 11 1 -0.000028917 0.000384708 -0.004018307 12 1 0.000557129 -0.001555799 -0.001499375 13 1 0.001479310 -0.000779267 0.000654088 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175084 RMS 0.002322160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014816008 RMS 0.002353010 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00784 0.00093 0.00232 0.00526 0.04555 Eigenvalues --- 0.05588 0.05729 0.05739 0.07243 0.07251 Eigenvalues --- 0.08752 0.11871 0.12402 0.15974 0.15987 Eigenvalues --- 0.15999 0.16036 0.16191 0.16373 0.20609 Eigenvalues --- 0.22152 0.28537 0.30366 0.31269 0.34707 Eigenvalues --- 0.34789 0.34813 0.34814 0.34816 0.34819 Eigenvalues --- 0.34838 0.34847 0.37591 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D2 D6 1 0.36165 0.36054 0.35077 -0.32156 -0.31427 D4 D3 D5 D1 D9 1 -0.30884 0.25517 0.24974 0.24245 -0.20926 RFO step: Lambda0=2.326606622D-04 Lambda=-1.69491813D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05577652 RMS(Int)= 0.00243502 Iteration 2 RMS(Cart)= 0.00254577 RMS(Int)= 0.00022973 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00022970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06856 0.00034 0.00000 0.00022 0.00022 2.06878 R2 2.09139 -0.00003 0.00000 -0.00275 -0.00275 2.08864 R3 2.08857 0.00009 0.00000 0.00085 0.00085 2.08942 R4 2.69549 0.00448 0.00000 0.01281 0.01281 2.70830 R5 2.68238 0.01482 0.00000 0.03627 0.03627 2.71865 R6 1.89688 0.00048 0.00000 0.00047 0.00047 1.89734 R7 2.88249 0.00229 0.00000 0.00542 0.00542 2.88792 R8 2.08743 0.00167 0.00000 0.00477 0.00477 2.09220 R9 2.09137 0.00105 0.00000 0.00157 0.00157 2.09294 R10 2.06760 0.00055 0.00000 0.00118 0.00118 2.06878 R11 2.07474 -0.00034 0.00000 -0.00175 -0.00175 2.07299 R12 2.07242 -0.00071 0.00000 -0.00078 -0.00078 2.07164 A1 1.87200 -0.00011 0.00000 0.00175 0.00176 1.87376 A2 1.87036 -0.00009 0.00000 0.00441 0.00438 1.87474 A3 1.90906 0.00158 0.00000 0.00676 0.00675 1.91581 A4 1.86496 0.00024 0.00000 0.00067 0.00064 1.86560 A5 1.97566 -0.00088 0.00000 -0.01418 -0.01419 1.96147 A6 1.96651 -0.00071 0.00000 0.00140 0.00137 1.96788 A7 2.10521 0.00145 0.00000 0.00739 0.00645 2.11167 A8 2.09298 -0.00131 0.00000 -0.00136 -0.00229 2.09068 A9 2.08218 -0.00018 0.00000 -0.00041 -0.00134 2.08083 A10 1.93518 0.00251 0.00000 0.00829 0.00828 1.94346 A11 1.90961 0.00124 0.00000 0.02431 0.02431 1.93392 A12 1.93621 0.00034 0.00000 0.00174 0.00177 1.93798 A13 1.91159 -0.00213 0.00000 -0.01090 -0.01113 1.90045 A14 1.92296 -0.00222 0.00000 -0.01914 -0.01921 1.90375 A15 1.84613 0.00012 0.00000 -0.00477 -0.00504 1.84109 A16 1.92622 0.00220 0.00000 0.01036 0.01035 1.93657 A17 1.92879 -0.00025 0.00000 0.00236 0.00232 1.93111 A18 1.95175 -0.00142 0.00000 -0.01345 -0.01344 1.93831 A19 1.87956 -0.00071 0.00000 0.00257 0.00251 1.88207 A20 1.89010 -0.00043 0.00000 -0.00366 -0.00363 1.88647 A21 1.88525 0.00060 0.00000 0.00211 0.00210 1.88735 D1 -3.12989 0.00025 0.00000 -0.01063 -0.01060 -3.14049 D2 -0.06943 -0.00028 0.00000 0.07022 0.07023 0.00080 D3 -1.04367 0.00064 0.00000 -0.01291 -0.01292 -1.05659 D4 2.01679 0.00010 0.00000 0.06794 0.06791 2.08470 D5 1.07500 -0.00025 0.00000 -0.02161 -0.02160 1.05340 D6 -2.14772 -0.00078 0.00000 0.05924 0.05922 -2.08850 D7 3.14102 -0.00023 0.00000 0.03424 0.03417 -3.10800 D8 -1.03189 -0.00047 0.00000 0.04189 0.04197 -0.98992 D9 0.99836 0.00062 0.00000 0.05171 0.05173 1.05009 D10 0.08006 0.00035 0.00000 -0.04606 -0.04616 0.03390 D11 2.19033 0.00011 0.00000 -0.03841 -0.03836 2.15198 D12 -2.06260 0.00120 0.00000 -0.02860 -0.02859 -2.09119 D13 -2.91415 -0.00032 0.00000 -0.11896 -0.11901 -3.03316 D14 -0.83706 0.00003 0.00000 -0.10772 -0.10773 -0.94479 D15 1.26379 -0.00033 0.00000 -0.11243 -0.11244 1.15136 D16 1.25992 -0.00208 0.00000 -0.14745 -0.14737 1.11255 D17 -2.94616 -0.00172 0.00000 -0.13621 -0.13610 -3.08226 D18 -0.84532 -0.00209 0.00000 -0.14092 -0.14080 -0.98612 D19 -0.76384 0.00029 0.00000 -0.12437 -0.12447 -0.88831 D20 1.31326 0.00064 0.00000 -0.11313 -0.11320 1.20006 D21 -2.86908 0.00028 0.00000 -0.11783 -0.11790 -2.98698 Item Value Threshold Converged? Maximum Force 0.014816 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.190606 0.001800 NO RMS Displacement 0.055631 0.001200 NO Predicted change in Energy=-8.455883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029222 -0.052038 0.012699 2 1 0 -0.064824 -0.188126 1.098375 3 1 0 1.032397 0.069534 -0.269763 4 1 0 -0.534471 0.904074 -0.217702 5 7 0 -0.641818 -1.173194 -0.636692 6 6 0 -0.725159 -1.243648 -2.071197 7 6 0 -1.459451 -2.504870 -2.524617 8 1 0 -1.423879 -2.608439 -3.613875 9 1 0 -0.998818 -3.399057 -2.086887 10 1 0 -2.512052 -2.479038 -2.219392 11 1 0 -1.249388 -0.357680 -2.478649 12 1 0 0.283054 -1.227326 -2.529319 13 1 0 -1.019605 -1.923154 -0.086316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094751 0.000000 3 H 1.105260 1.772593 0.000000 4 H 1.105673 1.773565 1.776019 0.000000 5 N 1.433169 2.076955 2.117075 2.121819 0.000000 6 C 2.499377 3.405343 2.838770 2.843328 1.438650 7 C 3.807875 4.520880 4.233347 4.218808 2.450743 8 H 4.651053 5.469026 4.938412 4.966163 3.396345 9 H 4.068281 4.618259 4.411224 4.714488 2.680481 10 H 4.127591 4.716437 4.781149 4.400344 2.776318 11 H 2.790885 3.771875 3.204408 2.686077 2.104045 12 H 2.817921 3.789607 2.710896 3.248813 2.107215 13 H 2.119372 2.307687 2.866212 2.871557 1.004031 6 7 8 9 10 6 C 0.000000 7 C 1.528219 0.000000 8 H 2.175021 1.094749 0.000000 9 H 2.172768 1.096978 1.771283 0.000000 10 H 2.177415 1.096266 1.773541 1.775914 0.000000 11 H 1.107146 2.157930 2.526875 3.076724 2.482275 12 H 1.107536 2.160663 2.448949 2.560343 3.078223 13 H 2.118533 2.545028 3.616175 2.486163 2.662033 11 12 13 11 H 0.000000 12 H 1.762734 0.000000 13 H 2.868234 2.854709 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902061 -0.041843 -0.009902 2 1 0 2.575091 0.821562 -0.003356 3 1 0 2.155354 -0.664056 0.867762 4 1 0 2.140945 -0.640828 -0.908047 5 7 0 0.540444 0.404784 0.012393 6 6 0 -0.547872 -0.536109 0.010547 7 6 0 -1.899542 0.176614 -0.011057 8 1 0 -2.721122 -0.538601 0.098247 9 1 0 -1.969849 0.897537 0.812768 10 1 0 -2.043696 0.719254 -0.952630 11 1 0 -0.483851 -1.209742 -0.865748 12 1 0 -0.502142 -1.198679 0.896857 13 1 0 0.338272 1.388094 0.029867 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7224854 3.8481119 3.5909280 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7195449644 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009488 0.001358 0.001895 Ang= -1.12 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470524602 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000374627 -0.000325620 -0.000214801 2 1 -0.000069745 -0.000022103 -0.000022649 3 1 0.000171247 0.000395608 0.000168549 4 1 -0.000072376 -0.000243387 -0.000022504 5 7 -0.000837018 0.000854375 -0.001721064 6 6 0.000202398 -0.000118427 0.000668673 7 6 -0.000101340 0.000095729 0.000193523 8 1 -0.000257574 0.000302563 -0.000031840 9 1 0.000311422 -0.000086660 -0.000303730 10 1 0.000082351 -0.000187383 0.000447301 11 1 0.000264315 -0.000126337 0.000277213 12 1 0.000052755 -0.000287269 0.000573465 13 1 -0.000121063 -0.000251090 -0.000012136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721064 RMS 0.000416996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830789 RMS 0.000328776 Search for a saddle point. Step number 10 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 2 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00849 0.00104 0.00156 0.00484 0.04565 Eigenvalues --- 0.05628 0.05731 0.05748 0.07247 0.07255 Eigenvalues --- 0.08792 0.11899 0.12407 0.15979 0.15990 Eigenvalues --- 0.15997 0.16043 0.16197 0.16409 0.20605 Eigenvalues --- 0.22147 0.28539 0.30371 0.31511 0.34724 Eigenvalues --- 0.34789 0.34813 0.34814 0.34817 0.34819 Eigenvalues --- 0.34841 0.34860 0.37594 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D2 D6 1 0.36159 0.35998 0.35108 -0.31096 -0.30826 D4 D3 D5 D1 D9 1 -0.30203 0.25850 0.25228 0.24957 -0.20634 RFO step: Lambda0=2.382173545D-06 Lambda=-4.62220023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06464896 RMS(Int)= 0.00281475 Iteration 2 RMS(Cart)= 0.00334194 RMS(Int)= 0.00013983 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00013973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 -0.00002 0.00000 -0.00005 -0.00005 2.06873 R2 2.08864 0.00016 0.00000 -0.00008 -0.00008 2.08856 R3 2.08942 -0.00017 0.00000 -0.00080 -0.00080 2.08862 R4 2.70830 -0.00002 0.00000 -0.00070 -0.00070 2.70759 R5 2.71865 -0.00183 0.00000 -0.01666 -0.01666 2.70200 R6 1.89734 0.00023 0.00000 0.00042 0.00042 1.89776 R7 2.88792 -0.00021 0.00000 -0.00290 -0.00290 2.88501 R8 2.09220 -0.00033 0.00000 -0.00197 -0.00197 2.09023 R9 2.09294 -0.00019 0.00000 -0.00177 -0.00177 2.09117 R10 2.06878 -0.00001 0.00000 -0.00011 -0.00011 2.06867 R11 2.07299 0.00008 0.00000 -0.00028 -0.00028 2.07271 R12 2.07164 0.00004 0.00000 0.00161 0.00161 2.07325 A1 1.87376 -0.00014 0.00000 0.00022 0.00022 1.87399 A2 1.87474 0.00008 0.00000 -0.00106 -0.00106 1.87368 A3 1.91581 -0.00015 0.00000 -0.00235 -0.00235 1.91346 A4 1.86560 -0.00013 0.00000 -0.00026 -0.00027 1.86533 A5 1.96147 0.00075 0.00000 0.00395 0.00395 1.96542 A6 1.96788 -0.00041 0.00000 -0.00060 -0.00060 1.96727 A7 2.11167 0.00021 0.00000 0.00502 0.00442 2.11609 A8 2.09068 0.00005 0.00000 -0.00240 -0.00299 2.08769 A9 2.08083 -0.00026 0.00000 -0.00263 -0.00322 2.07761 A10 1.94346 -0.00011 0.00000 -0.00241 -0.00241 1.94105 A11 1.93392 -0.00035 0.00000 -0.00248 -0.00248 1.93145 A12 1.93798 0.00002 0.00000 -0.00601 -0.00601 1.93197 A13 1.90045 0.00027 0.00000 0.00533 0.00532 1.90577 A14 1.90375 0.00007 0.00000 0.00298 0.00296 1.90671 A15 1.84109 0.00012 0.00000 0.00316 0.00314 1.84423 A16 1.93657 -0.00016 0.00000 -0.00289 -0.00290 1.93367 A17 1.93111 -0.00000 0.00000 0.00463 0.00463 1.93574 A18 1.93831 -0.00001 0.00000 -0.00578 -0.00579 1.93252 A19 1.88207 0.00006 0.00000 0.00512 0.00512 1.88719 A20 1.88647 0.00011 0.00000 -0.00109 -0.00112 1.88535 A21 1.88735 0.00001 0.00000 0.00027 0.00028 1.88763 D1 -3.14049 -0.00013 0.00000 0.08868 0.08868 -3.05181 D2 0.00080 -0.00015 0.00000 0.02404 0.02405 0.02485 D3 -1.05659 0.00007 0.00000 0.08991 0.08991 -0.96668 D4 2.08470 0.00005 0.00000 0.02528 0.02528 2.10998 D5 1.05340 0.00015 0.00000 0.09203 0.09202 1.14543 D6 -2.08850 0.00013 0.00000 0.02740 0.02740 -2.06110 D7 -3.10800 0.00000 0.00000 -0.06772 -0.06771 3.10748 D8 -0.98992 0.00003 0.00000 -0.06429 -0.06429 -1.05421 D9 1.05009 -0.00003 0.00000 -0.06566 -0.06566 0.98444 D10 0.03390 0.00002 0.00000 -0.00345 -0.00345 0.03045 D11 2.15198 0.00005 0.00000 -0.00002 -0.00003 2.15195 D12 -2.09119 -0.00001 0.00000 -0.00138 -0.00139 -2.09259 D13 -3.03316 -0.00037 0.00000 -0.16388 -0.16387 3.08615 D14 -0.94479 -0.00041 0.00000 -0.15631 -0.15631 -1.10110 D15 1.15136 -0.00040 0.00000 -0.15671 -0.15672 0.99464 D16 1.11255 -0.00004 0.00000 -0.16282 -0.16280 0.94975 D17 -3.08226 -0.00008 0.00000 -0.15525 -0.15524 3.04569 D18 -0.98612 -0.00007 0.00000 -0.15564 -0.15564 -1.14176 D19 -0.88831 -0.00036 0.00000 -0.17102 -0.17103 -1.05934 D20 1.20006 -0.00040 0.00000 -0.16346 -0.16346 1.03660 D21 -2.98698 -0.00039 0.00000 -0.16385 -0.16387 3.13234 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.186024 0.001800 NO RMS Displacement 0.064606 0.001200 NO Predicted change in Energy=-2.930716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034316 -0.051437 0.008382 2 1 0 -0.055750 -0.205477 1.092004 3 1 0 1.025558 0.041706 -0.290775 4 1 0 -0.512150 0.924117 -0.195435 5 7 0 -0.697728 -1.139925 -0.645823 6 6 0 -0.719700 -1.245831 -2.071563 7 6 0 -1.444154 -2.512537 -2.520324 8 1 0 -1.506180 -2.558532 -3.612290 9 1 0 -0.918198 -3.409142 -2.170318 10 1 0 -2.465690 -2.537729 -2.120952 11 1 0 -1.215355 -0.364941 -2.520806 12 1 0 0.309047 -1.250122 -2.479264 13 1 0 -1.108621 -1.873114 -0.096168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094725 0.000000 3 H 1.105216 1.772683 0.000000 4 H 1.105248 1.772507 1.775467 0.000000 5 N 1.432797 2.074939 2.119440 2.120745 0.000000 6 C 2.494494 3.395780 2.806222 2.876040 1.429836 7 C 3.799870 4.505453 4.194582 4.252567 2.440280 8 H 4.643402 5.456281 4.919695 4.979140 3.386143 9 H 4.099044 4.652959 4.383973 4.779348 2.742633 10 H 4.077658 4.644383 4.710822 4.416821 2.693613 11 H 2.808902 3.797697 3.187489 2.750184 2.093824 12 H 2.782647 3.738758 2.640395 3.258458 2.094574 13 H 2.117444 2.302456 2.873870 2.861841 1.004251 6 7 8 9 10 6 C 0.000000 7 C 1.526683 0.000000 8 H 2.171537 1.094693 0.000000 9 H 2.174642 1.096829 1.774414 0.000000 10 H 2.172537 1.097118 1.773466 1.776662 0.000000 11 H 1.106102 2.159749 2.467338 3.078685 2.538549 12 H 1.106598 2.160808 2.508134 2.502588 3.079851 13 H 2.108774 2.529422 3.604298 2.587999 2.526480 11 12 13 11 H 0.000000 12 H 1.763256 0.000000 13 H 2.857419 2.842014 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898748 -0.038771 0.008091 2 1 0 2.562488 0.828505 0.083630 3 1 0 2.116091 -0.696630 0.869187 4 1 0 2.186598 -0.595920 -0.902019 5 7 0 0.534974 0.399696 -0.019724 6 6 0 -0.545513 -0.536669 -0.005546 7 6 0 -1.894983 0.177139 0.007599 8 1 0 -2.716789 -0.544582 -0.038309 9 1 0 -2.014128 0.772319 0.921163 10 1 0 -1.986303 0.850752 -0.853549 11 1 0 -0.495542 -1.203701 -0.886472 12 1 0 -0.475667 -1.201030 0.876669 13 1 0 0.328922 1.382220 0.006901 --------------------------------------------------------------------- Rotational constants (GHZ): 26.8243138 3.8659758 3.6083269 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.9772444671 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.07D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999811 -0.019352 0.001584 -0.000602 Ang= -2.23 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470589088 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000190145 0.000003785 0.000403137 2 1 0.000001753 0.000202206 0.000071071 3 1 0.000085614 -0.000360626 -0.000056286 4 1 0.000195367 0.000315512 -0.000178084 5 7 -0.000980396 0.000306045 0.004762506 6 6 0.000188384 0.000375108 -0.002447575 7 6 -0.000030018 -0.000168239 -0.000698295 8 1 0.000037455 -0.000406536 -0.000011717 9 1 -0.000176228 0.000084295 0.000073162 10 1 0.000117691 0.000187846 -0.000268809 11 1 -0.000348598 0.000130409 -0.000804940 12 1 0.000267945 -0.000197241 -0.001131118 13 1 0.000831176 -0.000472564 0.000286950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762506 RMS 0.000940259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005272984 RMS 0.000784541 Search for a saddle point. Step number 11 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 2 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01103 0.00032 0.00249 0.00302 0.04573 Eigenvalues --- 0.05629 0.05726 0.05751 0.07238 0.07254 Eigenvalues --- 0.08798 0.11944 0.12389 0.15938 0.15990 Eigenvalues --- 0.15992 0.16039 0.16191 0.16399 0.20622 Eigenvalues --- 0.22158 0.28540 0.30367 0.31986 0.34731 Eigenvalues --- 0.34792 0.34812 0.34813 0.34817 0.34818 Eigenvalues --- 0.34831 0.34894 0.37577 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D2 D6 1 -0.41768 -0.41191 -0.40773 0.31618 0.31056 D4 D3 D5 D1 D9 1 0.30725 -0.22697 -0.22365 -0.21804 0.12354 RFO step: Lambda0=6.134118558D-05 Lambda=-2.14363610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02557606 RMS(Int)= 0.00041598 Iteration 2 RMS(Cart)= 0.00061420 RMS(Int)= 0.00010605 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06873 0.00004 0.00000 -0.00012 -0.00012 2.06861 R2 2.08856 0.00007 0.00000 0.00002 0.00002 2.08857 R3 2.08862 0.00023 0.00000 0.00041 0.00041 2.08902 R4 2.70759 0.00027 0.00000 0.00023 0.00023 2.70782 R5 2.70200 0.00527 0.00000 0.01228 0.01228 2.71428 R6 1.89776 0.00016 0.00000 0.00004 0.00004 1.89780 R7 2.88501 0.00054 0.00000 0.00157 0.00157 2.88658 R8 2.09023 0.00059 0.00000 0.00156 0.00156 2.09179 R9 2.09117 0.00067 0.00000 0.00105 0.00105 2.09222 R10 2.06867 0.00003 0.00000 0.00006 0.00006 2.06873 R11 2.07271 -0.00013 0.00000 -0.00021 -0.00021 2.07250 R12 2.07325 -0.00021 0.00000 -0.00071 -0.00071 2.07254 A1 1.87399 0.00002 0.00000 -0.00002 -0.00002 1.87397 A2 1.87368 -0.00011 0.00000 0.00078 0.00078 1.87446 A3 1.91346 0.00033 0.00000 0.00094 0.00094 1.91440 A4 1.86533 0.00004 0.00000 0.00017 0.00017 1.86550 A5 1.96542 -0.00061 0.00000 -0.00190 -0.00190 1.96352 A6 1.96727 0.00033 0.00000 0.00011 0.00011 1.96738 A7 2.11609 -0.00036 0.00000 -0.00189 -0.00234 2.11375 A8 2.08769 -0.00007 0.00000 0.00251 0.00206 2.08975 A9 2.07761 0.00041 0.00000 0.00249 0.00204 2.07965 A10 1.94105 0.00036 0.00000 0.00107 0.00107 1.94212 A11 1.93145 0.00042 0.00000 0.00349 0.00349 1.93494 A12 1.93197 0.00039 0.00000 0.00392 0.00392 1.93589 A13 1.90577 -0.00056 0.00000 -0.00367 -0.00368 1.90210 A14 1.90671 -0.00062 0.00000 -0.00377 -0.00378 1.90293 A15 1.84423 -0.00004 0.00000 -0.00132 -0.00134 1.84288 A16 1.93367 0.00050 0.00000 0.00208 0.00208 1.93575 A17 1.93574 -0.00000 0.00000 -0.00164 -0.00164 1.93411 A18 1.93252 -0.00018 0.00000 0.00138 0.00138 1.93390 A19 1.88719 -0.00022 0.00000 -0.00187 -0.00187 1.88532 A20 1.88535 -0.00015 0.00000 0.00002 0.00001 1.88536 A21 1.88763 0.00005 0.00000 -0.00005 -0.00005 1.88758 D1 -3.05181 0.00010 0.00000 -0.07296 -0.07296 -3.12477 D2 0.02485 -0.00020 0.00000 -0.01660 -0.01660 0.00825 D3 -0.96668 -0.00004 0.00000 -0.07357 -0.07357 -1.04025 D4 2.10998 -0.00034 0.00000 -0.01721 -0.01721 2.09277 D5 1.14543 -0.00020 0.00000 -0.07467 -0.07467 1.07076 D6 -2.06110 -0.00049 0.00000 -0.01830 -0.01830 -2.07940 D7 3.10748 -0.00016 0.00000 0.03762 0.03762 -3.13809 D8 -1.05421 -0.00033 0.00000 0.03607 0.03607 -1.01814 D9 0.98444 0.00011 0.00000 0.03899 0.03899 1.02343 D10 0.03045 0.00015 0.00000 -0.01843 -0.01843 0.01202 D11 2.15195 -0.00002 0.00000 -0.01997 -0.01997 2.13197 D12 -2.09259 0.00043 0.00000 -0.01706 -0.01705 -2.10964 D13 3.08615 0.00016 0.00000 0.05060 0.05060 3.13675 D14 -1.10110 0.00020 0.00000 0.04854 0.04854 -1.05255 D15 0.99464 0.00015 0.00000 0.04831 0.04831 1.04295 D16 0.94975 -0.00023 0.00000 0.04800 0.04801 0.99775 D17 3.04569 -0.00019 0.00000 0.04595 0.04595 3.09164 D18 -1.14176 -0.00024 0.00000 0.04572 0.04572 -1.09605 D19 -1.05934 0.00046 0.00000 0.05366 0.05366 -1.00568 D20 1.03660 0.00051 0.00000 0.05161 0.05160 1.08820 D21 3.13234 0.00045 0.00000 0.05138 0.05137 -3.09948 Item Value Threshold Converged? Maximum Force 0.005273 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.064203 0.001800 NO RMS Displacement 0.025590 0.001200 NO Predicted change in Energy=-8.053155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031296 -0.051389 0.011669 2 1 0 -0.082557 -0.182920 1.097191 3 1 0 1.036032 0.043292 -0.259200 4 1 0 -0.510184 0.915936 -0.227075 5 7 0 -0.666112 -1.158868 -0.639294 6 6 0 -0.720786 -1.245598 -2.071965 7 6 0 -1.450036 -2.509636 -2.523289 8 1 0 -1.492532 -2.567239 -3.615674 9 1 0 -0.938010 -3.407200 -2.155868 10 1 0 -2.478471 -2.522995 -2.142516 11 1 0 -1.231783 -0.362445 -2.501166 12 1 0 0.297145 -1.241155 -2.507383 13 1 0 -1.074646 -1.892745 -0.088764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094662 0.000000 3 H 1.105226 1.772627 0.000000 4 H 1.105464 1.773141 1.775760 0.000000 5 N 1.432918 2.075666 2.118243 2.121096 0.000000 6 C 2.498612 3.402965 2.834389 2.849597 1.436335 7 C 3.805499 4.515693 4.221857 4.229712 2.447151 8 H 4.649982 5.466635 4.947163 4.957834 3.394895 9 H 4.096562 4.659418 4.404553 4.753187 2.725605 10 H 4.091212 4.659620 4.741776 4.401059 2.721243 11 H 2.802189 3.781682 3.214657 2.706742 2.102580 12 H 2.805181 3.775842 2.692598 3.241084 2.103423 13 H 2.118787 2.305262 2.869190 2.868177 1.004270 6 7 8 9 10 6 C 0.000000 7 C 1.527512 0.000000 8 H 2.173790 1.094727 0.000000 9 H 2.174109 1.096718 1.773150 0.000000 10 H 2.173978 1.096743 1.773197 1.776236 0.000000 11 H 1.106929 2.158369 2.484197 3.078323 2.520088 12 H 1.107155 2.159153 2.487921 2.518119 3.079008 13 H 2.115916 2.539367 3.615060 2.566157 2.566288 11 12 13 11 H 0.000000 12 H 1.763460 0.000000 13 H 2.861153 2.855888 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901320 -0.040849 -0.001392 2 1 0 2.571065 0.824865 0.014934 3 1 0 2.144669 -0.662944 0.879122 4 1 0 2.154834 -0.638073 -0.896436 5 7 0 0.538814 0.402806 0.000281 6 6 0 -0.547581 -0.536768 0.001835 7 6 0 -1.897922 0.177278 -0.001540 8 1 0 -2.721347 -0.544099 -0.005290 9 1 0 -2.005978 0.810879 0.887090 10 1 0 -1.999995 0.813361 -0.889134 11 1 0 -0.491703 -1.205496 -0.878489 12 1 0 -0.493350 -1.202297 0.884967 13 1 0 0.335199 1.386190 0.007846 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7552139 3.8535510 3.5959005 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7953018360 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 0.008584 -0.000649 0.000488 Ang= 0.99 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470666647 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000154046 -0.000198950 -0.000023500 2 1 -0.000009061 0.000077438 0.000059666 3 1 0.000144653 0.000141387 0.000068110 4 1 -0.000026775 0.000000251 -0.000053449 5 7 -0.000309212 0.000164357 -0.000084825 6 6 -0.000042630 -0.000021801 -0.000069325 7 6 0.000006652 -0.000021136 -0.000029371 8 1 0.000029317 -0.000022244 -0.000003974 9 1 -0.000004331 -0.000032331 0.000011915 10 1 0.000012782 0.000026766 -0.000012719 11 1 -0.000024235 0.000027589 0.000116280 12 1 0.000001844 -0.000029917 0.000037049 13 1 0.000066951 -0.000111410 -0.000015855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309212 RMS 0.000087531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253492 RMS 0.000064578 Search for a saddle point. Step number 12 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 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01055 0.00093 0.00205 0.00260 0.04575 Eigenvalues --- 0.05646 0.05724 0.05759 0.07238 0.07258 Eigenvalues --- 0.08888 0.11815 0.12385 0.15933 0.15991 Eigenvalues --- 0.15994 0.16039 0.16206 0.16435 0.20641 Eigenvalues --- 0.22163 0.28538 0.30380 0.31779 0.34741 Eigenvalues --- 0.34794 0.34812 0.34813 0.34816 0.34818 Eigenvalues --- 0.34831 0.34892 0.37592 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D2 D6 1 -0.40706 -0.40159 -0.39632 0.34661 0.34073 D4 D3 D5 D1 D9 1 0.33643 -0.19486 -0.19056 -0.18468 0.13192 RFO step: Lambda0=5.678299638D-07 Lambda=-4.76321927D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746327 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06861 0.00005 0.00000 0.00014 0.00014 2.06876 R2 2.08857 0.00014 0.00000 0.00052 0.00052 2.08910 R3 2.08902 0.00002 0.00000 -0.00005 -0.00005 2.08898 R4 2.70782 0.00015 0.00000 0.00037 0.00037 2.70820 R5 2.71428 -0.00004 0.00000 -0.00074 -0.00074 2.71354 R6 1.89780 0.00005 0.00000 0.00004 0.00004 1.89783 R7 2.88658 0.00003 0.00000 0.00009 0.00009 2.88667 R8 2.09179 -0.00001 0.00000 0.00007 0.00007 2.09186 R9 2.09222 -0.00001 0.00000 -0.00031 -0.00031 2.09191 R10 2.06873 0.00000 0.00000 0.00004 0.00004 2.06877 R11 2.07250 0.00003 0.00000 0.00005 0.00005 2.07255 R12 2.07254 -0.00002 0.00000 0.00001 0.00001 2.07255 A1 1.87397 -0.00010 0.00000 -0.00011 -0.00011 1.87386 A2 1.87446 -0.00002 0.00000 -0.00075 -0.00075 1.87371 A3 1.91440 0.00008 0.00000 0.00047 0.00047 1.91487 A4 1.86550 -0.00007 0.00000 -0.00057 -0.00057 1.86493 A5 1.96352 0.00025 0.00000 0.00253 0.00253 1.96605 A6 1.96738 -0.00015 0.00000 -0.00168 -0.00167 1.96571 A7 2.11375 -0.00003 0.00000 -0.00012 -0.00012 2.11363 A8 2.08975 0.00006 0.00000 0.00027 0.00027 2.09002 A9 2.07965 -0.00003 0.00000 -0.00014 -0.00014 2.07952 A10 1.94212 0.00011 0.00000 0.00050 0.00050 1.94262 A11 1.93494 -0.00010 0.00000 -0.00014 -0.00014 1.93480 A12 1.93589 -0.00005 0.00000 -0.00161 -0.00161 1.93428 A13 1.90210 0.00004 0.00000 0.00077 0.00077 1.90287 A14 1.90293 -0.00005 0.00000 0.00009 0.00009 1.90302 A15 1.84288 0.00005 0.00000 0.00042 0.00042 1.84330 A16 1.93575 0.00001 0.00000 0.00001 0.00001 1.93576 A17 1.93411 0.00003 0.00000 -0.00000 -0.00000 1.93411 A18 1.93390 -0.00003 0.00000 0.00018 0.00018 1.93408 A19 1.88532 -0.00002 0.00000 0.00001 0.00001 1.88533 A20 1.88536 0.00001 0.00000 -0.00016 -0.00016 1.88520 A21 1.88758 0.00000 0.00000 -0.00005 -0.00005 1.88753 D1 -3.12477 -0.00006 0.00000 -0.01241 -0.01241 -3.13718 D2 0.00825 -0.00010 0.00000 -0.01075 -0.01075 -0.00250 D3 -1.04025 0.00003 0.00000 -0.01059 -0.01059 -1.05084 D4 2.09277 -0.00001 0.00000 -0.00893 -0.00893 2.08385 D5 1.07076 0.00002 0.00000 -0.01069 -0.01069 1.06007 D6 -2.07940 -0.00003 0.00000 -0.00903 -0.00904 -2.08844 D7 -3.13809 -0.00005 0.00000 -0.00964 -0.00964 3.13545 D8 -1.01814 -0.00000 0.00000 -0.00841 -0.00841 -1.02655 D9 1.02343 -0.00003 0.00000 -0.00898 -0.00898 1.01444 D10 0.01202 -0.00001 0.00000 -0.01129 -0.01129 0.00073 D11 2.13197 0.00004 0.00000 -0.01006 -0.01006 2.12191 D12 -2.10964 0.00001 0.00000 -0.01064 -0.01064 -2.12028 D13 3.13675 0.00001 0.00000 0.00641 0.00641 -3.14003 D14 -1.05255 0.00001 0.00000 0.00643 0.00643 -1.04612 D15 1.04295 0.00001 0.00000 0.00649 0.00649 1.04944 D16 0.99775 0.00004 0.00000 0.00572 0.00572 1.00348 D17 3.09164 0.00004 0.00000 0.00575 0.00575 3.09738 D18 -1.09605 0.00004 0.00000 0.00580 0.00580 -1.09024 D19 -1.00568 -0.00001 0.00000 0.00477 0.00477 -1.00091 D20 1.08820 -0.00001 0.00000 0.00479 0.00479 1.09299 D21 -3.09948 -0.00001 0.00000 0.00485 0.00485 -3.09463 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.021880 0.001800 NO RMS Displacement 0.007464 0.001200 NO Predicted change in Energy=-2.097675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027693 -0.053371 0.011376 2 1 0 -0.087566 -0.179220 1.097207 3 1 0 1.042380 0.034084 -0.252123 4 1 0 -0.498606 0.916001 -0.234703 5 7 0 -0.667719 -1.158236 -0.639364 6 6 0 -0.726089 -1.242985 -2.071616 7 6 0 -1.448450 -2.510803 -2.523579 8 1 0 -1.487866 -2.569680 -3.616030 9 1 0 -0.933308 -3.405694 -2.153917 10 1 0 -2.477854 -2.528595 -2.145604 11 1 0 -1.242959 -0.361753 -2.497814 12 1 0 0.291066 -1.231848 -2.508310 13 1 0 -1.078573 -1.890861 -0.088857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094738 0.000000 3 H 1.105503 1.772842 0.000000 4 H 1.105439 1.772695 1.775590 0.000000 5 N 1.433116 2.076230 2.120382 2.120097 0.000000 6 C 2.498359 3.403050 2.840588 2.843804 1.435945 7 C 3.805722 4.516457 4.223765 4.228965 2.447293 8 H 4.649946 5.467152 4.949505 4.956005 3.394902 9 H 4.092274 4.657813 4.399117 4.748621 2.723137 10 H 4.096655 4.663567 4.748119 4.408424 2.724560 11 H 2.804996 3.780532 3.228402 2.703403 2.102171 12 H 2.799863 3.775069 2.693962 3.225853 2.101820 13 H 2.119143 2.306200 2.868886 2.869862 1.004290 6 7 8 9 10 6 C 0.000000 7 C 1.527560 0.000000 8 H 2.173853 1.094746 0.000000 9 H 2.174172 1.096746 1.773197 0.000000 10 H 2.174154 1.096747 1.773110 1.776230 0.000000 11 H 1.106963 2.159006 2.487032 3.078916 2.518773 12 H 1.106991 2.159137 2.486250 2.519979 3.078964 13 H 2.115496 2.539490 3.615144 2.565208 2.568053 11 12 13 11 H 0.000000 12 H 1.763635 0.000000 13 H 2.858018 2.857264 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901301 -0.040836 0.001609 2 1 0 2.571564 0.824724 0.003993 3 1 0 2.147229 -0.651015 0.890055 4 1 0 2.153072 -0.650427 -0.885525 5 7 0 0.538638 0.402955 -0.003030 6 6 0 -0.547408 -0.536427 -0.001426 7 6 0 -1.898188 0.176891 0.001594 8 1 0 -2.721237 -0.544948 0.004401 9 1 0 -2.001304 0.812510 0.889404 10 1 0 -2.006112 0.810869 -0.886819 11 1 0 -0.493263 -1.202958 -0.883568 12 1 0 -0.489443 -1.203546 0.880063 13 1 0 0.334799 1.386340 -0.001458 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7659291 3.8531087 3.5957107 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7955087359 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001391 -0.000218 -0.000067 Ang= 0.16 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668077 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000036714 -0.000051305 0.000002612 2 1 -0.000005793 -0.000001540 0.000000017 3 1 0.000008063 -0.000034549 -0.000020147 4 1 -0.000001518 0.000008742 -0.000022206 5 7 -0.000121314 0.000130873 0.000329147 6 6 0.000086937 0.000006971 -0.000190457 7 6 -0.000020255 0.000022460 -0.000024302 8 1 -0.000000592 0.000008145 0.000009703 9 1 0.000018301 0.000013088 -0.000005025 10 1 0.000008400 0.000006224 0.000012581 11 1 -0.000024978 -0.000000329 -0.000053279 12 1 0.000011076 -0.000046739 -0.000072730 13 1 0.000078387 -0.000062041 0.000034084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329147 RMS 0.000074249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319163 RMS 0.000051948 Search for a saddle point. Step number 13 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 4 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01024 0.00088 0.00134 0.00283 0.04587 Eigenvalues --- 0.05648 0.05723 0.05761 0.07246 0.07260 Eigenvalues --- 0.08894 0.11898 0.12381 0.15971 0.15992 Eigenvalues --- 0.15996 0.16039 0.16229 0.16471 0.20663 Eigenvalues --- 0.22185 0.28543 0.30381 0.31974 0.34739 Eigenvalues --- 0.34798 0.34813 0.34813 0.34817 0.34819 Eigenvalues --- 0.34832 0.34903 0.37623 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D10 D11 1 0.40600 0.39428 0.39105 -0.37045 -0.36755 D12 D9 D8 D7 D3 1 -0.35971 0.16060 0.15276 0.14986 -0.13235 RFO step: Lambda0=6.587375472D-07 Lambda=-7.83406922D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266240 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 0.00000 0.00000 -0.00002 -0.00002 2.06874 R2 2.08910 0.00001 0.00000 -0.00001 -0.00001 2.08908 R3 2.08898 0.00001 0.00000 0.00006 0.00006 2.08904 R4 2.70820 -0.00009 0.00000 -0.00034 -0.00034 2.70786 R5 2.71354 0.00032 0.00000 0.00083 0.00083 2.71437 R6 1.89783 0.00003 0.00000 0.00008 0.00008 1.89792 R7 2.88667 -0.00004 0.00000 -0.00021 -0.00021 2.88646 R8 2.09186 0.00003 0.00000 0.00010 0.00010 2.09196 R9 2.09191 0.00004 0.00000 0.00007 0.00007 2.09198 R10 2.06877 -0.00001 0.00000 -0.00003 -0.00003 2.06874 R11 2.07255 -0.00000 0.00000 -0.00002 -0.00002 2.07253 R12 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 A1 1.87386 0.00002 0.00000 0.00010 0.00010 1.87396 A2 1.87371 0.00001 0.00000 0.00021 0.00021 1.87393 A3 1.91487 0.00001 0.00000 0.00001 0.00001 1.91488 A4 1.86493 0.00002 0.00000 0.00008 0.00008 1.86501 A5 1.96605 -0.00006 0.00000 -0.00024 -0.00024 1.96581 A6 1.96571 -0.00000 0.00000 -0.00012 -0.00012 1.96559 A7 2.11363 -0.00004 0.00000 -0.00028 -0.00029 2.11334 A8 2.09002 -0.00000 0.00000 0.00019 0.00019 2.09021 A9 2.07952 0.00004 0.00000 0.00013 0.00012 2.07964 A10 1.94262 -0.00003 0.00000 -0.00026 -0.00026 1.94236 A11 1.93480 0.00003 0.00000 0.00008 0.00008 1.93488 A12 1.93428 0.00007 0.00000 0.00076 0.00076 1.93504 A13 1.90287 -0.00003 0.00000 -0.00037 -0.00037 1.90250 A14 1.90302 -0.00004 0.00000 -0.00044 -0.00044 1.90257 A15 1.84330 0.00000 0.00000 0.00023 0.00023 1.84353 A16 1.93576 -0.00000 0.00000 -0.00007 -0.00007 1.93569 A17 1.93411 -0.00002 0.00000 -0.00017 -0.00017 1.93394 A18 1.93408 -0.00001 0.00000 -0.00012 -0.00012 1.93396 A19 1.88533 0.00001 0.00000 0.00006 0.00006 1.88539 A20 1.88520 0.00001 0.00000 0.00018 0.00018 1.88538 A21 1.88753 0.00002 0.00000 0.00014 0.00014 1.88767 D1 -3.13718 0.00002 0.00000 -0.00544 -0.00544 3.14056 D2 -0.00250 -0.00002 0.00000 0.00169 0.00169 -0.00081 D3 -1.05084 0.00001 0.00000 -0.00547 -0.00547 -1.05631 D4 2.08385 -0.00002 0.00000 0.00166 0.00166 2.08550 D5 1.06007 -0.00000 0.00000 -0.00564 -0.00564 1.05443 D6 -2.08844 -0.00004 0.00000 0.00149 0.00149 -2.08694 D7 3.13545 -0.00000 0.00000 0.00579 0.00579 3.14124 D8 -1.02655 -0.00004 0.00000 0.00520 0.00519 -1.02136 D9 1.01444 0.00002 0.00000 0.00600 0.00600 1.02045 D10 0.00073 0.00003 0.00000 -0.00130 -0.00130 -0.00057 D11 2.12191 -0.00000 0.00000 -0.00189 -0.00189 2.12002 D12 -2.12028 0.00006 0.00000 -0.00108 -0.00108 -2.12136 D13 -3.14003 -0.00002 0.00000 -0.00165 -0.00165 3.14150 D14 -1.04612 -0.00002 0.00000 -0.00174 -0.00174 -1.04787 D15 1.04944 -0.00002 0.00000 -0.00176 -0.00176 1.04768 D16 1.00348 -0.00002 0.00000 -0.00133 -0.00133 1.00214 D17 3.09738 -0.00002 0.00000 -0.00142 -0.00142 3.09596 D18 -1.09024 -0.00002 0.00000 -0.00143 -0.00143 -1.09168 D19 -1.00091 0.00002 0.00000 -0.00117 -0.00117 -1.00208 D20 1.09299 0.00002 0.00000 -0.00126 -0.00126 1.09174 D21 -3.09463 0.00002 0.00000 -0.00127 -0.00127 -3.09590 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-6.229519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028324 -0.053167 0.011484 2 1 0 -0.090884 -0.177307 1.097351 3 1 0 1.042269 0.035624 -0.249411 4 1 0 -0.500370 0.914891 -0.237725 5 7 0 -0.664439 -1.160179 -0.639049 6 6 0 -0.724410 -1.243770 -2.071743 7 6 0 -1.449040 -2.510221 -2.523528 8 1 0 -1.491225 -2.567541 -3.615940 9 1 0 -0.933635 -3.405970 -2.156350 10 1 0 -2.477449 -2.527484 -2.142836 11 1 0 -1.241006 -0.361761 -2.496799 12 1 0 0.292025 -1.234025 -2.510241 13 1 0 -1.076750 -1.892050 -0.088547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094729 0.000000 3 H 1.105496 1.772891 0.000000 4 H 1.105472 1.772852 1.775664 0.000000 5 N 1.432938 2.076076 2.120051 2.119881 0.000000 6 C 2.498381 3.403213 2.842340 2.841414 1.436383 7 C 3.805501 4.516397 4.226057 4.225667 2.447340 8 H 4.649771 5.467110 4.952634 4.951916 3.395015 9 H 4.093945 4.660587 4.402861 4.747492 2.723646 10 H 4.094088 4.660241 4.747947 4.403208 2.723583 11 H 2.803090 3.778190 3.228315 2.698481 2.102650 12 H 2.802883 3.778624 2.699302 3.226463 2.102769 13 H 2.119126 2.306217 2.869155 2.869388 1.004334 6 7 8 9 10 6 C 0.000000 7 C 1.527448 0.000000 8 H 2.173689 1.094728 0.000000 9 H 2.173946 1.096735 1.773209 0.000000 10 H 2.173965 1.096745 1.773212 1.776311 0.000000 11 H 1.107016 2.158674 2.486072 3.078569 2.518817 12 H 1.107030 2.158741 2.486125 2.518894 3.078638 13 H 2.116004 2.539658 3.615325 2.566757 2.566288 11 12 13 11 H 0.000000 12 H 1.763862 0.000000 13 H 2.858048 2.858521 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901211 -0.040968 0.000120 2 1 0 2.571716 0.824395 -0.000950 3 1 0 2.149953 -0.650109 0.888486 4 1 0 2.149420 -0.651840 -0.887177 5 7 0 0.538829 0.403136 -0.000093 6 6 0 -0.547521 -0.536566 -0.000130 7 6 0 -1.898042 0.177010 0.000134 8 1 0 -2.721194 -0.544689 0.000009 9 1 0 -2.003201 0.811565 0.888452 10 1 0 -2.003334 0.812015 -0.887859 11 1 0 -0.492147 -1.203108 -0.882253 12 1 0 -0.491979 -1.203623 0.881610 13 1 0 0.335072 1.386584 -0.000410 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7569784 3.8534443 3.5958645 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7935238316 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000017 0.000020 0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668064 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005216 0.000016744 0.000019092 2 1 0.000008974 0.000010758 0.000009077 3 1 0.000002389 0.000004692 0.000002951 4 1 0.000002401 0.000014866 0.000006921 5 7 0.000008007 -0.000028408 -0.000053683 6 6 -0.000021107 0.000000914 0.000009098 7 6 -0.000010657 -0.000028670 -0.000009523 8 1 -0.000005901 -0.000007946 -0.000001223 9 1 -0.000006199 -0.000008178 -0.000004505 10 1 0.000001345 -0.000006934 -0.000006052 11 1 0.000020227 0.000012124 0.000007393 12 1 -0.000009040 0.000012306 0.000033394 13 1 0.000004344 0.000007732 -0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053683 RMS 0.000015264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061926 RMS 0.000016481 Search for a saddle point. Step number 14 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 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01039 0.00044 0.00137 0.00283 0.04602 Eigenvalues --- 0.05650 0.05724 0.05764 0.07251 0.07263 Eigenvalues --- 0.08938 0.11912 0.12382 0.15982 0.16000 Eigenvalues --- 0.16008 0.16041 0.16239 0.16503 0.20691 Eigenvalues --- 0.22208 0.28573 0.30397 0.32317 0.34744 Eigenvalues --- 0.34802 0.34813 0.34813 0.34817 0.34823 Eigenvalues --- 0.34833 0.34944 0.37643 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D10 D12 1 0.40174 0.38696 0.38540 -0.35916 -0.34909 D11 D8 D9 D7 D3 1 -0.34755 0.18470 0.18316 0.17309 -0.15004 RFO step: Lambda0=1.471527578D-09 Lambda=-1.11534233D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154671 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06874 0.00001 0.00000 0.00003 0.00003 2.06876 R2 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 R3 2.08904 0.00001 0.00000 0.00004 0.00004 2.08908 R4 2.70786 0.00006 0.00000 0.00029 0.00029 2.70815 R5 2.71437 -0.00003 0.00000 -0.00006 -0.00006 2.71431 R6 1.89792 -0.00001 0.00000 -0.00006 -0.00006 1.89786 R7 2.88646 0.00006 0.00000 0.00028 0.00028 2.88673 R8 2.09196 -0.00000 0.00000 -0.00003 -0.00003 2.09192 R9 2.09198 -0.00002 0.00000 -0.00004 -0.00004 2.09194 R10 2.06874 0.00000 0.00000 0.00001 0.00001 2.06875 R11 2.07253 0.00000 0.00000 0.00002 0.00002 2.07255 R12 2.07255 -0.00000 0.00000 -0.00003 -0.00003 2.07252 A1 1.87396 -0.00001 0.00000 -0.00012 -0.00012 1.87384 A2 1.87393 -0.00001 0.00000 -0.00006 -0.00006 1.87387 A3 1.91488 0.00002 0.00000 0.00014 0.00014 1.91502 A4 1.86501 -0.00001 0.00000 -0.00007 -0.00007 1.86495 A5 1.96581 0.00000 0.00000 0.00008 0.00008 1.96588 A6 1.96559 0.00001 0.00000 0.00001 0.00001 1.96559 A7 2.11334 0.00002 0.00000 0.00011 0.00011 2.11344 A8 2.09021 -0.00000 0.00000 -0.00001 -0.00001 2.09020 A9 2.07964 -0.00001 0.00000 -0.00010 -0.00010 2.07954 A10 1.94236 0.00003 0.00000 0.00022 0.00022 1.94258 A11 1.93488 -0.00001 0.00000 -0.00028 -0.00028 1.93460 A12 1.93504 -0.00003 0.00000 -0.00020 -0.00020 1.93484 A13 1.90250 0.00001 0.00000 0.00029 0.00029 1.90279 A14 1.90257 0.00001 0.00000 0.00009 0.00009 1.90266 A15 1.84353 -0.00000 0.00000 -0.00012 -0.00012 1.84341 A16 1.93569 0.00001 0.00000 0.00009 0.00009 1.93577 A17 1.93394 0.00001 0.00000 0.00010 0.00010 1.93404 A18 1.93396 0.00001 0.00000 0.00004 0.00004 1.93400 A19 1.88539 -0.00001 0.00000 -0.00016 -0.00016 1.88523 A20 1.88538 -0.00001 0.00000 -0.00002 -0.00002 1.88536 A21 1.88767 -0.00001 0.00000 -0.00006 -0.00006 1.88761 D1 3.14056 0.00000 0.00000 -0.00101 -0.00101 3.13955 D2 -0.00081 0.00000 0.00000 -0.00011 -0.00011 -0.00092 D3 -1.05631 0.00000 0.00000 -0.00101 -0.00101 -1.05732 D4 2.08550 0.00000 0.00000 -0.00011 -0.00011 2.08539 D5 1.05443 0.00000 0.00000 -0.00103 -0.00103 1.05339 D6 -2.08694 0.00000 0.00000 -0.00013 -0.00013 -2.08708 D7 3.14124 -0.00000 0.00000 0.00315 0.00315 -3.13880 D8 -1.02136 0.00002 0.00000 0.00347 0.00347 -1.01789 D9 1.02045 -0.00001 0.00000 0.00302 0.00302 1.02347 D10 -0.00057 -0.00000 0.00000 0.00225 0.00225 0.00168 D11 2.12002 0.00002 0.00000 0.00258 0.00258 2.12259 D12 -2.12136 -0.00001 0.00000 0.00213 0.00213 -2.11924 D13 3.14150 0.00001 0.00000 0.00019 0.00019 -3.14150 D14 -1.04787 0.00001 0.00000 0.00011 0.00011 -1.04776 D15 1.04768 0.00001 0.00000 0.00012 0.00012 1.04781 D16 1.00214 -0.00000 0.00000 0.00020 0.00020 1.00234 D17 3.09596 0.00000 0.00000 0.00013 0.00013 3.09609 D18 -1.09168 0.00000 0.00000 0.00014 0.00014 -1.09154 D19 -1.00208 -0.00001 0.00000 0.00014 0.00014 -1.00194 D20 1.09174 -0.00001 0.00000 0.00006 0.00006 1.09180 D21 -3.09590 -0.00001 0.00000 0.00008 0.00008 -3.09582 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004811 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-5.503145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028788 -0.052725 0.011569 2 1 0 -0.091389 -0.176677 1.097469 3 1 0 1.041748 0.037816 -0.248979 4 1 0 -0.502301 0.914564 -0.237937 5 7 0 -0.663005 -1.160968 -0.639059 6 6 0 -0.723578 -1.244382 -2.071706 7 6 0 -1.449754 -2.510052 -2.523691 8 1 0 -1.492155 -2.567210 -3.616109 9 1 0 -0.935353 -3.406523 -2.156832 10 1 0 -2.478116 -2.526290 -2.142877 11 1 0 -1.239118 -0.361523 -2.496234 12 1 0 0.292774 -1.235551 -2.510364 13 1 0 -1.074204 -1.893442 -0.088583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094743 0.000000 3 H 1.105500 1.772831 0.000000 4 H 1.105493 1.772841 1.775640 0.000000 5 N 1.433092 2.076320 2.120243 2.120038 0.000000 6 C 2.498562 3.403429 2.843016 2.841253 1.436351 7 C 3.805935 4.516923 4.227709 4.224965 2.447619 8 H 4.650175 5.467596 4.954229 4.951222 3.395265 9 H 4.095337 4.662045 4.405939 4.747788 2.724027 10 H 4.093821 4.660150 4.748782 4.401377 2.724005 11 H 2.801665 3.777056 3.226759 2.696516 2.102407 12 H 2.804037 3.779584 2.701164 3.227857 2.102583 13 H 2.119238 2.306497 2.869275 2.869544 1.004305 6 7 8 9 10 6 C 0.000000 7 C 1.527594 0.000000 8 H 2.173883 1.094733 0.000000 9 H 2.174155 1.096748 1.773123 0.000000 10 H 2.174111 1.096728 1.773190 1.776267 0.000000 11 H 1.106998 2.159004 2.486605 3.078879 2.519166 12 H 1.107009 2.158919 2.486354 2.519206 3.078780 13 H 2.115892 2.539882 3.615534 2.566388 2.567409 11 12 13 11 H 0.000000 12 H 1.763751 0.000000 13 H 2.858454 2.857704 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901398 -0.040936 -0.000764 2 1 0 2.571983 0.824383 -0.002201 3 1 0 2.151479 -0.650646 0.886841 4 1 0 2.148425 -0.651258 -0.888796 5 7 0 0.538846 0.403137 0.001185 6 6 0 -0.547528 -0.536488 0.000800 7 6 0 -1.898296 0.176931 -0.000832 8 1 0 -2.721394 -0.544839 -0.001024 9 1 0 -2.004498 0.812283 0.886807 10 1 0 -2.002904 0.811133 -0.889459 11 1 0 -0.490865 -1.203776 -0.880654 12 1 0 -0.492641 -1.202828 0.883096 13 1 0 0.335047 1.386546 0.001876 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7601593 3.8526255 3.5951951 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7865729686 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000109 0.000012 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668047 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000013421 -0.000032089 -0.000027593 2 1 -0.000003134 -0.000010482 -0.000005990 3 1 -0.000003791 -0.000004237 -0.000004900 4 1 -0.000003505 -0.000007937 -0.000000277 5 7 0.000003317 0.000037674 0.000035080 6 6 0.000025550 -0.000006404 -0.000013836 7 6 0.000013956 0.000024816 0.000017574 8 1 0.000004626 0.000007992 0.000001522 9 1 0.000002593 0.000006136 0.000003433 10 1 -0.000003438 0.000001742 0.000001662 11 1 -0.000011942 -0.000012490 -0.000002490 12 1 -0.000001122 -0.000003194 -0.000022198 13 1 -0.000009689 -0.000001526 0.000018014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037674 RMS 0.000014602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070613 RMS 0.000014538 Search for a saddle point. Step number 15 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 4 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01034 0.00001 0.00147 0.00288 0.04633 Eigenvalues --- 0.05647 0.05724 0.05766 0.07255 0.07266 Eigenvalues --- 0.09011 0.11883 0.12386 0.15987 0.16007 Eigenvalues --- 0.16024 0.16046 0.16260 0.16533 0.20716 Eigenvalues --- 0.22251 0.28641 0.30546 0.32532 0.34749 Eigenvalues --- 0.34804 0.34813 0.34814 0.34817 0.34831 Eigenvalues --- 0.34836 0.34984 0.37659 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D10 D12 1 0.40014 0.38382 0.38241 -0.36148 -0.35068 D11 D8 D9 D7 D3 1 -0.35022 0.18322 0.18276 0.17197 -0.15426 RFO step: Lambda0=3.690817704D-11 Lambda=-1.95704101D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09260359 RMS(Int)= 0.00350340 Iteration 2 RMS(Cart)= 0.00627626 RMS(Int)= 0.00018589 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00018561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00000 0.00000 0.00031 0.00031 2.06908 R2 2.08909 -0.00000 0.00000 -0.00000 -0.00000 2.08909 R3 2.08908 -0.00001 0.00000 0.00020 0.00020 2.08928 R4 2.70815 -0.00007 0.00000 0.00864 0.00864 2.71679 R5 2.71431 0.00001 0.00000 -0.00197 -0.00197 2.71234 R6 1.89786 0.00001 0.00000 -0.00119 -0.00119 1.89667 R7 2.88673 -0.00005 0.00000 0.00577 0.00577 2.89250 R8 2.09192 -0.00000 0.00000 0.00196 0.00196 2.09388 R9 2.09194 0.00001 0.00000 -0.00201 -0.00201 2.08994 R10 2.06875 -0.00000 0.00000 0.00012 0.00012 2.06886 R11 2.07255 -0.00000 0.00000 -0.00070 -0.00070 2.07185 R12 2.07252 0.00000 0.00000 0.00075 0.00075 2.07327 A1 1.87384 0.00001 0.00000 -0.00079 -0.00078 1.87306 A2 1.87387 0.00001 0.00000 -0.00276 -0.00278 1.87109 A3 1.91502 -0.00001 0.00000 0.00290 0.00289 1.91792 A4 1.86495 0.00001 0.00000 -0.00201 -0.00200 1.86294 A5 1.96588 -0.00001 0.00000 -0.00511 -0.00511 1.96078 A6 1.96559 -0.00000 0.00000 0.00739 0.00739 1.97298 A7 2.11344 -0.00001 0.00000 0.00154 0.00077 2.11422 A8 2.09020 -0.00000 0.00000 0.00320 0.00242 2.09262 A9 2.07954 0.00002 0.00000 -0.00466 -0.00542 2.07412 A10 1.94258 -0.00003 0.00000 0.00349 0.00343 1.94602 A11 1.93460 0.00001 0.00000 0.01143 0.01141 1.94601 A12 1.93484 0.00002 0.00000 -0.02156 -0.02153 1.91330 A13 1.90279 -0.00000 0.00000 0.00211 0.00204 1.90482 A14 1.90266 -0.00000 0.00000 0.00385 0.00381 1.90647 A15 1.84341 -0.00000 0.00000 0.00074 0.00078 1.84418 A16 1.93577 -0.00001 0.00000 0.00256 0.00256 1.93833 A17 1.93404 -0.00001 0.00000 0.00238 0.00237 1.93641 A18 1.93400 0.00000 0.00000 -0.00206 -0.00206 1.93194 A19 1.88523 0.00001 0.00000 0.00353 0.00351 1.88874 A20 1.88536 0.00001 0.00000 -0.00547 -0.00547 1.87989 A21 1.88761 0.00000 0.00000 -0.00108 -0.00108 1.88653 D1 3.13955 0.00000 0.00000 0.09246 0.09254 -3.05110 D2 -0.00092 0.00000 0.00000 0.01895 0.01888 0.01796 D3 -1.05732 0.00000 0.00000 0.09013 0.09020 -0.96711 D4 2.08539 0.00000 0.00000 0.01662 0.01655 2.10195 D5 1.05339 0.00000 0.00000 0.08917 0.08923 1.14263 D6 -2.08708 0.00000 0.00000 0.01566 0.01558 -2.07150 D7 -3.13880 -0.00000 0.00000 -0.19859 -0.19851 2.94588 D8 -1.01789 -0.00002 0.00000 -0.18561 -0.18548 -1.20337 D9 1.02347 0.00000 0.00000 -0.19099 -0.19093 0.83253 D10 0.00168 -0.00000 0.00000 -0.12552 -0.12562 -0.12394 D11 2.12259 -0.00001 0.00000 -0.11254 -0.11259 2.01001 D12 -2.11924 0.00001 0.00000 -0.11791 -0.11804 -2.23728 D13 -3.14150 -0.00000 0.00000 -0.02768 -0.02767 3.11401 D14 -1.04776 -0.00001 0.00000 -0.01999 -0.01998 -1.06773 D15 1.04781 -0.00000 0.00000 -0.02114 -0.02113 1.02668 D16 1.00234 0.00000 0.00000 -0.04581 -0.04581 0.95653 D17 3.09609 -0.00000 0.00000 -0.03812 -0.03811 3.05797 D18 -1.09154 0.00000 0.00000 -0.03926 -0.03926 -1.13080 D19 -1.00194 0.00001 0.00000 -0.04990 -0.04991 -1.05185 D20 1.09180 0.00001 0.00000 -0.04221 -0.04221 1.04959 D21 -3.09582 0.00001 0.00000 -0.04335 -0.04336 -3.13919 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.290223 0.001800 NO RMS Displacement 0.092498 0.001200 NO Predicted change in Energy=-1.183208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000637 -0.069589 0.011975 2 1 0 -0.036528 -0.211573 1.097046 3 1 0 1.064042 -0.075143 -0.285603 4 1 0 -0.384622 0.945726 -0.197869 5 7 0 -0.756267 -1.103265 -0.641791 6 6 0 -0.779953 -1.213153 -2.072692 7 6 0 -1.412433 -2.532062 -2.523611 8 1 0 -1.452202 -2.596108 -3.615806 9 1 0 -0.839519 -3.389217 -2.150649 10 1 0 -2.439122 -2.618502 -2.146620 11 1 0 -1.329522 -0.369731 -2.535676 12 1 0 0.251311 -1.150024 -2.467188 13 1 0 -1.227784 -1.800322 -0.094848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094909 0.000000 3 H 1.105497 1.772452 0.000000 4 H 1.105597 1.771247 1.774401 0.000000 5 N 1.437662 2.082473 2.120714 2.129214 0.000000 6 C 2.502180 3.406329 2.808748 2.886522 1.435309 7 C 3.806065 4.515190 4.144641 4.308188 2.452195 8 H 4.653078 5.468191 4.876166 5.036528 3.399658 9 H 4.049765 4.614081 4.252649 4.776193 2.740285 10 H 4.135541 4.699696 4.712135 4.552179 2.718907 11 H 2.889038 3.859211 3.298295 2.844047 2.110330 12 H 2.716075 3.696932 2.564218 3.153789 2.085539 13 H 2.124320 2.315994 2.874908 2.874425 1.003675 6 7 8 9 10 6 C 0.000000 7 C 1.530647 0.000000 8 H 2.178459 1.094794 0.000000 9 H 2.178275 1.096378 1.775130 0.000000 10 H 2.175618 1.097126 1.770034 1.775598 0.000000 11 H 1.108035 2.163954 2.477597 3.083123 2.537627 12 H 1.105947 2.163621 2.512456 2.510796 3.081821 13 H 2.111204 2.543310 3.616737 2.627100 2.519232 11 12 13 11 H 0.000000 12 H 1.764250 0.000000 13 H 2.831004 2.870297 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901440 -0.039323 0.053807 2 1 0 2.569449 0.826935 0.100582 3 1 0 2.062379 -0.629111 0.974878 4 1 0 2.239964 -0.668156 -0.790181 5 7 0 0.539437 0.400179 -0.082777 6 6 0 -0.548558 -0.535599 -0.056300 7 6 0 -1.898483 0.176761 0.058260 8 1 0 -2.724426 -0.541794 0.049747 9 1 0 -1.958165 0.756567 0.986865 10 1 0 -2.046238 0.865061 -0.783225 11 1 0 -0.552760 -1.179054 -0.958347 12 1 0 -0.425862 -1.223713 0.800766 13 1 0 0.333208 1.380982 -0.136241 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5078330 3.8435661 3.5955803 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.6662178140 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.18D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006497 -0.000393 -0.000098 Ang= -0.75 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470511613 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001234620 -0.001383694 -0.000925454 2 1 -0.000403543 -0.000349766 -0.000176591 3 1 -0.000191226 -0.000373807 -0.000119488 4 1 -0.000257630 -0.000406131 -0.000246156 5 7 0.001161019 0.002080317 0.001942726 6 6 0.000595157 -0.000145362 -0.001034692 7 6 0.000224157 0.001203868 0.000598330 8 1 0.000187954 0.000265046 -0.000016889 9 1 0.000081491 0.000225157 0.000127002 10 1 -0.000088337 0.000058540 0.000014906 11 1 0.000013928 -0.000448376 -0.000289530 12 1 -0.000311697 -0.000400233 -0.000965902 13 1 0.000223347 -0.000325560 0.001091737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080317 RMS 0.000731375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571499 RMS 0.000689806 Search for a saddle point. Step number 16 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 2 3 4 5 6 7 8 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00809 0.00103 0.00144 0.00246 0.04660 Eigenvalues --- 0.05624 0.05724 0.05759 0.07260 0.07269 Eigenvalues --- 0.09034 0.11951 0.12391 0.15991 0.16009 Eigenvalues --- 0.16032 0.16055 0.16326 0.16542 0.20694 Eigenvalues --- 0.22291 0.28679 0.30880 0.32771 0.34752 Eigenvalues --- 0.34805 0.34813 0.34815 0.34818 0.34838 Eigenvalues --- 0.34839 0.35009 0.37680 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D2 D6 1 0.38502 0.37406 0.36923 -0.35383 -0.33654 D4 D3 D5 D1 D9 1 -0.33602 0.21275 0.21224 0.19495 -0.17359 RFO step: Lambda0=4.566026862D-07 Lambda=-2.66230839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07339523 RMS(Int)= 0.00218520 Iteration 2 RMS(Cart)= 0.00387938 RMS(Int)= 0.00011942 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00011936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06908 -0.00012 0.00000 -0.00032 -0.00032 2.06876 R2 2.08909 -0.00015 0.00000 -0.00011 -0.00011 2.08897 R3 2.08928 -0.00024 0.00000 -0.00022 -0.00022 2.08906 R4 2.71679 -0.00357 0.00000 -0.00948 -0.00948 2.70731 R5 2.71234 0.00149 0.00000 0.00240 0.00240 2.71474 R6 1.89667 0.00072 0.00000 0.00141 0.00141 1.89809 R7 2.89250 -0.00189 0.00000 -0.00605 -0.00605 2.88645 R8 2.09388 -0.00023 0.00000 -0.00166 -0.00166 2.09222 R9 2.08994 0.00003 0.00000 0.00164 0.00164 2.09158 R10 2.06886 -0.00001 0.00000 -0.00010 -0.00010 2.06876 R11 2.07185 -0.00009 0.00000 0.00050 0.00050 2.07235 R12 2.07327 0.00008 0.00000 -0.00053 -0.00053 2.07274 A1 1.87306 0.00048 0.00000 0.00122 0.00122 1.87428 A2 1.87109 0.00049 0.00000 0.00276 0.00274 1.87383 A3 1.91792 -0.00058 0.00000 -0.00320 -0.00321 1.91471 A4 1.86294 0.00050 0.00000 0.00226 0.00226 1.86521 A5 1.96078 -0.00030 0.00000 0.00347 0.00347 1.96425 A6 1.97298 -0.00048 0.00000 -0.00605 -0.00605 1.96693 A7 2.11422 -0.00000 0.00000 0.00029 -0.00019 2.11403 A8 2.09262 -0.00079 0.00000 -0.00281 -0.00329 2.08933 A9 2.07412 0.00079 0.00000 0.00611 0.00563 2.07975 A10 1.94602 -0.00084 0.00000 -0.00353 -0.00357 1.94245 A11 1.94601 0.00050 0.00000 -0.00811 -0.00813 1.93787 A12 1.91330 0.00101 0.00000 0.01923 0.01925 1.93255 A13 1.90482 -0.00020 0.00000 -0.00277 -0.00282 1.90200 A14 1.90647 -0.00031 0.00000 -0.00380 -0.00382 1.90265 A15 1.84418 -0.00014 0.00000 -0.00088 -0.00086 1.84332 A16 1.93833 -0.00040 0.00000 -0.00266 -0.00266 1.93567 A17 1.93641 -0.00028 0.00000 -0.00219 -0.00219 1.93421 A18 1.93194 0.00007 0.00000 0.00173 0.00173 1.93367 A19 1.88874 0.00030 0.00000 -0.00239 -0.00240 1.88634 A20 1.87989 0.00019 0.00000 0.00461 0.00461 1.88450 A21 1.88653 0.00015 0.00000 0.00110 0.00110 1.88763 D1 -3.05110 -0.00016 0.00000 -0.06931 -0.06923 -3.12033 D2 0.01796 -0.00008 0.00000 -0.01074 -0.01080 0.00716 D3 -0.96711 -0.00014 0.00000 -0.06770 -0.06763 -1.03474 D4 2.10195 -0.00006 0.00000 -0.00912 -0.00920 2.09275 D5 1.14263 -0.00005 0.00000 -0.06660 -0.06654 1.07609 D6 -2.07150 0.00002 0.00000 -0.00803 -0.00811 -2.07960 D7 2.94588 0.00026 0.00000 0.15757 0.15764 3.10351 D8 -1.20337 -0.00024 0.00000 0.14568 0.14578 -1.05758 D9 0.83253 0.00051 0.00000 0.15168 0.15174 0.98427 D10 -0.12394 0.00024 0.00000 0.09996 0.09988 -0.02406 D11 2.01001 -0.00026 0.00000 0.08807 0.08803 2.09803 D12 -2.23728 0.00050 0.00000 0.09407 0.09398 -2.14330 D13 3.11401 -0.00013 0.00000 0.02015 0.02016 3.13417 D14 -1.06773 -0.00020 0.00000 0.01388 0.01390 -1.05384 D15 1.02668 -0.00016 0.00000 0.01497 0.01497 1.04165 D16 0.95653 -0.00006 0.00000 0.03480 0.03479 0.99132 D17 3.05797 -0.00013 0.00000 0.02853 0.02853 3.08651 D18 -1.13080 -0.00008 0.00000 0.02961 0.02961 -1.10119 D19 -1.05185 0.00038 0.00000 0.03944 0.03942 -1.01243 D20 1.04959 0.00031 0.00000 0.03317 0.03317 1.08275 D21 -3.13919 0.00036 0.00000 0.03425 0.03424 -3.10494 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.227062 0.001800 NO RMS Displacement 0.073398 0.001200 NO Predicted change in Energy=-1.485879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023367 -0.056170 0.011614 2 1 0 -0.078122 -0.185776 1.097277 3 1 0 1.046046 0.015195 -0.259043 4 1 0 -0.480690 0.921492 -0.227392 5 7 0 -0.682903 -1.148848 -0.639182 6 6 0 -0.734223 -1.238058 -2.072070 7 6 0 -1.441794 -2.514274 -2.523400 8 1 0 -1.483960 -2.572103 -3.615797 9 1 0 -0.914958 -3.402989 -2.155636 10 1 0 -2.470076 -2.544702 -2.142900 11 1 0 -1.256877 -0.363870 -2.506148 12 1 0 0.285315 -1.219524 -2.502470 13 1 0 -1.107628 -1.873334 -0.088187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094741 0.000000 3 H 1.105437 1.773062 0.000000 4 H 1.105483 1.772809 1.775753 0.000000 5 N 1.432645 2.075707 2.118671 2.120559 0.000000 6 C 2.498784 3.403311 2.833208 2.851451 1.436580 7 C 3.805326 4.515617 4.208904 4.242624 2.447566 8 H 4.649878 5.466626 4.935872 4.969210 3.395229 9 H 4.085720 4.651042 4.373394 4.754771 2.726652 10 H 4.101355 4.667411 4.739736 4.431854 2.720949 11 H 2.820524 3.795504 3.239849 2.728983 2.105041 12 H 2.787346 3.762832 2.671368 3.216628 2.101020 13 H 2.118412 2.305007 2.869502 2.867661 1.004424 6 7 8 9 10 6 C 0.000000 7 C 1.527443 0.000000 8 H 2.173677 1.094739 0.000000 9 H 2.174068 1.096641 1.773754 0.000000 10 H 2.173826 1.096845 1.772738 1.776291 0.000000 11 H 1.107157 2.158409 2.481770 3.078313 2.521870 12 H 1.106817 2.158639 2.489839 2.515644 3.078565 13 H 2.116318 2.540223 3.615790 2.579013 2.555161 11 12 13 11 H 0.000000 12 H 1.763665 0.000000 13 H 2.854346 2.862957 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901163 -0.040851 0.010466 2 1 0 2.571031 0.824925 0.023440 3 1 0 2.131236 -0.649966 0.903796 4 1 0 2.168228 -0.651407 -0.871571 5 7 0 0.539129 0.402579 -0.016048 6 6 0 -0.547835 -0.536698 -0.010981 7 6 0 -1.897900 0.177380 0.011363 8 1 0 -2.721422 -0.543904 0.007525 9 1 0 -1.994856 0.799833 0.909012 10 1 0 -2.010647 0.824503 -0.867037 11 1 0 -0.505224 -1.198515 -0.897536 12 1 0 -0.480775 -1.208691 0.865930 13 1 0 0.335954 1.386186 -0.026308 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7467368 3.8532429 3.5959844 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7923671104 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004463 0.000355 0.000178 Ang= 0.51 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470662648 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019597 0.000190424 0.000026972 2 1 0.000001478 0.000046755 0.000006338 3 1 0.000029899 0.000024771 0.000038216 4 1 0.000044793 0.000059966 0.000007849 5 7 -0.000092479 -0.000315199 -0.000155187 6 6 -0.000067883 0.000028123 0.000077797 7 6 -0.000048233 -0.000028914 0.000018737 8 1 0.000010726 -0.000017372 0.000004252 9 1 -0.000017782 -0.000009321 0.000005111 10 1 -0.000004710 -0.000001387 -0.000026011 11 1 0.000026073 0.000056858 0.000062466 12 1 0.000019485 -0.000010764 0.000062322 13 1 0.000079038 -0.000023939 -0.000128863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315199 RMS 0.000077189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325557 RMS 0.000065397 Search for a saddle point. Step number 17 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 3 4 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00783 0.00092 0.00151 0.00260 0.04667 Eigenvalues --- 0.05637 0.05723 0.05763 0.07262 0.07272 Eigenvalues --- 0.09112 0.11954 0.12392 0.15993 0.16013 Eigenvalues --- 0.16025 0.16060 0.16307 0.16583 0.20717 Eigenvalues --- 0.22305 0.28689 0.31210 0.32744 0.34758 Eigenvalues --- 0.34806 0.34813 0.34815 0.34818 0.34839 Eigenvalues --- 0.34843 0.35032 0.37692 Eigenvectors required to have negative eigenvalues: D2 D10 D11 D4 D6 1 0.37836 -0.37271 -0.36199 0.36039 0.36023 D12 D9 D5 D3 D8 1 -0.35534 0.18638 -0.18443 -0.18427 0.17972 RFO step: Lambda0=5.813674837D-10 Lambda=-1.70071193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02561686 RMS(Int)= 0.00028010 Iteration 2 RMS(Cart)= 0.00053669 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R2 2.08897 0.00002 0.00000 0.00028 0.00028 2.08925 R3 2.08906 0.00003 0.00000 0.00013 0.00013 2.08919 R4 2.70731 0.00033 0.00000 0.00217 0.00217 2.70948 R5 2.71474 -0.00020 0.00000 -0.00111 -0.00111 2.71364 R6 1.89809 -0.00009 0.00000 -0.00062 -0.00062 1.89747 R7 2.88645 0.00007 0.00000 0.00051 0.00051 2.88696 R8 2.09222 0.00001 0.00000 -0.00035 -0.00035 2.09187 R9 2.09158 -0.00001 0.00000 0.00046 0.00046 2.09204 R10 2.06876 -0.00000 0.00000 -0.00002 -0.00002 2.06873 R11 2.07235 0.00000 0.00000 0.00027 0.00027 2.07262 R12 2.07274 -0.00000 0.00000 -0.00031 -0.00031 2.07243 A1 1.87428 -0.00004 0.00000 -0.00088 -0.00088 1.87339 A2 1.87383 -0.00005 0.00000 -0.00032 -0.00032 1.87351 A3 1.91471 0.00003 0.00000 0.00065 0.00065 1.91536 A4 1.86521 -0.00006 0.00000 -0.00076 -0.00076 1.86445 A5 1.96425 0.00004 0.00000 0.00262 0.00262 1.96687 A6 1.96693 0.00007 0.00000 -0.00145 -0.00145 1.96548 A7 2.11403 -0.00006 0.00000 -0.00114 -0.00121 2.11282 A8 2.08933 0.00012 0.00000 0.00192 0.00185 2.09118 A9 2.07975 -0.00006 0.00000 -0.00052 -0.00059 2.07916 A10 1.94245 0.00002 0.00000 0.00025 0.00025 1.94269 A11 1.93787 -0.00004 0.00000 -0.00466 -0.00466 1.93322 A12 1.93255 -0.00006 0.00000 0.00250 0.00250 1.93505 A13 1.90200 0.00003 0.00000 0.00140 0.00140 1.90340 A14 1.90265 0.00004 0.00000 0.00037 0.00036 1.90302 A15 1.84332 0.00001 0.00000 0.00020 0.00020 1.84352 A16 1.93567 0.00001 0.00000 0.00016 0.00016 1.93583 A17 1.93421 0.00002 0.00000 -0.00021 -0.00021 1.93400 A18 1.93367 0.00001 0.00000 0.00060 0.00060 1.93427 A19 1.88634 -0.00001 0.00000 -0.00157 -0.00157 1.88477 A20 1.88450 -0.00001 0.00000 0.00103 0.00103 1.88553 A21 1.88763 -0.00001 0.00000 -0.00004 -0.00004 1.88759 D1 -3.12033 -0.00003 0.00000 -0.03441 -0.03442 3.12843 D2 0.00716 -0.00001 0.00000 -0.01303 -0.01302 -0.00586 D3 -1.03474 -0.00003 0.00000 -0.03339 -0.03339 -1.06814 D4 2.09275 -0.00002 0.00000 -0.01201 -0.01200 2.08075 D5 1.07609 -0.00003 0.00000 -0.03352 -0.03352 1.04256 D6 -2.07960 -0.00002 0.00000 -0.01213 -0.01213 -2.09173 D7 3.10351 0.00005 0.00000 0.05449 0.05449 -3.12518 D8 -1.05758 0.00007 0.00000 0.05322 0.05321 -1.00437 D9 0.98427 0.00002 0.00000 0.05214 0.05213 1.03640 D10 -0.02406 0.00003 0.00000 0.03321 0.03322 0.00916 D11 2.09803 0.00006 0.00000 0.03193 0.03194 2.12998 D12 -2.14330 0.00000 0.00000 0.03085 0.03086 -2.11244 D13 3.13417 0.00002 0.00000 0.01140 0.01140 -3.13762 D14 -1.05384 0.00002 0.00000 0.00939 0.00939 -1.04444 D15 1.04165 0.00002 0.00000 0.00960 0.00960 1.05125 D16 0.99132 0.00003 0.00000 0.01614 0.01614 1.00747 D17 3.08651 0.00003 0.00000 0.01414 0.01414 3.10065 D18 -1.10119 0.00004 0.00000 0.01435 0.01435 -1.08684 D19 -1.01243 -0.00002 0.00000 0.01495 0.01495 -0.99748 D20 1.08275 -0.00002 0.00000 0.01295 0.01295 1.09570 D21 -3.10494 -0.00001 0.00000 0.01315 0.01315 -3.09179 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.085638 0.001800 NO RMS Displacement 0.025621 0.001200 NO Predicted change in Energy=-8.650810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030202 -0.051665 0.011401 2 1 0 -0.097129 -0.172329 1.097413 3 1 0 1.041157 0.044708 -0.243979 4 1 0 -0.507821 0.912351 -0.243153 5 7 0 -0.655884 -1.165702 -0.639143 6 6 0 -0.720734 -1.246321 -2.071405 7 6 0 -1.452448 -2.508790 -2.523806 8 1 0 -1.494636 -2.565771 -3.616234 9 1 0 -0.941889 -3.407600 -2.157194 10 1 0 -2.480912 -2.520884 -2.143250 11 1 0 -1.234769 -0.360491 -2.491478 12 1 0 0.294339 -1.239419 -2.513175 13 1 0 -1.062310 -1.901049 -0.089333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094743 0.000000 3 H 1.105585 1.772606 0.000000 4 H 1.105551 1.772658 1.775426 0.000000 5 N 1.433793 2.077167 2.121602 2.120621 0.000000 6 C 2.498423 3.403491 2.847895 2.836847 1.435994 7 C 3.806248 4.517651 4.235095 4.218756 2.447520 8 H 4.650272 5.468095 4.961547 4.944574 3.395110 9 H 4.098327 4.666162 4.417160 4.744887 2.722570 10 H 4.092132 4.658329 4.753364 4.392102 2.725727 11 H 2.794773 3.769585 3.224171 2.683942 2.101099 12 H 2.808838 3.785271 2.712189 3.229021 2.102464 13 H 2.120287 2.308336 2.869575 2.871644 1.004096 6 7 8 9 10 6 C 0.000000 7 C 1.527711 0.000000 8 H 2.174022 1.094726 0.000000 9 H 2.174258 1.096784 1.772852 0.000000 10 H 2.174373 1.096680 1.773256 1.776247 0.000000 11 H 1.106972 2.159540 2.489149 3.079350 2.518220 12 H 1.107060 2.159324 2.485232 2.521109 3.079125 13 H 2.115172 2.539334 3.614940 2.561298 2.572004 11 12 13 11 H 0.000000 12 H 1.763847 0.000000 13 H 2.858909 2.855391 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901539 -0.040948 -0.004478 2 1 0 2.572501 0.824026 -0.014012 3 1 0 2.159613 -0.648339 0.882535 4 1 0 2.141307 -0.653858 -0.892788 5 7 0 0.538442 0.403572 0.007045 6 6 0 -0.547277 -0.536263 0.004646 7 6 0 -1.898493 0.176496 -0.004852 8 1 0 -2.721266 -0.545629 -0.002577 9 1 0 -2.007436 0.816922 0.878845 10 1 0 -2.001271 0.805451 -0.897354 11 1 0 -0.485329 -1.205234 -0.875142 12 1 0 -0.495735 -1.200664 0.888669 13 1 0 0.333906 1.386608 0.010615 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7614429 3.8521494 3.5948789 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7803929991 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003092 0.000014 -0.000171 Ang= 0.35 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470665672 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000111803 -0.000303425 -0.000086989 2 1 -0.000026055 -0.000079532 -0.000012570 3 1 -0.000061691 -0.000076971 -0.000058756 4 1 -0.000072036 -0.000135690 -0.000043066 5 7 0.000260154 0.000608981 0.000320404 6 6 0.000085515 0.000006753 -0.000166769 7 6 0.000057454 0.000074838 -0.000015671 8 1 0.000002111 0.000022293 -0.000006756 9 1 0.000018588 0.000018486 0.000006874 10 1 -0.000001662 0.000011824 0.000030138 11 1 -0.000029617 -0.000073310 -0.000083567 12 1 -0.000033006 -0.000029243 -0.000126334 13 1 -0.000087950 -0.000045004 0.000243062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608981 RMS 0.000147262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672790 RMS 0.000124508 Search for a saddle point. Step number 18 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 4 5 6 7 8 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00825 0.00119 0.00180 0.00276 0.04672 Eigenvalues --- 0.05625 0.05723 0.05759 0.07265 0.07273 Eigenvalues --- 0.09116 0.11884 0.12392 0.15993 0.16016 Eigenvalues --- 0.16029 0.16066 0.16335 0.16642 0.20720 Eigenvalues --- 0.22318 0.28693 0.31223 0.32969 0.34761 Eigenvalues --- 0.34805 0.34813 0.34815 0.34819 0.34840 Eigenvalues --- 0.34849 0.35070 0.37721 Eigenvectors required to have negative eigenvalues: D10 D11 D2 D12 D4 1 -0.37786 -0.36776 0.36425 -0.35976 0.34745 D6 D5 D3 D9 D1 1 0.34733 -0.20232 -0.20220 0.18619 -0.18541 RFO step: Lambda0=9.432767178D-09 Lambda=-5.06681915D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712922 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 R2 2.08925 -0.00005 0.00000 -0.00017 -0.00017 2.08908 R3 2.08919 -0.00008 0.00000 -0.00014 -0.00014 2.08905 R4 2.70948 -0.00067 0.00000 -0.00179 -0.00179 2.70769 R5 2.71364 0.00036 0.00000 0.00082 0.00082 2.71445 R6 1.89747 0.00020 0.00000 0.00050 0.00050 1.89797 R7 2.88696 -0.00015 0.00000 -0.00041 -0.00041 2.88655 R8 2.09187 -0.00001 0.00000 0.00007 0.00007 2.09194 R9 2.09204 0.00002 0.00000 -0.00008 -0.00008 2.09196 R10 2.06873 0.00001 0.00000 0.00001 0.00001 2.06874 R11 2.07262 -0.00000 0.00000 -0.00008 -0.00008 2.07254 R12 2.07243 0.00001 0.00000 0.00011 0.00011 2.07253 A1 1.87339 0.00009 0.00000 0.00058 0.00058 1.87397 A2 1.87351 0.00011 0.00000 0.00043 0.00043 1.87394 A3 1.91536 -0.00006 0.00000 -0.00041 -0.00041 1.91495 A4 1.86445 0.00013 0.00000 0.00062 0.00062 1.86507 A5 1.96687 -0.00009 0.00000 -0.00107 -0.00107 1.96580 A6 1.96548 -0.00016 0.00000 -0.00003 -0.00003 1.96545 A7 2.11282 0.00007 0.00000 0.00059 0.00058 2.11341 A8 2.09118 -0.00018 0.00000 -0.00114 -0.00114 2.09004 A9 2.07916 0.00012 0.00000 0.00059 0.00058 2.07974 A10 1.94269 -0.00006 0.00000 -0.00023 -0.00023 1.94247 A11 1.93322 0.00007 0.00000 0.00160 0.00160 1.93482 A12 1.93505 0.00012 0.00000 -0.00003 -0.00003 1.93502 A13 1.90340 -0.00005 0.00000 -0.00078 -0.00078 1.90262 A14 1.90302 -0.00007 0.00000 -0.00047 -0.00047 1.90255 A15 1.84352 -0.00001 0.00000 -0.00012 -0.00012 1.84340 A16 1.93583 -0.00002 0.00000 -0.00011 -0.00011 1.93572 A17 1.93400 -0.00003 0.00000 0.00000 0.00000 1.93400 A18 1.93427 -0.00002 0.00000 -0.00028 -0.00028 1.93399 A19 1.88477 0.00003 0.00000 0.00053 0.00053 1.88530 A20 1.88553 0.00003 0.00000 -0.00017 -0.00017 1.88536 A21 1.88759 0.00002 0.00000 0.00005 0.00005 1.88764 D1 3.12843 0.00001 0.00000 0.01155 0.01155 3.13998 D2 -0.00586 0.00001 0.00000 0.00492 0.00492 -0.00094 D3 -1.06814 0.00003 0.00000 0.01131 0.01131 -1.05683 D4 2.08075 0.00003 0.00000 0.00468 0.00468 2.08543 D5 1.04256 0.00002 0.00000 0.01131 0.01131 1.05387 D6 -2.09173 0.00002 0.00000 0.00468 0.00468 -2.08705 D7 -3.12518 -0.00001 0.00000 -0.01500 -0.01500 -3.14018 D8 -1.00437 -0.00007 0.00000 -0.01504 -0.01504 -1.01941 D9 1.03640 0.00003 0.00000 -0.01421 -0.01422 1.02219 D10 0.00916 -0.00001 0.00000 -0.00841 -0.00841 0.00075 D11 2.12998 -0.00007 0.00000 -0.00846 -0.00846 2.12152 D12 -2.11244 0.00003 0.00000 -0.00763 -0.00763 -2.12007 D13 -3.13762 -0.00002 0.00000 -0.00397 -0.00397 3.14159 D14 -1.04444 -0.00002 0.00000 -0.00338 -0.00338 -1.04782 D15 1.05125 -0.00003 0.00000 -0.00350 -0.00350 1.04775 D16 1.00747 -0.00004 0.00000 -0.00530 -0.00530 1.00216 D17 3.10065 -0.00004 0.00000 -0.00471 -0.00471 3.09594 D18 -1.08684 -0.00004 0.00000 -0.00483 -0.00483 -1.09168 D19 -0.99748 0.00004 0.00000 -0.00448 -0.00448 -1.00196 D20 1.09570 0.00004 0.00000 -0.00389 -0.00389 1.09181 D21 -3.09179 0.00004 0.00000 -0.00401 -0.00401 -3.09580 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.024087 0.001800 NO RMS Displacement 0.007131 0.001200 NO Predicted change in Energy=-2.528668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028609 -0.052996 0.011498 2 1 0 -0.091108 -0.177088 1.097387 3 1 0 1.041903 0.036854 -0.249360 4 1 0 -0.501692 0.914519 -0.237866 5 7 0 -0.663546 -1.160588 -0.639000 6 6 0 -0.723978 -1.244040 -2.071728 7 6 0 -1.449400 -2.510076 -2.523566 8 1 0 -1.491811 -2.567267 -3.615981 9 1 0 -0.934447 -3.406200 -2.156650 10 1 0 -2.477748 -2.526866 -2.142714 11 1 0 -1.240077 -0.361617 -2.496508 12 1 0 0.292331 -1.234764 -2.510497 13 1 0 -1.075056 -1.892834 -0.088347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094742 0.000000 3 H 1.105493 1.772911 0.000000 4 H 1.105476 1.772875 1.775701 0.000000 5 N 1.432848 2.076053 2.119963 2.119711 0.000000 6 C 2.498390 3.403263 2.842543 2.841098 1.436428 7 C 3.805580 4.516535 4.226755 4.224977 2.447504 8 H 4.649852 5.467244 4.953311 4.951245 3.395171 9 H 4.094555 4.661238 4.404355 4.747381 2.723861 10 H 4.093769 4.660017 4.748199 4.401860 2.723821 11 H 2.802320 3.777600 3.227366 2.697258 2.102636 12 H 2.803576 3.779224 2.700299 3.227188 2.102785 13 H 2.118968 2.306058 2.868997 2.869205 1.004362 6 7 8 9 10 6 C 0.000000 7 C 1.527495 0.000000 8 H 2.173756 1.094733 0.000000 9 H 2.174039 1.096742 1.773164 0.000000 10 H 2.174026 1.096736 1.773196 1.776289 0.000000 11 H 1.107008 2.158802 2.486259 3.078701 2.518989 12 H 1.107019 2.158754 2.486125 2.518993 3.078657 13 H 2.116126 2.539963 3.615625 2.566695 2.567092 11 12 13 11 H 0.000000 12 H 1.763763 0.000000 13 H 2.858513 2.858254 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901214 -0.040969 -0.000373 2 1 0 2.571787 0.824358 -0.001666 3 1 0 2.150615 -0.650464 0.887564 4 1 0 2.148600 -0.651505 -0.888136 5 7 0 0.538921 0.403112 0.000622 6 6 0 -0.547533 -0.536539 0.000394 7 6 0 -1.898117 0.177018 -0.000412 8 1 0 -2.721273 -0.544684 -0.000583 9 1 0 -2.003836 0.812024 0.887526 10 1 0 -2.002998 0.811575 -0.888763 11 1 0 -0.491549 -1.203560 -0.881318 12 1 0 -0.492501 -1.203209 0.882445 13 1 0 0.335326 1.386622 0.000914 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7577398 3.8532563 3.5957074 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7922838565 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001114 0.000017 0.000114 Ang= -0.13 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668045 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000027752 0.000063301 0.000021562 2 1 0.000009882 0.000008469 -0.000000456 3 1 0.000008066 0.000016755 0.000008923 4 1 0.000014275 0.000024487 0.000014085 5 7 -0.000060064 -0.000108107 -0.000064067 6 6 0.000003304 -0.000013615 0.000027408 7 6 -0.000008902 -0.000013426 -0.000000133 8 1 -0.000000132 -0.000000845 0.000000712 9 1 -0.000002080 -0.000000397 -0.000000427 10 1 -0.000000927 -0.000003012 -0.000001436 11 1 0.000000974 0.000002937 0.000020488 12 1 0.000002160 0.000007479 0.000019373 13 1 0.000005690 0.000015976 -0.000046032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108107 RMS 0.000028073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133836 RMS 0.000023662 Search for a saddle point. Step number 19 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 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00854 0.00053 0.00182 0.00282 0.04674 Eigenvalues --- 0.05629 0.05723 0.05762 0.07277 0.07279 Eigenvalues --- 0.09269 0.11940 0.12390 0.15995 0.16025 Eigenvalues --- 0.16043 0.16088 0.16385 0.16924 0.20733 Eigenvalues --- 0.22369 0.28717 0.32076 0.33657 0.34770 Eigenvalues --- 0.34805 0.34814 0.34815 0.34820 0.34840 Eigenvalues --- 0.34897 0.35171 0.37839 Eigenvectors required to have negative eigenvalues: D10 D2 D11 D12 D6 1 -0.37891 0.37781 -0.36581 -0.36360 0.35950 D4 D3 D5 D9 D8 1 0.35934 -0.18430 -0.18414 0.17689 0.17468 RFO step: Lambda0=2.521652965D-10 Lambda=-2.38414788D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334981 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00000 0.00000 -0.00001 -0.00001 2.06876 R2 2.08908 0.00001 0.00000 0.00003 0.00003 2.08911 R3 2.08905 0.00001 0.00000 0.00005 0.00005 2.08909 R4 2.70769 0.00013 0.00000 0.00064 0.00064 2.70833 R5 2.71445 -0.00006 0.00000 -0.00021 -0.00021 2.71424 R6 1.89797 -0.00004 0.00000 -0.00016 -0.00016 1.89781 R7 2.88655 0.00002 0.00000 0.00011 0.00011 2.88666 R8 2.09194 -0.00001 0.00000 0.00003 0.00003 2.09198 R9 2.09196 -0.00001 0.00000 -0.00009 -0.00009 2.09187 R10 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 R11 2.07254 -0.00000 0.00000 -0.00003 -0.00003 2.07251 R12 2.07253 0.00000 0.00000 0.00003 0.00003 2.07256 A1 1.87397 -0.00002 0.00000 -0.00014 -0.00014 1.87384 A2 1.87394 -0.00002 0.00000 -0.00019 -0.00019 1.87375 A3 1.91495 0.00001 0.00000 0.00004 0.00004 1.91499 A4 1.86507 -0.00003 0.00000 -0.00019 -0.00019 1.86488 A5 1.96580 0.00002 0.00000 -0.00011 -0.00011 1.96569 A6 1.96545 0.00004 0.00000 0.00055 0.00055 1.96600 A7 2.11341 0.00000 0.00000 0.00004 0.00004 2.11344 A8 2.09004 0.00003 0.00000 0.00022 0.00022 2.09026 A9 2.07974 -0.00003 0.00000 -0.00026 -0.00026 2.07948 A10 1.94247 0.00001 0.00000 0.00007 0.00007 1.94254 A11 1.93482 -0.00002 0.00000 0.00027 0.00027 1.93509 A12 1.93502 -0.00002 0.00000 -0.00061 -0.00061 1.93441 A13 1.90262 0.00001 0.00000 -0.00001 -0.00001 1.90261 A14 1.90255 0.00001 0.00000 0.00022 0.00022 1.90277 A15 1.84340 0.00000 0.00000 0.00005 0.00005 1.84345 A16 1.93572 -0.00000 0.00000 0.00000 0.00000 1.93572 A17 1.93400 0.00000 0.00000 0.00002 0.00002 1.93403 A18 1.93399 0.00000 0.00000 0.00003 0.00003 1.93402 A19 1.88530 -0.00000 0.00000 0.00014 0.00014 1.88544 A20 1.88536 -0.00000 0.00000 -0.00018 -0.00018 1.88518 A21 1.88764 -0.00000 0.00000 -0.00002 -0.00002 1.88762 D1 3.13998 0.00001 0.00000 0.00326 0.00326 -3.13994 D2 -0.00094 0.00000 0.00000 0.00047 0.00047 -0.00047 D3 -1.05683 -0.00000 0.00000 0.00304 0.00304 -1.05379 D4 2.08543 -0.00000 0.00000 0.00025 0.00025 2.08568 D5 1.05387 0.00000 0.00000 0.00312 0.00312 1.05699 D6 -2.08705 0.00000 0.00000 0.00033 0.00033 -2.08673 D7 -3.14018 -0.00000 0.00000 -0.00711 -0.00711 3.13589 D8 -1.01941 0.00000 0.00000 -0.00688 -0.00688 -1.02629 D9 1.02219 -0.00001 0.00000 -0.00703 -0.00703 1.01516 D10 0.00075 0.00000 0.00000 -0.00434 -0.00434 -0.00359 D11 2.12152 0.00001 0.00000 -0.00411 -0.00411 2.11741 D12 -2.12007 -0.00001 0.00000 -0.00425 -0.00425 -2.12432 D13 3.14159 -0.00000 0.00000 -0.00041 -0.00041 3.14119 D14 -1.04782 -0.00000 0.00000 -0.00021 -0.00021 -1.04803 D15 1.04775 -0.00000 0.00000 -0.00021 -0.00021 1.04755 D16 1.00216 0.00001 0.00000 -0.00079 -0.00079 1.00137 D17 3.09594 0.00001 0.00000 -0.00060 -0.00060 3.09534 D18 -1.09168 0.00001 0.00000 -0.00059 -0.00059 -1.09227 D19 -1.00196 -0.00001 0.00000 -0.00097 -0.00097 -1.00293 D20 1.09181 -0.00001 0.00000 -0.00078 -0.00078 1.09103 D21 -3.09580 -0.00001 0.00000 -0.00077 -0.00077 -3.09657 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010351 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-1.190809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027479 -0.053424 0.011546 2 1 0 -0.088956 -0.178070 1.097426 3 1 0 1.043037 0.032929 -0.250534 4 1 0 -0.497271 0.916120 -0.236268 5 7 0 -0.666988 -1.158742 -0.639086 6 6 0 -0.726085 -1.242988 -2.071711 7 6 0 -1.448149 -2.510974 -2.523663 8 1 0 -1.489882 -2.568494 -3.616086 9 1 0 -0.931271 -3.405729 -2.156166 10 1 0 -2.476722 -2.530189 -2.143487 11 1 0 -1.243707 -0.361973 -2.497605 12 1 0 0.290769 -1.231537 -2.509043 13 1 0 -1.080533 -1.889892 -0.088657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094738 0.000000 3 H 1.105508 1.772830 0.000000 4 H 1.105501 1.772770 1.775606 0.000000 5 N 1.433185 2.076370 2.120198 2.120405 0.000000 6 C 2.498614 3.403441 2.841557 2.843053 1.436316 7 C 3.805934 4.516872 4.224283 4.228630 2.447524 8 H 4.650152 5.467533 4.950760 4.954894 3.395156 9 H 4.093136 4.659736 4.399284 4.748972 2.724028 10 H 4.096013 4.662340 4.747795 4.408260 2.723826 11 H 2.805397 3.780413 3.230244 2.702652 2.102746 12 H 2.800465 3.776322 2.695487 3.224739 2.102223 13 H 2.119334 2.306589 2.869320 2.869788 1.004277 6 7 8 9 10 6 C 0.000000 7 C 1.527555 0.000000 8 H 2.173809 1.094732 0.000000 9 H 2.174093 1.096724 1.773239 0.000000 10 H 2.174113 1.096753 1.773095 1.776274 0.000000 11 H 1.107026 2.158861 2.486028 3.078741 2.519303 12 H 1.106971 2.158937 2.486708 2.518931 3.078820 13 H 2.115802 2.539712 3.615359 2.568002 2.565473 11 12 13 11 H 0.000000 12 H 1.763772 0.000000 13 H 2.857305 2.858701 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901430 -0.040931 0.001574 2 1 0 2.571957 0.824428 0.001948 3 1 0 2.147807 -0.649578 0.890953 4 1 0 2.152428 -0.652279 -0.884645 5 7 0 0.538781 0.403134 -0.002396 6 6 0 -0.547545 -0.536493 -0.001646 7 6 0 -1.898264 0.176929 0.001706 8 1 0 -2.721335 -0.544868 0.001846 9 1 0 -2.002166 0.810362 0.890959 10 1 0 -2.005166 0.813042 -0.885311 11 1 0 -0.493636 -1.202439 -0.884321 12 1 0 -0.489991 -1.204138 0.879446 13 1 0 0.334906 1.386498 -0.003913 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7601398 3.8526224 3.5952000 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7864017869 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000019 -0.000028 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470667962 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000032308 -0.000064841 -0.000031898 2 1 -0.000009297 -0.000011490 -0.000002115 3 1 -0.000009645 -0.000014992 -0.000008672 4 1 -0.000015712 -0.000028710 -0.000014688 5 7 0.000057092 0.000119682 0.000056663 6 6 -0.000010689 0.000019980 -0.000024782 7 6 0.000005966 0.000012378 0.000005562 8 1 0.000001192 0.000002112 0.000000774 9 1 0.000001862 -0.000001101 0.000000441 10 1 0.000001800 0.000003626 0.000002675 11 1 0.000005233 0.000002440 -0.000017809 12 1 0.000001303 -0.000014599 -0.000009329 13 1 0.000003204 -0.000024484 0.000043179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119682 RMS 0.000029296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148623 RMS 0.000024518 Search for a saddle point. Step number 20 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 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00870 0.00081 0.00158 0.00281 0.04688 Eigenvalues --- 0.05616 0.05723 0.05761 0.07280 0.07288 Eigenvalues --- 0.09284 0.11890 0.12391 0.15996 0.16028 Eigenvalues --- 0.16053 0.16102 0.16394 0.16988 0.20746 Eigenvalues --- 0.22384 0.28734 0.32136 0.33810 0.34774 Eigenvalues --- 0.34806 0.34814 0.34816 0.34822 0.34841 Eigenvalues --- 0.34904 0.35254 0.37902 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D10 D12 1 0.38547 0.37040 0.36968 -0.36299 -0.34792 D11 D8 D9 D7 D5 1 -0.34635 0.19712 0.19555 0.18049 -0.17711 RFO step: Lambda0=3.457395436D-09 Lambda=-2.96103858D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338725 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06875 R2 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08907 R3 2.08909 -0.00002 0.00000 -0.00001 -0.00001 2.08909 R4 2.70833 -0.00015 0.00000 -0.00024 -0.00024 2.70809 R5 2.71424 0.00004 0.00000 0.00002 0.00002 2.71427 R6 1.89781 0.00004 0.00000 0.00006 0.00006 1.89786 R7 2.88666 -0.00002 0.00000 -0.00006 -0.00006 2.88660 R8 2.09198 0.00001 0.00000 -0.00006 -0.00006 2.09192 R9 2.09187 0.00000 0.00000 0.00009 0.00009 2.09197 R10 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 R11 2.07251 0.00000 0.00000 0.00003 0.00003 2.07254 R12 2.07256 -0.00000 0.00000 -0.00003 -0.00003 2.07253 A1 1.87384 0.00002 0.00000 0.00000 0.00000 1.87384 A2 1.87375 0.00002 0.00000 0.00012 0.00012 1.87387 A3 1.91499 -0.00001 0.00000 -0.00002 -0.00002 1.91496 A4 1.86488 0.00003 0.00000 0.00007 0.00007 1.86494 A5 1.96569 -0.00001 0.00000 0.00004 0.00004 1.96573 A6 1.96600 -0.00004 0.00000 -0.00020 -0.00020 1.96580 A7 2.11344 -0.00001 0.00000 -0.00005 -0.00005 2.11339 A8 2.09026 -0.00002 0.00000 -0.00005 -0.00005 2.09021 A9 2.07948 0.00003 0.00000 0.00010 0.00010 2.07958 A10 1.94254 -0.00002 0.00000 -0.00006 -0.00006 1.94248 A11 1.93509 0.00002 0.00000 -0.00041 -0.00041 1.93468 A12 1.93441 0.00001 0.00000 0.00053 0.00053 1.93494 A13 1.90261 -0.00000 0.00000 0.00004 0.00004 1.90265 A14 1.90277 -0.00000 0.00000 -0.00009 -0.00009 1.90268 A15 1.84345 -0.00000 0.00000 -0.00000 -0.00000 1.84345 A16 1.93572 -0.00000 0.00000 -0.00000 -0.00000 1.93571 A17 1.93403 0.00000 0.00000 -0.00003 -0.00003 1.93400 A18 1.93402 -0.00001 0.00000 -0.00001 -0.00001 1.93402 A19 1.88544 0.00000 0.00000 -0.00015 -0.00015 1.88529 A20 1.88518 0.00000 0.00000 0.00017 0.00017 1.88536 A21 1.88762 0.00000 0.00000 0.00001 0.00001 1.88763 D1 -3.13994 -0.00000 0.00000 -0.00124 -0.00124 -3.14118 D2 -0.00047 -0.00000 0.00000 0.00089 0.00089 0.00042 D3 -1.05379 0.00000 0.00000 -0.00122 -0.00122 -1.05501 D4 2.08568 0.00000 0.00000 0.00091 0.00091 2.08659 D5 1.05699 0.00000 0.00000 -0.00125 -0.00125 1.05574 D6 -2.08673 -0.00000 0.00000 0.00088 0.00088 -2.08585 D7 3.13589 0.00000 0.00000 0.00694 0.00694 -3.14035 D8 -1.02629 0.00000 0.00000 0.00667 0.00667 -1.01962 D9 1.01516 0.00001 0.00000 0.00673 0.00673 1.02189 D10 -0.00359 0.00001 0.00000 0.00483 0.00483 0.00124 D11 2.11741 0.00000 0.00000 0.00455 0.00455 2.12197 D12 -2.12432 0.00002 0.00000 0.00462 0.00462 -2.11971 D13 3.14119 0.00000 0.00000 0.00061 0.00061 -3.14139 D14 -1.04803 0.00000 0.00000 0.00041 0.00041 -1.04763 D15 1.04755 0.00000 0.00000 0.00040 0.00040 1.04795 D16 1.00137 -0.00001 0.00000 0.00115 0.00115 1.00252 D17 3.09534 -0.00001 0.00000 0.00094 0.00094 3.09627 D18 -1.09227 -0.00001 0.00000 0.00093 0.00093 -1.09134 D19 -1.00293 0.00000 0.00000 0.00118 0.00118 -1.00175 D20 1.09103 0.00000 0.00000 0.00097 0.00097 1.09200 D21 -3.09657 0.00000 0.00000 0.00096 0.00096 -3.09561 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009650 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-1.463229D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028697 -0.052832 0.011506 2 1 0 -0.089797 -0.177696 1.097381 3 1 0 1.041486 0.037598 -0.250476 4 1 0 -0.502263 0.914818 -0.236511 5 7 0 -0.663926 -1.160476 -0.639084 6 6 0 -0.723888 -1.244171 -2.071717 7 6 0 -1.449435 -2.510152 -2.523598 8 1 0 -1.491294 -2.567623 -3.616017 9 1 0 -0.934903 -3.406314 -2.156186 10 1 0 -2.477984 -2.526589 -2.143274 11 1 0 -1.239712 -0.361691 -2.496682 12 1 0 0.292604 -1.235055 -2.510073 13 1 0 -1.075427 -1.892781 -0.088603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094737 0.000000 3 H 1.105489 1.772815 0.000000 4 H 1.105497 1.772846 1.775633 0.000000 5 N 1.433059 2.076245 2.120102 2.120152 0.000000 6 C 2.498478 3.403325 2.841900 2.842240 1.436328 7 C 3.805741 4.516686 4.226441 4.225910 2.447456 8 H 4.649977 5.467364 4.952679 4.952438 3.395105 9 H 4.094623 4.660888 4.404359 4.748106 2.723750 10 H 4.094087 4.660749 4.748096 4.402556 2.723905 11 H 2.802313 3.778022 3.226258 2.698459 2.102441 12 H 2.803434 3.778619 2.699306 3.228444 2.102644 13 H 2.119215 2.306413 2.869475 2.869321 1.004306 6 7 8 9 10 6 C 0.000000 7 C 1.527522 0.000000 8 H 2.173776 1.094731 0.000000 9 H 2.174057 1.096741 1.773156 0.000000 10 H 2.174067 1.096736 1.773193 1.776283 0.000000 11 H 1.106996 2.158840 2.486431 3.078729 2.518927 12 H 1.107021 2.158878 2.486191 2.519201 3.078759 13 H 2.115895 2.539730 3.615385 2.566209 2.567207 11 12 13 11 H 0.000000 12 H 1.763785 0.000000 13 H 2.858333 2.857906 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901320 -0.040943 -0.000359 2 1 0 2.571863 0.824402 0.000272 3 1 0 2.150140 -0.651755 0.886829 4 1 0 2.149656 -0.650139 -0.888802 5 7 0 0.538804 0.403137 0.000472 6 6 0 -0.547517 -0.536514 0.000397 7 6 0 -1.898178 0.176954 -0.000393 8 1 0 -2.721277 -0.544810 -0.000234 9 1 0 -2.003805 0.812183 0.887395 10 1 0 -2.003266 0.811276 -0.888888 11 1 0 -0.491445 -1.203503 -0.881319 12 1 0 -0.492246 -1.203143 0.882466 13 1 0 0.335005 1.386548 0.001113 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7592367 3.8529964 3.5955033 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7899240256 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000074 0.000030 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668088 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006469 -0.000024096 -0.000006104 2 1 -0.000003086 -0.000002295 0.000000679 3 1 -0.000000925 -0.000006101 -0.000002708 4 1 -0.000004679 -0.000005891 -0.000005476 5 7 0.000016412 0.000043564 0.000025525 6 6 -0.000002320 0.000005956 -0.000016875 7 6 0.000000818 -0.000000432 -0.000002579 8 1 -0.000000319 -0.000000625 -0.000000261 9 1 0.000000659 -0.000001490 -0.000000216 10 1 0.000001394 0.000000182 0.000000646 11 1 0.000000239 -0.000000987 -0.000006033 12 1 -0.000002418 -0.000000985 -0.000000060 13 1 0.000000694 -0.000006798 0.000013462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043564 RMS 0.000010423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042690 RMS 0.000007650 Search for a saddle point. Step number 21 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 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00899 -0.00005 0.00135 0.00288 0.04701 Eigenvalues --- 0.05614 0.05723 0.05761 0.07283 0.07297 Eigenvalues --- 0.09321 0.11940 0.12393 0.15996 0.16028 Eigenvalues --- 0.16060 0.16107 0.16413 0.17120 0.20760 Eigenvalues --- 0.22408 0.28777 0.32070 0.34145 0.34775 Eigenvalues --- 0.34807 0.34814 0.34817 0.34824 0.34842 Eigenvalues --- 0.34909 0.35477 0.38006 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D2 D4 1 -0.37777 -0.36297 -0.36171 0.34652 0.33280 D6 D5 D3 D1 D8 1 0.33156 -0.22528 -0.22404 -0.21032 0.19179 RFO step: Lambda0=1.595689572D-09 Lambda=-4.74040498D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.14325177 RMS(Int)= 0.26656255 Iteration 2 RMS(Cart)= 0.09867770 RMS(Int)= 0.19381244 Iteration 3 RMS(Cart)= 0.08589654 RMS(Int)= 0.12588491 Iteration 4 RMS(Cart)= 0.08394789 RMS(Int)= 0.05904348 Iteration 5 RMS(Cart)= 0.07409682 RMS(Int)= 0.00550562 Iteration 6 RMS(Cart)= 0.00477364 RMS(Int)= 0.00308389 Iteration 7 RMS(Cart)= 0.00001798 RMS(Int)= 0.00308386 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.00308386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06875 0.00000 0.00000 0.00066 0.00066 2.06941 R2 2.08907 -0.00000 0.00000 -0.01442 -0.01442 2.07465 R3 2.08909 -0.00000 0.00000 0.00654 0.00654 2.09562 R4 2.70809 -0.00004 0.00000 -0.07266 -0.07266 2.63543 R5 2.71427 0.00003 0.00000 0.00344 0.00344 2.71771 R6 1.89786 0.00001 0.00000 0.01548 0.01548 1.91334 R7 2.88660 0.00000 0.00000 0.00046 0.00046 2.88706 R8 2.09192 0.00000 0.00000 0.00311 0.00311 2.09503 R9 2.09197 -0.00000 0.00000 -0.00014 -0.00014 2.09182 R10 2.06874 0.00000 0.00000 -0.00083 -0.00083 2.06792 R11 2.07254 0.00000 0.00000 0.00175 0.00175 2.07429 R12 2.07253 -0.00000 0.00000 -0.00067 -0.00067 2.07186 A1 1.87384 0.00001 0.00000 0.00597 0.00388 1.87772 A2 1.87387 0.00001 0.00000 0.02075 0.01977 1.89365 A3 1.91496 -0.00000 0.00000 -0.00718 -0.00870 1.90627 A4 1.86494 0.00001 0.00000 0.01701 0.01817 1.88311 A5 1.96573 -0.00001 0.00000 -0.09308 -0.09337 1.87237 A6 1.96580 -0.00001 0.00000 0.05969 0.05974 2.02554 A7 2.11339 0.00000 0.00000 0.00805 -0.00380 2.10960 A8 2.09021 -0.00001 0.00000 -0.03141 -0.04253 2.04768 A9 2.07958 0.00001 0.00000 0.02336 0.01015 2.08973 A10 1.94248 0.00000 0.00000 -0.00844 -0.00888 1.93360 A11 1.93468 0.00000 0.00000 0.05580 0.05601 1.99069 A12 1.93494 -0.00000 0.00000 -0.04563 -0.04556 1.88937 A13 1.90265 -0.00000 0.00000 -0.00543 -0.00578 1.89688 A14 1.90268 -0.00000 0.00000 0.00660 0.00595 1.90863 A15 1.84345 -0.00000 0.00000 -0.00263 -0.00208 1.84137 A16 1.93571 0.00000 0.00000 -0.00063 -0.00063 1.93508 A17 1.93400 0.00000 0.00000 0.00139 0.00138 1.93538 A18 1.93402 -0.00000 0.00000 0.00103 0.00103 1.93505 A19 1.88529 -0.00000 0.00000 0.00250 0.00250 1.88779 A20 1.88536 0.00000 0.00000 -0.00323 -0.00323 1.88213 A21 1.88763 0.00000 0.00000 -0.00114 -0.00114 1.88649 D1 -3.14118 -0.00000 0.00000 1.15734 1.15415 -1.98703 D2 0.00042 -0.00000 0.00000 0.86547 0.86763 0.86804 D3 -1.05501 0.00000 0.00000 1.09966 1.09832 0.04331 D4 2.08659 -0.00000 0.00000 0.80778 0.81179 2.89838 D5 1.05574 -0.00000 0.00000 1.09735 1.09386 2.14960 D6 -2.08585 -0.00000 0.00000 0.80548 0.80733 -1.27851 D7 -3.14035 -0.00000 0.00000 -0.40210 -0.40359 2.73925 D8 -1.01962 -0.00000 0.00000 -0.37626 -0.37748 -1.39710 D9 1.02189 -0.00000 0.00000 -0.37318 -0.37531 0.64658 D10 0.00124 -0.00000 0.00000 -0.11197 -0.11024 -0.10901 D11 2.12197 -0.00000 0.00000 -0.08614 -0.08414 2.03783 D12 -2.11971 0.00000 0.00000 -0.08306 -0.08196 -2.20167 D13 -3.14139 0.00000 0.00000 0.16231 0.16230 -2.97909 D14 -1.04763 0.00000 0.00000 0.16595 0.16593 -0.88169 D15 1.04795 0.00000 0.00000 0.16611 0.16609 1.21404 D16 1.00252 -0.00000 0.00000 0.10132 0.10137 1.10389 D17 3.09627 -0.00000 0.00000 0.10496 0.10501 -3.08190 D18 -1.09134 -0.00000 0.00000 0.10512 0.10517 -0.98617 D19 -1.00175 0.00000 0.00000 0.10381 0.10377 -0.89798 D20 1.09200 0.00000 0.00000 0.10745 0.10741 1.19941 D21 -3.09561 0.00000 0.00000 0.10761 0.10757 -2.98804 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 1.423988 0.001800 NO RMS Displacement 0.426473 0.001200 NO Predicted change in Energy=-1.536448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038475 -0.083304 -0.009061 2 1 0 0.550851 -0.654484 0.715966 3 1 0 0.657007 0.323908 -0.754560 4 1 0 -0.512205 0.770271 0.517031 5 7 0 -0.904655 -0.947008 -0.678895 6 6 0 -0.749553 -1.203178 -2.085519 7 6 0 -1.387859 -2.537698 -2.467213 8 1 0 -1.131023 -2.813001 -3.494696 9 1 0 -1.044374 -3.340343 -1.801891 10 1 0 -2.480611 -2.482094 -2.397574 11 1 0 -1.167228 -0.410203 -2.738070 12 1 0 0.332912 -1.235337 -2.314789 13 1 0 -1.468024 -1.570490 -0.114062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095087 0.000000 3 H 1.097855 1.769454 0.000000 4 H 1.108956 1.788740 1.784164 0.000000 5 N 1.394607 2.037082 2.014880 2.129156 0.000000 6 C 2.464027 3.136947 2.466142 3.274768 1.438148 7 C 3.726580 4.175849 3.911963 4.540391 2.441692 8 H 4.560105 5.021710 4.532726 5.414493 3.385544 9 H 3.851542 4.012254 4.173528 4.749501 2.647394 10 H 4.174113 4.714239 4.518606 4.790348 2.791771 11 H 2.971269 3.865467 2.793039 3.523955 2.144133 12 H 2.604130 3.093600 2.229484 3.571540 2.071437 13 H 2.065516 2.367249 2.918003 2.605961 1.012498 6 7 8 9 10 6 C 0.000000 7 C 1.527766 0.000000 8 H 2.173207 1.094294 0.000000 9 H 2.175969 1.097667 1.775158 0.000000 10 H 2.174757 1.096380 1.770470 1.776009 0.000000 11 H 1.108641 2.155987 2.519371 3.078514 2.476620 12 H 1.106946 2.163430 2.454447 2.567300 3.078501 13 H 2.130203 2.545435 3.617471 2.482061 2.659095 11 12 13 11 H 0.000000 12 H 1.763642 0.000000 13 H 2.884817 2.863372 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857529 -0.026795 0.102594 2 1 0 2.205022 0.496812 0.999422 3 1 0 1.821455 -1.098651 0.337349 4 1 0 2.605378 0.120632 -0.702869 5 7 0 0.555090 0.377375 -0.189344 6 6 0 -0.542731 -0.546972 -0.096390 7 6 0 -1.862341 0.196727 0.102636 8 1 0 -2.671742 -0.501339 0.337271 9 1 0 -1.784261 0.919106 0.925402 10 1 0 -2.143173 0.743720 -0.805098 11 1 0 -0.642671 -1.219508 -0.972056 12 1 0 -0.362805 -1.213053 0.769227 13 1 0 0.372421 1.372895 -0.216276 --------------------------------------------------------------------- Rotational constants (GHZ): 25.5545280 3.9674102 3.7227569 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 133.8524458266 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998296 -0.058268 0.002602 0.001508 Ang= -6.69 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.464654092 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.019254563 0.012289975 0.010906124 2 1 0.007994634 0.005268412 0.008203376 3 1 0.001688703 0.003479817 0.004854285 4 1 0.000461122 -0.001864486 -0.002195371 5 7 -0.031925157 -0.009677827 -0.012610668 6 6 0.003515657 -0.008010631 -0.000010426 7 6 -0.000625984 -0.000356818 -0.001967541 8 1 -0.000755798 -0.000150004 -0.000806713 9 1 0.000625332 0.000792928 -0.000770133 10 1 -0.000249301 -0.000439401 0.000548974 11 1 -0.000878226 0.000399611 0.003402003 12 1 -0.001725903 -0.001521915 -0.002415891 13 1 0.002620356 -0.000209662 -0.007138021 ------------------------------------------------------------------- Cartesian Forces: Max 0.031925157 RMS 0.007653492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040589820 RMS 0.006707879 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00895 -0.00029 0.00135 0.00301 0.04712 Eigenvalues --- 0.05613 0.05723 0.05761 0.07270 0.07307 Eigenvalues --- 0.09318 0.11627 0.12398 0.15988 0.16026 Eigenvalues --- 0.16058 0.16094 0.16391 0.17017 0.20682 Eigenvalues --- 0.22380 0.28781 0.32203 0.34165 0.34775 Eigenvalues --- 0.34807 0.34816 0.34817 0.34825 0.34845 Eigenvalues --- 0.34918 0.35481 0.38016 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D2 D4 1 0.37926 0.36528 0.36288 -0.32532 -0.31228 D6 D5 D3 D1 D8 1 -0.31081 0.23994 0.23846 0.22542 -0.20154 RFO step: Lambda0=1.171651555D-04 Lambda=-9.45562569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09564863 RMS(Int)= 0.06927722 Iteration 2 RMS(Cart)= 0.07971038 RMS(Int)= 0.00710861 Iteration 3 RMS(Cart)= 0.00764024 RMS(Int)= 0.00064922 Iteration 4 RMS(Cart)= 0.00007858 RMS(Int)= 0.00064493 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00064493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 0.00699 0.00000 0.02581 0.02581 2.09523 R2 2.07465 -0.00094 0.00000 -0.01326 -0.01326 2.06138 R3 2.09562 -0.00267 0.00000 -0.00824 -0.00824 2.08739 R4 2.63543 0.04059 0.00000 0.13680 0.13680 2.77223 R5 2.71771 0.00362 0.00000 0.01826 0.01826 2.73597 R6 1.91334 -0.00531 0.00000 -0.01197 -0.01197 1.90138 R7 2.88706 0.00130 0.00000 0.00212 0.00212 2.88918 R8 2.09503 -0.00139 0.00000 -0.00541 -0.00541 2.08962 R9 2.09182 -0.00114 0.00000 -0.00606 -0.00606 2.08577 R10 2.06792 0.00062 0.00000 0.00140 0.00140 2.06932 R11 2.07429 -0.00085 0.00000 -0.00299 -0.00299 2.07130 R12 2.07186 0.00026 0.00000 0.00084 0.00084 2.07269 A1 1.87772 -0.00678 0.00000 -0.02279 -0.02572 1.85200 A2 1.89365 -0.00568 0.00000 -0.03620 -0.03552 1.85813 A3 1.90627 0.01519 0.00000 0.12366 0.12260 2.02887 A4 1.88311 -0.00371 0.00000 -0.03534 -0.03597 1.84715 A5 1.87237 0.00734 0.00000 0.01532 0.01329 1.88566 A6 2.02554 -0.00675 0.00000 -0.04582 -0.04569 1.97985 A7 2.10960 0.00813 0.00000 0.04181 0.04182 2.15142 A8 2.04768 0.00086 0.00000 0.01517 0.01525 2.06293 A9 2.08973 -0.00880 0.00000 -0.05530 -0.05537 2.03436 A10 1.93360 0.00419 0.00000 0.01315 0.01272 1.94632 A11 1.99069 -0.00496 0.00000 -0.04139 -0.04131 1.94938 A12 1.88937 0.00256 0.00000 0.04437 0.04442 1.93380 A13 1.89688 0.00004 0.00000 -0.01455 -0.01487 1.88201 A14 1.90863 -0.00300 0.00000 -0.01006 -0.01073 1.89790 A15 1.84137 0.00095 0.00000 0.00914 0.00949 1.85085 A16 1.93508 0.00073 0.00000 0.00002 0.00002 1.93510 A17 1.93538 -0.00091 0.00000 -0.00450 -0.00450 1.93088 A18 1.93505 0.00043 0.00000 0.00042 0.00042 1.93547 A19 1.88779 0.00003 0.00000 0.00330 0.00330 1.89109 A20 1.88213 -0.00045 0.00000 -0.00168 -0.00168 1.88044 A21 1.88649 0.00017 0.00000 0.00267 0.00267 1.88916 D1 -1.98703 -0.00131 0.00000 0.39894 0.39740 -1.58963 D2 0.86804 -0.00207 0.00000 0.39609 0.39487 1.26292 D3 0.04331 0.00257 0.00000 0.44463 0.44536 0.48866 D4 2.89838 0.00182 0.00000 0.44178 0.44283 -2.94198 D5 2.14960 -0.00109 0.00000 0.38071 0.38105 2.53065 D6 -1.27851 -0.00184 0.00000 0.37786 0.37852 -0.89999 D7 2.73925 0.00105 0.00000 -0.00777 -0.00776 2.73149 D8 -1.39710 0.00068 0.00000 -0.04751 -0.04739 -1.44449 D9 0.64658 0.00061 0.00000 -0.03115 -0.03178 0.61480 D10 -0.10901 0.00017 0.00000 -0.01676 -0.01642 -0.12542 D11 2.03783 -0.00020 0.00000 -0.05650 -0.05605 1.98178 D12 -2.20167 -0.00027 0.00000 -0.04014 -0.04044 -2.24211 D13 -2.97909 -0.00280 0.00000 -0.07646 -0.07641 -3.05550 D14 -0.88169 -0.00289 0.00000 -0.07529 -0.07523 -0.95692 D15 1.21404 -0.00299 0.00000 -0.07463 -0.07457 1.13947 D16 1.10389 0.00058 0.00000 -0.02240 -0.02237 1.08152 D17 -3.08190 0.00050 0.00000 -0.02122 -0.02119 -3.10310 D18 -0.98617 0.00040 0.00000 -0.02057 -0.02054 -1.00671 D19 -0.89798 0.00104 0.00000 -0.01999 -0.02007 -0.91805 D20 1.19941 0.00095 0.00000 -0.01881 -0.01889 1.18052 D21 -2.98804 0.00085 0.00000 -0.01815 -0.01824 -3.00628 Item Value Threshold Converged? Maximum Force 0.040590 0.000450 NO RMS Force 0.006708 0.000300 NO Maximum Displacement 0.561018 0.001800 NO RMS Displacement 0.165459 0.001200 NO Predicted change in Energy=-5.775321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009894 -0.052761 0.039587 2 1 0 0.798369 -0.567079 0.597717 3 1 0 0.486660 0.620786 -0.660194 4 1 0 -0.528172 0.597058 0.767090 5 7 0 -0.919007 -0.913164 -0.725467 6 6 0 -0.697873 -1.268515 -2.111462 7 6 0 -1.415730 -2.567483 -2.478696 8 1 0 -1.171526 -2.872448 -3.501666 9 1 0 -1.123517 -3.375826 -1.798552 10 1 0 -2.503844 -2.443850 -2.417537 11 1 0 -1.054975 -0.478562 -2.797904 12 1 0 0.379700 -1.388153 -2.318258 13 1 0 -1.583429 -1.472967 -0.217989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108747 0.000000 3 H 1.090837 1.757989 0.000000 4 H 1.104599 1.773023 1.751452 0.000000 5 N 1.467000 2.195443 2.081625 2.158993 0.000000 6 C 2.564836 3.173390 2.660593 3.434417 1.447811 7 C 3.826480 4.285810 4.134138 4.619221 2.461162 8 H 4.673381 5.099034 4.798565 5.538380 3.407321 9 H 3.957483 4.162308 4.456617 4.766630 2.694075 10 H 4.239641 4.849602 4.628538 4.826205 2.778095 11 H 3.053663 3.869491 2.855698 3.760806 2.121877 12 H 2.737606 3.058162 2.607001 3.779506 2.109322 13 H 2.135262 2.675625 2.977350 2.523678 1.006166 6 7 8 9 10 6 C 0.000000 7 C 1.528888 0.000000 8 H 2.174768 1.095037 0.000000 9 H 2.172520 1.096085 1.776595 0.000000 10 H 2.176379 1.096822 1.770340 1.776802 0.000000 11 H 1.105780 2.143741 2.497910 3.065540 2.471085 12 H 1.103740 2.154096 2.451508 2.545702 3.072326 13 H 2.100297 2.517317 3.593152 2.516063 2.574450 11 12 13 11 H 0.000000 12 H 1.765137 0.000000 13 H 2.814972 2.876143 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925455 -0.019762 0.110375 2 1 0 2.261223 0.122136 1.157487 3 1 0 2.029151 -1.085277 -0.099023 4 1 0 2.670506 0.486877 -0.528652 5 7 0 0.542200 0.368901 -0.185657 6 6 0 -0.576244 -0.546139 -0.096543 7 6 0 -1.894781 0.198740 0.113489 8 1 0 -2.720097 -0.504507 0.266466 9 1 0 -1.832808 0.854016 0.989945 10 1 0 -2.138929 0.815713 -0.759869 11 1 0 -0.676009 -1.159914 -1.010915 12 1 0 -0.434817 -1.258134 0.734905 13 1 0 0.319801 1.349751 -0.214669 --------------------------------------------------------------------- Rotational constants (GHZ): 25.7334110 3.7668601 3.5535523 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 131.7765755086 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.34D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998682 -0.051315 -0.000352 -0.001365 Ang= -5.89 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.467927123 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005613591 -0.006985923 -0.007293988 2 1 -0.002592450 -0.003470568 -0.002171222 3 1 0.001323135 0.002565427 -0.002758280 4 1 -0.003083430 -0.005206544 -0.003836698 5 7 0.003493295 0.013940174 0.009016954 6 6 0.003487741 0.000463380 0.001996401 7 6 -0.000218678 0.000187322 0.001105235 8 1 -0.000317850 0.000321604 -0.000167803 9 1 0.000273520 -0.000637002 -0.000374412 10 1 -0.000118559 -0.000363545 0.000681954 11 1 0.001422877 0.001250231 0.000425782 12 1 -0.000260814 -0.000350784 0.000911271 13 1 0.002204806 -0.001713773 0.002464806 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940174 RMS 0.003755025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022233678 RMS 0.003714938 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00958 -0.00396 0.00135 0.00296 0.04736 Eigenvalues --- 0.05614 0.05723 0.05762 0.07250 0.07308 Eigenvalues --- 0.09332 0.11650 0.12395 0.16014 0.16032 Eigenvalues --- 0.16050 0.16070 0.16463 0.17063 0.20749 Eigenvalues --- 0.22397 0.28813 0.32892 0.34350 0.34775 Eigenvalues --- 0.34810 0.34815 0.34823 0.34828 0.34843 Eigenvalues --- 0.35056 0.35517 0.38051 Eigenvectors required to have negative eigenvalues: D3 D5 D1 D10 D12 1 0.42567 0.41912 0.40725 0.33422 0.32067 D11 D8 D9 D7 D2 1 0.31958 -0.19892 -0.19783 -0.18428 -0.11859 RFO step: Lambda0=1.403736488D-03 Lambda=-4.46137982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06435587 RMS(Int)= 0.04169410 Iteration 2 RMS(Cart)= 0.03797024 RMS(Int)= 0.00438526 Iteration 3 RMS(Cart)= 0.00151477 RMS(Int)= 0.00419496 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00419496 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00419496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09523 -0.00137 0.00000 -0.00264 -0.00264 2.09259 R2 2.06138 0.00396 0.00000 0.00944 0.00944 2.07083 R3 2.08739 -0.00414 0.00000 -0.01101 -0.01101 2.07638 R4 2.77223 -0.02223 0.00000 -0.09146 -0.09146 2.68076 R5 2.73597 -0.00394 0.00000 -0.02723 -0.02723 2.70874 R6 1.90138 0.00074 0.00000 0.00070 0.00070 1.90208 R7 2.88918 0.00030 0.00000 0.00757 0.00757 2.89675 R8 2.08962 0.00017 0.00000 0.00339 0.00339 2.09301 R9 2.08577 -0.00039 0.00000 -0.00769 -0.00769 2.07807 R10 2.06932 -0.00000 0.00000 0.00019 0.00019 2.06951 R11 2.07130 0.00031 0.00000 -0.00018 -0.00018 2.07112 R12 2.07269 0.00011 0.00000 0.00100 0.00100 2.07369 A1 1.85200 0.00253 0.00000 0.02146 0.02157 1.87357 A2 1.85813 0.00566 0.00000 0.03242 0.03154 1.88966 A3 2.02887 -0.00502 0.00000 -0.02852 -0.02895 1.99991 A4 1.84715 0.00294 0.00000 0.01993 0.02001 1.86715 A5 1.88566 0.00228 0.00000 0.01060 0.01070 1.89636 A6 1.97985 -0.00714 0.00000 -0.04746 -0.04795 1.93190 A7 2.15142 -0.00519 0.00000 -0.00024 -0.01794 2.13347 A8 2.06293 0.00076 0.00000 0.03527 0.01762 2.08055 A9 2.03436 0.00386 0.00000 0.05063 0.03283 2.06718 A10 1.94632 -0.00140 0.00000 -0.00687 -0.00694 1.93938 A11 1.94938 -0.00057 0.00000 -0.00043 -0.00047 1.94891 A12 1.93380 0.00032 0.00000 -0.02605 -0.02611 1.90769 A13 1.88201 0.00170 0.00000 0.02670 0.02662 1.90863 A14 1.89790 0.00044 0.00000 0.00619 0.00592 1.90382 A15 1.85085 -0.00038 0.00000 0.00240 0.00215 1.85300 A16 1.93510 -0.00027 0.00000 0.00089 0.00089 1.93599 A17 1.93088 0.00057 0.00000 0.00496 0.00495 1.93583 A18 1.93547 0.00019 0.00000 0.00063 0.00063 1.93609 A19 1.89109 -0.00020 0.00000 -0.00106 -0.00107 1.89002 A20 1.88044 0.00005 0.00000 -0.00240 -0.00240 1.87804 A21 1.88916 -0.00036 0.00000 -0.00334 -0.00334 1.88581 D1 -1.58963 -0.00029 0.00000 0.02795 0.02919 -1.56045 D2 1.26292 -0.00193 0.00000 0.38738 0.38690 1.64982 D3 0.48866 0.00142 0.00000 0.04506 0.04591 0.53457 D4 -2.94198 -0.00021 0.00000 0.40449 0.40362 -2.53835 D5 2.53065 0.00237 0.00000 0.04881 0.04930 2.57994 D6 -0.89999 0.00074 0.00000 0.40824 0.40702 -0.49297 D7 2.73149 -0.00088 0.00000 0.13589 0.13651 2.86800 D8 -1.44449 -0.00007 0.00000 0.16500 0.16549 -1.27901 D9 0.61480 -0.00070 0.00000 0.15073 0.15118 0.76598 D10 -0.12542 0.00118 0.00000 -0.21593 -0.21634 -0.34176 D11 1.98178 0.00198 0.00000 -0.18681 -0.18736 1.79442 D12 -2.24211 0.00136 0.00000 -0.20108 -0.20167 -2.44378 D13 -3.05550 -0.00045 0.00000 -0.05077 -0.05074 -3.10624 D14 -0.95692 -0.00051 0.00000 -0.04824 -0.04821 -1.00513 D15 1.13947 -0.00046 0.00000 -0.04876 -0.04872 1.09074 D16 1.08152 0.00000 0.00000 -0.06395 -0.06390 1.01761 D17 -3.10310 -0.00005 0.00000 -0.06142 -0.06137 3.11872 D18 -1.00671 -0.00000 0.00000 -0.06194 -0.06189 -1.06859 D19 -0.91805 -0.00066 0.00000 -0.08380 -0.08388 -1.00193 D20 1.18052 -0.00072 0.00000 -0.08127 -0.08135 1.09917 D21 -3.00628 -0.00067 0.00000 -0.08178 -0.08186 -3.08814 Item Value Threshold Converged? Maximum Force 0.022234 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.251276 0.001800 NO RMS Displacement 0.093377 0.001200 NO Predicted change in Energy=-2.504663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020182 -0.062775 0.003038 2 1 0 0.860188 -0.525485 0.489942 3 1 0 0.353690 0.684746 -0.705683 4 1 0 -0.592242 0.479025 0.768872 5 7 0 -0.854591 -0.972860 -0.695483 6 6 0 -0.646359 -1.295754 -2.076432 7 6 0 -1.418009 -2.560321 -2.470381 8 1 0 -1.228364 -2.824346 -3.516160 9 1 0 -1.124364 -3.409350 -1.842592 10 1 0 -2.499207 -2.411209 -2.356554 11 1 0 -0.944997 -0.461514 -2.740941 12 1 0 0.426514 -1.459449 -2.253690 13 1 0 -1.655315 -1.363671 -0.227270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107352 0.000000 3 H 1.095834 1.775026 0.000000 4 H 1.098773 1.787847 1.763922 0.000000 5 N 1.418599 2.132098 2.051269 2.078733 0.000000 6 C 2.497304 3.073967 2.607955 3.353882 1.433402 7 C 3.782784 4.253734 4.096771 4.517994 2.446985 8 H 4.633652 5.069090 4.766068 5.447790 3.394691 9 H 3.978082 4.206643 4.498758 4.714060 2.706496 10 H 4.150708 4.789993 4.522094 4.664574 2.744588 11 H 2.922960 3.701540 2.672598 3.650731 2.110343 12 H 2.691292 2.930509 2.645600 3.732482 2.075092 13 H 2.102150 2.746763 2.908778 2.349032 1.006537 6 7 8 9 10 6 C 0.000000 7 C 1.532896 0.000000 8 H 2.179023 1.095139 0.000000 9 H 2.179555 1.095991 1.775915 0.000000 10 H 2.180769 1.097351 1.769297 1.775003 0.000000 11 H 1.107571 2.168394 2.502845 3.086898 2.522822 12 H 1.099669 2.158967 2.489055 2.525141 3.078355 13 H 2.107607 2.553396 3.623901 2.660072 2.518598 11 12 13 11 H 0.000000 12 H 1.764746 0.000000 13 H 2.763509 2.906813 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889322 -0.029661 0.083525 2 1 0 2.227892 -0.056083 1.137518 3 1 0 1.999332 -1.042343 -0.320483 4 1 0 2.573839 0.617556 -0.482028 5 7 0 0.544744 0.386185 -0.094251 6 6 0 -0.549233 -0.540002 -0.088319 7 6 0 -1.887260 0.186802 0.088336 8 1 0 -2.717416 -0.526340 0.128330 9 1 0 -1.894019 0.774730 1.013264 10 1 0 -2.076226 0.869417 -0.749822 11 1 0 -0.579051 -1.143532 -1.016530 12 1 0 -0.416364 -1.254226 0.737211 13 1 0 0.351831 1.354684 -0.288961 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2977100 3.8748691 3.6360849 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 133.1228853170 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.11D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999592 -0.028366 0.002584 -0.001998 Ang= -3.27 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.468656289 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003102956 0.007004764 0.002354544 2 1 0.000268611 0.000676201 0.000487683 3 1 0.002704647 0.004168342 0.001060120 4 1 0.002054317 -0.000493581 0.000668542 5 7 -0.009566989 -0.010641476 0.001249734 6 6 -0.001937064 -0.002903956 -0.000638205 7 6 0.001056386 0.001850206 -0.001018703 8 1 -0.000286229 0.000270905 -0.000195699 9 1 0.000497668 0.000512262 0.000148244 10 1 -0.000007239 0.000169526 0.000321584 11 1 0.000368206 -0.000309738 -0.002089065 12 1 0.001527239 -0.000945958 -0.001340739 13 1 0.000217492 0.000642505 -0.001008041 ------------------------------------------------------------------- Cartesian Forces: Max 0.010641476 RMS 0.002918488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014318019 RMS 0.002432843 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01087 -0.00167 0.00139 0.00276 0.04738 Eigenvalues --- 0.05617 0.05723 0.05763 0.07268 0.07317 Eigenvalues --- 0.09375 0.11924 0.12397 0.16020 0.16034 Eigenvalues --- 0.16063 0.16084 0.16488 0.17231 0.20806 Eigenvalues --- 0.22412 0.28872 0.33237 0.34483 0.34793 Eigenvalues --- 0.34810 0.34816 0.34823 0.34833 0.34852 Eigenvalues --- 0.35229 0.35536 0.38077 Eigenvectors required to have negative eigenvalues: D3 D1 D5 D10 D11 1 0.40369 0.39041 0.38857 0.33245 0.32021 D12 D9 D8 D7 D6 1 0.31866 -0.22373 -0.22218 -0.20994 -0.15795 RFO step: Lambda0=1.263972802D-05 Lambda=-3.11736683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10148400 RMS(Int)= 0.05911145 Iteration 2 RMS(Cart)= 0.06257779 RMS(Int)= 0.00385646 Iteration 3 RMS(Cart)= 0.00361384 RMS(Int)= 0.00084086 Iteration 4 RMS(Cart)= 0.00001483 RMS(Int)= 0.00084074 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09259 0.00015 0.00000 0.00268 0.00268 2.09527 R2 2.07083 0.00308 0.00000 0.01660 0.01660 2.08743 R3 2.07638 -0.00085 0.00000 -0.01090 -0.01090 2.06549 R4 2.68076 0.01432 0.00000 0.03902 0.03902 2.71978 R5 2.70874 0.00512 0.00000 0.01764 0.01764 2.72638 R6 1.90208 -0.00089 0.00000 -0.00292 -0.00292 1.89916 R7 2.89675 -0.00276 0.00000 -0.01502 -0.01502 2.88173 R8 2.09301 0.00092 0.00000 0.00434 0.00434 2.09734 R9 2.07807 0.00185 0.00000 0.00688 0.00688 2.08495 R10 2.06951 0.00007 0.00000 0.00033 0.00033 2.06984 R11 2.07112 -0.00018 0.00000 -0.00039 -0.00039 2.07073 R12 2.07369 0.00006 0.00000 0.00048 0.00048 2.07417 A1 1.87357 -0.00239 0.00000 -0.01106 -0.01109 1.86248 A2 1.88966 -0.00184 0.00000 -0.01541 -0.01597 1.87369 A3 1.99991 -0.00048 0.00000 -0.01701 -0.01733 1.98259 A4 1.86715 -0.00244 0.00000 -0.00221 -0.00234 1.86481 A5 1.89636 0.00575 0.00000 0.06258 0.06250 1.95886 A6 1.93190 0.00113 0.00000 -0.01590 -0.01628 1.91562 A7 2.13347 -0.00021 0.00000 -0.01298 -0.01647 2.11700 A8 2.08055 0.00050 0.00000 0.00192 -0.00162 2.07893 A9 2.06718 -0.00030 0.00000 0.00199 -0.00155 2.06563 A10 1.93938 0.00063 0.00000 0.00153 0.00156 1.94094 A11 1.94891 0.00095 0.00000 0.01368 0.01368 1.96259 A12 1.90769 0.00062 0.00000 0.01548 0.01548 1.92317 A13 1.90863 -0.00137 0.00000 -0.01092 -0.01098 1.89765 A14 1.90382 -0.00072 0.00000 -0.01248 -0.01254 1.89128 A15 1.85300 -0.00017 0.00000 -0.00825 -0.00851 1.84450 A16 1.93599 0.00018 0.00000 0.00006 0.00006 1.93605 A17 1.93583 -0.00093 0.00000 -0.00633 -0.00634 1.92949 A18 1.93609 -0.00023 0.00000 -0.00399 -0.00400 1.93209 A19 1.89002 0.00047 0.00000 0.00476 0.00476 1.89478 A20 1.87804 0.00010 0.00000 0.00373 0.00374 1.88178 A21 1.88581 0.00048 0.00000 0.00231 0.00229 1.88810 D1 -1.56045 -0.00051 0.00000 0.26363 0.26395 -1.29649 D2 1.64982 -0.00028 0.00000 0.42077 0.42087 2.07069 D3 0.53457 0.00028 0.00000 0.28364 0.28371 0.81828 D4 -2.53835 0.00051 0.00000 0.44078 0.44063 -2.09772 D5 2.57994 0.00140 0.00000 0.30926 0.30920 2.88915 D6 -0.49297 0.00164 0.00000 0.46640 0.46612 -0.02686 D7 2.86800 0.00063 0.00000 0.15541 0.15529 3.02329 D8 -1.27901 -0.00001 0.00000 0.15214 0.15199 -1.12702 D9 0.76598 0.00073 0.00000 0.15986 0.15977 0.92575 D10 -0.34176 0.00043 0.00000 -0.00058 -0.00046 -0.34222 D11 1.79442 -0.00022 0.00000 -0.00385 -0.00377 1.79065 D12 -2.44378 0.00053 0.00000 0.00387 0.00402 -2.43976 D13 -3.10624 -0.00019 0.00000 -0.05653 -0.05653 3.12042 D14 -1.00513 -0.00010 0.00000 -0.05471 -0.05471 -1.05984 D15 1.09074 -0.00027 0.00000 -0.05864 -0.05863 1.03211 D16 1.01761 -0.00085 0.00000 -0.06731 -0.06725 0.95036 D17 3.11872 -0.00077 0.00000 -0.06549 -0.06544 3.05328 D18 -1.06859 -0.00094 0.00000 -0.06942 -0.06936 -1.13795 D19 -1.00193 0.00051 0.00000 -0.04446 -0.04452 -1.04645 D20 1.09917 0.00060 0.00000 -0.04264 -0.04271 1.05647 D21 -3.08814 0.00042 0.00000 -0.04658 -0.04663 -3.13477 Item Value Threshold Converged? Maximum Force 0.014318 0.000450 NO RMS Force 0.002433 0.000300 NO Maximum Displacement 0.487711 0.001800 NO RMS Displacement 0.158980 0.001200 NO Predicted change in Energy=-3.003620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041283 -0.015365 -0.008285 2 1 0 0.972518 -0.369686 0.267461 3 1 0 0.095605 0.893682 -0.620721 4 1 0 -0.539804 0.295709 0.913330 5 7 0 -0.836231 -1.009734 -0.679642 6 6 0 -0.581992 -1.370288 -2.053271 7 6 0 -1.442252 -2.554521 -2.481062 8 1 0 -1.261269 -2.810682 -3.530507 9 1 0 -1.221424 -3.433032 -1.864460 10 1 0 -2.508693 -2.318858 -2.371960 11 1 0 -0.762221 -0.527768 -2.752899 12 1 0 0.478328 -1.645477 -2.184726 13 1 0 -1.694519 -1.316942 -0.256592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108770 0.000000 3 H 1.104619 1.775935 0.000000 4 H 1.093008 1.773983 1.764832 0.000000 5 N 1.439247 2.139682 2.120090 2.080771 0.000000 6 C 2.512001 2.967070 2.763493 3.402653 1.442738 7 C 3.811122 4.261337 4.209035 4.523286 2.449233 8 H 4.659207 5.037145 4.902068 5.469723 3.398750 9 H 4.064304 4.329268 4.690619 4.699386 2.724801 10 H 4.120820 4.783790 4.491060 4.637415 2.715672 11 H 2.883611 3.486673 2.702326 3.764150 2.129827 12 H 2.768421 2.808039 3.006645 3.795095 2.097025 13 H 2.118714 2.878370 2.867751 2.302765 1.004991 6 7 8 9 10 6 C 0.000000 7 C 1.524946 0.000000 8 H 2.172183 1.095312 0.000000 9 H 2.167819 1.095786 1.778938 0.000000 10 H 2.171066 1.097605 1.772058 1.776514 0.000000 11 H 1.109866 2.155009 2.462808 3.072581 2.530471 12 H 1.103308 2.145415 2.488981 2.487385 3.067702 13 H 2.113911 2.558028 3.624567 2.699425 2.478204 11 12 13 11 H 0.000000 12 H 1.763819 0.000000 13 H 2.779123 2.923508 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906446 -0.042384 0.040093 2 1 0 2.202394 -0.430494 1.035662 3 1 0 2.117018 -0.844930 -0.689127 4 1 0 2.577098 0.786884 -0.199086 5 7 0 0.539590 0.404152 -0.021073 6 6 0 -0.554889 -0.535234 -0.055175 7 6 0 -1.898237 0.178852 0.049498 8 1 0 -2.726329 -0.536464 0.001600 9 1 0 -1.968056 0.730602 0.993660 10 1 0 -2.023249 0.893031 -0.774551 11 1 0 -0.552057 -1.156023 -0.975183 12 1 0 -0.472810 -1.246161 0.784548 13 1 0 0.348939 1.367088 -0.236508 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5917421 3.8337318 3.5846710 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.5504519287 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999185 -0.040237 0.003191 -0.000937 Ang= -4.63 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470870340 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000459954 0.000692739 -0.002802210 2 1 -0.002593566 -0.000549424 -0.001570489 3 1 -0.000305250 0.000243358 -0.000049581 4 1 -0.000425874 -0.000400386 0.001479292 5 7 0.007765698 -0.004975542 0.000487223 6 6 -0.001085864 0.002155173 0.000983724 7 6 -0.001016072 -0.000833312 0.000475941 8 1 -0.000126107 -0.000036924 0.000302737 9 1 -0.000414382 -0.000331279 -0.000233012 10 1 -0.000171049 -0.000394947 -0.000315495 11 1 0.000312750 0.000565938 0.001078757 12 1 0.000385299 0.001100572 0.001502453 13 1 -0.001865629 0.002764032 -0.001339341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007765698 RMS 0.001850922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541529 RMS 0.001175419 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01103 -0.00066 0.00136 0.00300 0.04737 Eigenvalues --- 0.05617 0.05723 0.05764 0.07270 0.07314 Eigenvalues --- 0.09396 0.11755 0.12398 0.16014 0.16033 Eigenvalues --- 0.16073 0.16094 0.16497 0.17177 0.20764 Eigenvalues --- 0.22398 0.28899 0.33325 0.34483 0.34793 Eigenvalues --- 0.34811 0.34819 0.34825 0.34838 0.34858 Eigenvalues --- 0.35278 0.35536 0.38078 Eigenvectors required to have negative eigenvalues: D3 D10 D1 D11 D12 1 -0.33077 -0.33026 -0.31969 -0.31699 -0.31669 D5 D6 D2 D9 D8 1 -0.31140 0.26073 0.25244 0.25112 0.25082 RFO step: Lambda0=6.232355669D-04 Lambda=-2.14367812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10410156 RMS(Int)= 0.07171674 Iteration 2 RMS(Cart)= 0.08150062 RMS(Int)= 0.00844476 Iteration 3 RMS(Cart)= 0.00994469 RMS(Int)= 0.00027340 Iteration 4 RMS(Cart)= 0.00010571 RMS(Int)= 0.00025783 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09527 -0.00259 0.00000 -0.00962 -0.00962 2.08565 R2 2.08743 0.00019 0.00000 0.00796 0.00796 2.09539 R3 2.06549 0.00133 0.00000 -0.00356 -0.00356 2.06192 R4 2.71978 -0.00347 0.00000 -0.03463 -0.03463 2.68516 R5 2.72638 -0.00454 0.00000 -0.01517 -0.01517 2.71121 R6 1.89916 0.00018 0.00000 0.00169 0.00169 1.90085 R7 2.88173 0.00215 0.00000 0.01152 0.01152 2.89325 R8 2.09734 -0.00030 0.00000 -0.00156 -0.00156 2.09578 R9 2.08495 -0.00008 0.00000 0.00313 0.00313 2.08808 R10 2.06984 -0.00030 0.00000 -0.00110 -0.00110 2.06874 R11 2.07073 0.00005 0.00000 0.00116 0.00116 2.07189 R12 2.07417 0.00005 0.00000 -0.00028 -0.00028 2.07389 A1 1.86248 0.00094 0.00000 0.01115 0.01129 1.87377 A2 1.87369 0.00079 0.00000 0.00945 0.00872 1.88241 A3 1.98259 -0.00251 0.00000 -0.02757 -0.02784 1.95475 A4 1.86481 0.00039 0.00000 0.01570 0.01586 1.88067 A5 1.95886 0.00052 0.00000 0.02395 0.02411 1.98297 A6 1.91562 0.00005 0.00000 -0.02969 -0.02999 1.88563 A7 2.11700 -0.00085 0.00000 -0.00567 -0.00647 2.11053 A8 2.07893 0.00016 0.00000 0.00391 0.00307 2.08200 A9 2.06563 0.00036 0.00000 0.01623 0.01545 2.08109 A10 1.94094 0.00010 0.00000 0.00255 0.00259 1.94354 A11 1.96259 -0.00064 0.00000 -0.01948 -0.01953 1.94306 A12 1.92317 -0.00139 0.00000 -0.01036 -0.01048 1.91269 A13 1.89765 0.00068 0.00000 0.01364 0.01361 1.91126 A14 1.89128 0.00136 0.00000 0.01949 0.01945 1.91073 A15 1.84450 -0.00003 0.00000 -0.00455 -0.00490 1.83959 A16 1.93605 -0.00010 0.00000 0.00129 0.00129 1.93734 A17 1.92949 0.00072 0.00000 0.00651 0.00650 1.93599 A18 1.93209 0.00058 0.00000 0.00641 0.00639 1.93848 A19 1.89478 -0.00035 0.00000 -0.00715 -0.00715 1.88763 A20 1.88178 -0.00036 0.00000 -0.00293 -0.00294 1.87884 A21 1.88810 -0.00054 0.00000 -0.00476 -0.00479 1.88331 D1 -1.29649 -0.00046 0.00000 0.43362 0.43387 -0.86263 D2 2.07069 0.00113 0.00000 0.35715 0.35760 2.42829 D3 0.81828 -0.00068 0.00000 0.44603 0.44594 1.26422 D4 -2.09772 0.00091 0.00000 0.36956 0.36967 -1.72805 D5 2.88915 0.00017 0.00000 0.46118 0.46072 -2.93332 D6 -0.02686 0.00176 0.00000 0.38471 0.38445 0.35760 D7 3.02329 0.00096 0.00000 0.03266 0.03251 3.05580 D8 -1.12702 0.00147 0.00000 0.03824 0.03801 -1.08901 D9 0.92575 0.00012 0.00000 0.01342 0.01338 0.93914 D10 -0.34222 -0.00064 0.00000 0.10706 0.10718 -0.23504 D11 1.79065 -0.00014 0.00000 0.11263 0.11268 1.90333 D12 -2.43976 -0.00148 0.00000 0.08781 0.08806 -2.35170 D13 3.12042 0.00018 0.00000 0.03047 0.03045 -3.13231 D14 -1.05984 0.00015 0.00000 0.02666 0.02663 -1.03321 D15 1.03211 0.00032 0.00000 0.02911 0.02909 1.06120 D16 0.95036 0.00044 0.00000 0.04388 0.04394 0.99430 D17 3.05328 0.00041 0.00000 0.04007 0.04012 3.09340 D18 -1.13795 0.00058 0.00000 0.04252 0.04258 -1.09538 D19 -1.04645 -0.00059 0.00000 0.03198 0.03195 -1.01451 D20 1.05647 -0.00062 0.00000 0.02817 0.02813 1.08459 D21 -3.13477 -0.00045 0.00000 0.03061 0.03059 -3.10418 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.668151 0.001800 NO RMS Displacement 0.186455 0.001200 NO Predicted change in Energy=-1.815495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066105 0.008479 -0.039071 2 1 0 1.010240 -0.231048 -0.086109 3 1 0 -0.195325 1.032002 -0.445533 4 1 0 -0.358769 0.028427 1.011879 5 7 0 -0.858393 -0.969874 -0.697957 6 6 0 -0.535938 -1.407698 -2.025636 7 6 0 -1.454719 -2.546733 -2.475674 8 1 0 -1.197634 -2.882519 -3.485420 9 1 0 -1.373767 -3.405666 -1.799089 10 1 0 -2.503987 -2.225377 -2.488940 11 1 0 -0.598645 -0.572223 -2.752287 12 1 0 0.515070 -1.747160 -2.058764 13 1 0 -1.725266 -1.263572 -0.280730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103677 0.000000 3 H 1.108832 1.782657 0.000000 4 H 1.091122 1.774004 1.777056 0.000000 5 N 1.420924 2.100478 2.123885 2.042001 0.000000 6 C 2.484500 2.745348 2.926582 3.364572 1.434712 7 C 3.793994 4.141068 4.302894 4.471643 2.449973 8 H 4.638485 4.843585 5.056581 5.422454 3.397535 9 H 4.057589 4.323886 4.786830 4.552446 2.722350 10 H 4.115245 4.701142 4.485081 4.683730 2.737131 11 H 2.825306 3.132637 2.838542 3.819329 2.108523 12 H 2.738465 2.536761 3.291036 3.653102 2.083835 13 H 2.104597 2.930354 2.763610 2.281976 1.005885 6 7 8 9 10 6 C 0.000000 7 C 1.531043 0.000000 8 H 2.178051 1.094729 0.000000 9 H 2.178338 1.096397 1.774379 0.000000 10 H 2.180932 1.097456 1.769567 1.773803 0.000000 11 H 1.109042 2.169809 2.496746 3.088333 2.536256 12 H 1.104966 2.166380 2.501548 2.527010 3.086819 13 H 2.116594 2.556849 3.628970 2.649062 2.531337 11 12 13 11 H 0.000000 12 H 1.761197 0.000000 13 H 2.802826 2.900753 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891362 -0.041986 0.027327 2 1 0 2.052234 -0.793001 0.819917 3 1 0 2.245867 -0.485185 -0.925254 4 1 0 2.523534 0.819220 0.249206 5 7 0 0.542552 0.402541 -0.018861 6 6 0 -0.542705 -0.535663 -0.038574 7 6 0 -1.896359 0.176014 0.033745 8 1 0 -2.719723 -0.545421 0.027796 9 1 0 -1.974781 0.776323 0.947838 10 1 0 -2.035614 0.846926 -0.823515 11 1 0 -0.507794 -1.173871 -0.944910 12 1 0 -0.446318 -1.231596 0.814267 13 1 0 0.350941 1.378634 -0.168302 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6803450 3.8736986 3.6165929 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 133.0423661428 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999434 -0.033422 0.003241 -0.001816 Ang= -3.85 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470638922 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001314901 0.006922326 0.002100868 2 1 -0.001283309 -0.000550492 -0.000173256 3 1 0.002149177 0.000593590 0.000709876 4 1 0.001905116 0.002925098 0.003807321 5 7 0.001495562 -0.013694957 -0.000418191 6 6 -0.002939605 0.001561360 -0.002323086 7 6 0.000820800 0.000890339 -0.000206104 8 1 0.000170902 0.000164929 -0.000123617 9 1 0.000499880 0.000390589 0.000210501 10 1 0.000314424 0.000497221 0.000079819 11 1 -0.000659872 -0.001218260 -0.001519353 12 1 -0.000354810 -0.000581463 0.000065959 13 1 -0.000803365 0.002099720 -0.002210736 ------------------------------------------------------------------- Cartesian Forces: Max 0.013694957 RMS 0.002826862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010610168 RMS 0.002070003 Search for a saddle point. Step number 26 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 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01043 0.00133 0.00188 0.00300 0.04738 Eigenvalues --- 0.05618 0.05723 0.05764 0.07277 0.07331 Eigenvalues --- 0.09430 0.11863 0.12400 0.16021 0.16048 Eigenvalues --- 0.16074 0.16096 0.16503 0.17281 0.20788 Eigenvalues --- 0.22416 0.28933 0.33410 0.34506 0.34796 Eigenvalues --- 0.34811 0.34819 0.34826 0.34841 0.34867 Eigenvalues --- 0.35386 0.35579 0.38095 Eigenvectors required to have negative eigenvalues: D6 D2 D4 D10 D12 1 0.36911 0.35484 0.34726 -0.31302 -0.30219 D11 D8 D9 D7 D3 1 -0.29894 0.26550 0.26226 0.25142 -0.21737 RFO step: Lambda0=1.096222470D-03 Lambda=-1.36186093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05967163 RMS(Int)= 0.00838114 Iteration 2 RMS(Cart)= 0.00828682 RMS(Int)= 0.00064408 Iteration 3 RMS(Cart)= 0.00006797 RMS(Int)= 0.00064108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08565 -0.00112 0.00000 -0.00030 -0.00030 2.08535 R2 2.09539 0.00004 0.00000 -0.00380 -0.00380 2.09159 R3 2.06192 0.00321 0.00000 0.00717 0.00717 2.06909 R4 2.68516 0.01061 0.00000 0.02213 0.02213 2.70728 R5 2.71121 0.00253 0.00000 0.00952 0.00952 2.72073 R6 1.90085 -0.00084 0.00000 -0.00078 -0.00078 1.90007 R7 2.89325 -0.00252 0.00000 -0.00652 -0.00652 2.88673 R8 2.09578 0.00011 0.00000 -0.00154 -0.00154 2.09424 R9 2.08808 -0.00016 0.00000 0.00008 0.00008 2.08816 R10 2.06874 0.00010 0.00000 0.00042 0.00042 2.06916 R11 2.07189 -0.00014 0.00000 0.00001 0.00001 2.07190 R12 2.07389 -0.00016 0.00000 -0.00048 -0.00048 2.07341 A1 1.87377 -0.00099 0.00000 -0.00745 -0.00753 1.86624 A2 1.88241 -0.00180 0.00000 -0.00558 -0.00561 1.87681 A3 1.95475 -0.00313 0.00000 -0.00624 -0.00630 1.94844 A4 1.88067 -0.00275 0.00000 -0.00594 -0.00599 1.87468 A5 1.98297 0.00248 0.00000 -0.00533 -0.00540 1.97758 A6 1.88563 0.00591 0.00000 0.03015 0.03012 1.91575 A7 2.11053 0.00144 0.00000 0.01709 0.01437 2.12490 A8 2.08200 -0.00009 0.00000 0.00245 -0.00026 2.08174 A9 2.08109 -0.00158 0.00000 -0.00190 -0.00461 2.07648 A10 1.94354 0.00015 0.00000 -0.00026 -0.00025 1.94329 A11 1.94306 0.00149 0.00000 0.00729 0.00727 1.95033 A12 1.91269 -0.00011 0.00000 0.00880 0.00878 1.92147 A13 1.91126 -0.00155 0.00000 -0.01101 -0.01102 1.90024 A14 1.91073 -0.00036 0.00000 -0.00825 -0.00826 1.90247 A15 1.83959 0.00036 0.00000 0.00338 0.00327 1.84286 A16 1.93734 -0.00008 0.00000 -0.00079 -0.00080 1.93654 A17 1.93599 -0.00074 0.00000 -0.00186 -0.00186 1.93413 A18 1.93848 -0.00061 0.00000 -0.00448 -0.00448 1.93400 A19 1.88763 0.00044 0.00000 0.00177 0.00177 1.88940 A20 1.87884 0.00037 0.00000 0.00242 0.00241 1.88125 A21 1.88331 0.00069 0.00000 0.00332 0.00332 1.88663 D1 -0.86263 -0.00084 0.00000 -0.09224 -0.09217 -0.95479 D2 2.42829 0.00110 0.00000 -0.22881 -0.22892 2.19937 D3 1.26422 -0.00269 0.00000 -0.11085 -0.11075 1.15347 D4 -1.72805 -0.00075 0.00000 -0.24742 -0.24750 -1.97555 D5 -2.93332 -0.00055 0.00000 -0.10092 -0.10083 -3.03415 D6 0.35760 0.00139 0.00000 -0.23750 -0.23758 0.12002 D7 3.05580 0.00093 0.00000 -0.06466 -0.06458 2.99122 D8 -1.08901 0.00011 0.00000 -0.07384 -0.07379 -1.16280 D9 0.93914 0.00136 0.00000 -0.06004 -0.05994 0.87920 D10 -0.23504 -0.00088 0.00000 0.07221 0.07213 -0.16291 D11 1.90333 -0.00171 0.00000 0.06303 0.06292 1.96625 D12 -2.35170 -0.00046 0.00000 0.07683 0.07677 -2.27493 D13 -3.13231 0.00038 0.00000 -0.01644 -0.01643 3.13445 D14 -1.03321 0.00040 0.00000 -0.01597 -0.01596 -1.04918 D15 1.06120 0.00038 0.00000 -0.01599 -0.01598 1.04522 D16 0.99430 -0.00053 0.00000 -0.01778 -0.01777 0.97653 D17 3.09340 -0.00052 0.00000 -0.01732 -0.01730 3.07609 D18 -1.09538 -0.00054 0.00000 -0.01734 -0.01732 -1.11270 D19 -1.01451 0.00011 0.00000 -0.01111 -0.01113 -1.02563 D20 1.08459 0.00012 0.00000 -0.01064 -0.01066 1.07393 D21 -3.10418 0.00010 0.00000 -0.01066 -0.01068 -3.11486 Item Value Threshold Converged? Maximum Force 0.010610 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.226403 0.001800 NO RMS Displacement 0.066506 0.001200 NO Predicted change in Energy=-1.761129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063580 0.007889 -0.021342 2 1 0 0.991374 -0.312732 0.023678 3 1 0 -0.075517 1.012616 -0.485489 4 1 0 -0.418964 0.118433 1.008375 5 7 0 -0.876621 -0.946459 -0.714612 6 6 0 -0.557922 -1.386711 -2.047836 7 6 0 -1.448862 -2.551128 -2.476674 8 1 0 -1.206103 -2.876051 -3.493736 9 1 0 -1.322384 -3.407081 -1.803290 10 1 0 -2.506340 -2.258964 -2.461561 11 1 0 -0.659525 -0.566653 -2.786310 12 1 0 0.499193 -1.704206 -2.100234 13 1 0 -1.697985 -1.311916 -0.264303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103518 0.000000 3 H 1.106820 1.775966 0.000000 4 H 1.094914 1.773298 1.774584 0.000000 5 N 1.432633 2.106202 2.128905 2.076566 0.000000 6 C 2.509175 2.800879 2.903518 3.409574 1.439749 7 C 3.807391 4.149329 4.307106 4.509192 2.450976 8 H 4.656177 4.875624 5.044750 5.464021 3.399325 9 H 4.052401 4.273908 4.777552 4.599009 2.727378 10 H 4.130420 4.711501 4.529569 4.695701 2.725892 11 H 2.886225 3.268941 2.851128 3.863528 2.117384 12 H 2.751322 2.586397 3.212292 3.718666 2.094515 13 H 2.114757 2.883393 2.843374 2.302499 1.005474 6 7 8 9 10 6 C 0.000000 7 C 1.527594 0.000000 8 H 2.174603 1.094953 0.000000 9 H 2.173959 1.096402 1.775703 0.000000 10 H 2.174472 1.097200 1.771101 1.775738 0.000000 11 H 1.108225 2.158025 2.476392 3.077945 2.525888 12 H 1.105007 2.157290 2.494614 2.511195 3.077587 13 H 2.118095 2.547998 3.621837 2.626647 2.525526 11 12 13 11 H 0.000000 12 H 1.762769 0.000000 13 H 2.827426 2.890004 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903778 -0.038609 0.042287 2 1 0 2.066292 -0.666712 0.934939 3 1 0 2.240660 -0.627805 -0.832018 4 1 0 2.564364 0.830575 0.125840 5 7 0 0.542158 0.395553 -0.057378 6 6 0 -0.553461 -0.538470 -0.047593 7 6 0 -1.897225 0.181801 0.047534 8 1 0 -2.725991 -0.533788 0.047210 9 1 0 -1.956701 0.775778 0.967182 10 1 0 -2.038115 0.858244 -0.804770 11 1 0 -0.553886 -1.180330 -0.951019 12 1 0 -0.454739 -1.230450 0.808245 13 1 0 0.344457 1.377286 -0.147331 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5980391 3.8418516 3.5909792 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.6776675872 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.18D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.015295 -0.001039 0.001413 Ang= 1.76 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470600840 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000015251 0.000991644 -0.001714226 2 1 0.000655708 0.000341525 0.000496860 3 1 0.000177109 -0.000131304 0.000309169 4 1 0.000021521 -0.000016457 -0.000131256 5 7 -0.000019116 -0.003959605 0.000338055 6 6 -0.000821778 0.001836332 0.000962373 7 6 -0.000315828 -0.000085066 0.000326973 8 1 0.000042472 0.000129990 0.000069296 9 1 0.000022889 0.000055193 -0.000047161 10 1 -0.000005572 -0.000001279 -0.000052205 11 1 0.000040432 0.000012408 0.000190454 12 1 0.000244172 0.000056768 0.000479792 13 1 -0.000026757 0.000769852 -0.001228124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959605 RMS 0.000852195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575092 RMS 0.000533997 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00886 0.00081 0.00174 0.00300 0.04737 Eigenvalues --- 0.05620 0.05723 0.05765 0.07281 0.07348 Eigenvalues --- 0.09440 0.11968 0.12399 0.16027 0.16076 Eigenvalues --- 0.16079 0.16100 0.16533 0.17306 0.20824 Eigenvalues --- 0.22411 0.28931 0.33475 0.34514 0.34798 Eigenvalues --- 0.34811 0.34820 0.34826 0.34844 0.34872 Eigenvalues --- 0.35403 0.35593 0.38102 Eigenvectors required to have negative eigenvalues: D6 D2 D10 D4 D12 1 0.34758 0.33453 -0.32666 0.32208 -0.31459 D11 D8 D9 D3 D7 1 -0.31170 0.25705 0.25417 -0.24827 0.24210 RFO step: Lambda0=1.560537732D-04 Lambda=-2.57048330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06526611 RMS(Int)= 0.00265898 Iteration 2 RMS(Cart)= 0.00325400 RMS(Int)= 0.00007391 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00007365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08535 0.00055 0.00000 0.00432 0.00432 2.08967 R2 2.09159 -0.00025 0.00000 -0.00539 -0.00539 2.08620 R3 2.06909 -0.00013 0.00000 -0.00090 -0.00090 2.06818 R4 2.70728 0.00076 0.00000 -0.00133 -0.00133 2.70595 R5 2.72073 -0.00258 0.00000 -0.00955 -0.00955 2.71118 R6 1.90007 -0.00081 0.00000 -0.00306 -0.00306 1.89701 R7 2.88673 -0.00001 0.00000 0.00193 0.00193 2.88866 R8 2.09424 -0.00012 0.00000 -0.00306 -0.00306 2.09118 R9 2.08816 0.00019 0.00000 0.00224 0.00224 2.09040 R10 2.06916 -0.00009 0.00000 -0.00037 -0.00037 2.06879 R11 2.07190 -0.00007 0.00000 0.00028 0.00028 2.07218 R12 2.07341 0.00000 0.00000 -0.00069 -0.00069 2.07272 A1 1.86624 -0.00047 0.00000 -0.00064 -0.00058 1.86566 A2 1.87681 -0.00038 0.00000 0.00087 0.00085 1.87766 A3 1.94844 0.00097 0.00000 0.02596 0.02598 1.97442 A4 1.87468 -0.00014 0.00000 -0.00328 -0.00345 1.87123 A5 1.97758 0.00026 0.00000 -0.01478 -0.01483 1.96274 A6 1.91575 -0.00032 0.00000 -0.00823 -0.00834 1.90741 A7 2.12490 -0.00135 0.00000 -0.01190 -0.01209 2.11281 A8 2.08174 0.00121 0.00000 0.01450 0.01430 2.09604 A9 2.07648 0.00013 0.00000 -0.00221 -0.00241 2.07407 A10 1.94329 -0.00028 0.00000 -0.00257 -0.00259 1.94070 A11 1.95033 0.00007 0.00000 -0.01287 -0.01287 1.93746 A12 1.92147 -0.00030 0.00000 0.00619 0.00620 1.92767 A13 1.90024 0.00012 0.00000 0.00359 0.00354 1.90377 A14 1.90247 0.00040 0.00000 0.00334 0.00333 1.90580 A15 1.84286 0.00002 0.00000 0.00293 0.00293 1.84579 A16 1.93654 -0.00019 0.00000 -0.00114 -0.00115 1.93540 A17 1.93413 0.00001 0.00000 0.00051 0.00051 1.93464 A18 1.93400 0.00006 0.00000 0.00021 0.00021 1.93421 A19 1.88940 0.00008 0.00000 -0.00279 -0.00280 1.88661 A20 1.88125 0.00003 0.00000 0.00257 0.00257 1.88382 A21 1.88663 0.00002 0.00000 0.00068 0.00068 1.88731 D1 -0.95479 -0.00053 0.00000 -0.13438 -0.13426 -1.08905 D2 2.19937 0.00019 0.00000 -0.17180 -0.17186 2.02752 D3 1.15347 -0.00023 0.00000 -0.12668 -0.12668 1.02679 D4 -1.97555 0.00048 0.00000 -0.16410 -0.16428 -2.13982 D5 -3.03415 -0.00047 0.00000 -0.14649 -0.14634 3.10269 D6 0.12002 0.00025 0.00000 -0.18391 -0.18394 -0.06392 D7 2.99122 0.00046 0.00000 0.07981 0.07988 3.07110 D8 -1.16280 0.00047 0.00000 0.07346 0.07357 -1.08923 D9 0.87920 0.00034 0.00000 0.07311 0.07319 0.95239 D10 -0.16291 -0.00024 0.00000 0.11724 0.11713 -0.04578 D11 1.96625 -0.00024 0.00000 0.11089 0.11083 2.07708 D12 -2.27493 -0.00036 0.00000 0.11054 0.11044 -2.16449 D13 3.13445 0.00008 0.00000 0.00106 0.00105 3.13550 D14 -1.04918 0.00006 0.00000 -0.00288 -0.00289 -1.05206 D15 1.04522 0.00013 0.00000 -0.00155 -0.00155 1.04366 D16 0.97653 0.00010 0.00000 0.01658 0.01659 0.99312 D17 3.07609 0.00007 0.00000 0.01264 0.01265 3.08875 D18 -1.11270 0.00014 0.00000 0.01398 0.01399 -1.09871 D19 -1.02563 -0.00020 0.00000 0.00940 0.00939 -1.01624 D20 1.07393 -0.00023 0.00000 0.00546 0.00546 1.07939 D21 -3.11486 -0.00016 0.00000 0.00679 0.00679 -3.10807 Item Value Threshold Converged? Maximum Force 0.002575 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.213121 0.001800 NO RMS Displacement 0.065470 0.001200 NO Predicted change in Energy=-7.306537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066512 0.012389 -0.031969 2 1 0 0.988942 -0.287270 0.105966 3 1 0 -0.058802 0.973337 -0.575352 4 1 0 -0.487951 0.204408 0.959649 5 7 0 -0.852153 -0.984514 -0.694820 6 6 0 -0.549213 -1.394657 -2.035852 7 6 0 -1.463064 -2.534817 -2.484816 8 1 0 -1.231817 -2.839625 -3.510541 9 1 0 -1.343860 -3.409624 -1.834486 10 1 0 -2.515253 -2.226687 -2.453109 11 1 0 -0.652213 -0.549033 -2.742175 12 1 0 0.504702 -1.722174 -2.111044 13 1 0 -1.616045 -1.424695 -0.214786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105805 0.000000 3 H 1.103968 1.775131 0.000000 4 H 1.094435 1.775313 1.769647 0.000000 5 N 1.431929 2.125332 2.115860 2.069649 0.000000 6 C 2.495661 2.860001 2.825059 3.396143 1.434697 7 C 3.801983 4.216153 4.233811 4.507609 2.445554 8 H 4.646760 4.952313 4.952775 5.459128 3.393208 9 H 4.073188 4.353896 4.737841 4.647687 2.724293 10 H 4.107519 4.752850 4.449750 4.654792 2.720381 11 H 2.829038 3.297547 2.713830 3.781291 2.102684 12 H 2.767227 2.684878 3.153041 3.758488 2.095444 13 H 2.121246 2.860519 2.881939 2.303447 1.003854 6 7 8 9 10 6 C 0.000000 7 C 1.528613 0.000000 8 H 2.174532 1.094758 0.000000 9 H 2.175340 1.096552 1.773869 0.000000 10 H 2.175245 1.096837 1.772305 1.776006 0.000000 11 H 1.106607 2.160336 2.484580 3.079814 2.523688 12 H 1.106191 2.161526 2.494551 2.518164 3.080855 13 H 2.110762 2.531563 3.607168 2.576326 2.542018 11 12 13 11 H 0.000000 12 H 1.764380 0.000000 13 H 2.843141 2.860394 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899178 -0.040158 0.020327 2 1 0 2.144347 -0.589572 0.948142 3 1 0 2.157554 -0.703739 -0.823265 4 1 0 2.563418 0.827881 -0.035190 5 7 0 0.538083 0.401945 -0.028508 6 6 0 -0.546034 -0.537729 -0.020760 7 6 0 -1.896597 0.177021 0.021291 8 1 0 -2.720158 -0.544256 0.020814 9 1 0 -1.984059 0.793214 0.924110 10 1 0 -2.019298 0.830343 -0.851158 11 1 0 -0.510539 -1.191749 -0.912712 12 1 0 -0.465117 -1.213927 0.850944 13 1 0 0.327990 1.383388 -0.047270 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7225593 3.8598504 3.6025321 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.8676271113 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999922 0.012387 -0.000628 -0.001092 Ang= 1.43 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470619772 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001143097 0.000023549 0.001274816 2 1 0.000001919 -0.000315636 -0.000123707 3 1 0.000022232 0.000468285 -0.000451134 4 1 0.000626072 0.000353857 0.000555918 5 7 -0.000296772 0.000112821 -0.000605295 6 6 -0.000142978 -0.000900357 -0.000278152 7 6 0.000587732 0.000279943 -0.000308823 8 1 -0.000065677 -0.000031481 -0.000014727 9 1 0.000076107 0.000038295 0.000039437 10 1 0.000004324 0.000128447 0.000021131 11 1 0.000187765 0.000150435 -0.000543356 12 1 0.000103404 -0.000388086 -0.000582415 13 1 0.000038967 0.000079926 0.001016307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274816 RMS 0.000456221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923660 RMS 0.000451546 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00918 0.00043 0.00232 0.00304 0.04738 Eigenvalues --- 0.05623 0.05723 0.05767 0.07277 0.07359 Eigenvalues --- 0.09449 0.11984 0.12402 0.16026 0.16076 Eigenvalues --- 0.16090 0.16098 0.16540 0.17307 0.20824 Eigenvalues --- 0.22417 0.28934 0.33494 0.34517 0.34800 Eigenvalues --- 0.34811 0.34820 0.34826 0.34845 0.34872 Eigenvalues --- 0.35423 0.35602 0.38104 Eigenvectors required to have negative eigenvalues: D6 D2 D10 D4 D12 1 0.35569 0.34273 -0.34255 0.33475 -0.33009 D11 D8 D3 D9 D1 1 -0.32703 0.23400 -0.23332 0.23094 -0.22534 RFO step: Lambda0=4.524607686D-06 Lambda=-1.77124588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08381569 RMS(Int)= 0.00269765 Iteration 2 RMS(Cart)= 0.00426162 RMS(Int)= 0.00008905 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00008896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08967 0.00007 0.00000 -0.00090 -0.00090 2.08877 R2 2.08620 0.00063 0.00000 0.00222 0.00222 2.08841 R3 2.06818 0.00032 0.00000 0.00355 0.00355 2.07173 R4 2.70595 0.00068 0.00000 0.00262 0.00262 2.70857 R5 2.71118 0.00192 0.00000 0.00586 0.00586 2.71704 R6 1.89701 0.00042 0.00000 0.00210 0.00210 1.89911 R7 2.88866 -0.00059 0.00000 -0.00268 -0.00268 2.88598 R8 2.09118 0.00044 0.00000 0.00021 0.00021 2.09139 R9 2.09040 0.00025 0.00000 0.00344 0.00344 2.09384 R10 2.06879 0.00001 0.00000 -0.00008 -0.00008 2.06871 R11 2.07218 0.00000 0.00000 0.00096 0.00096 2.07314 R12 2.07272 0.00003 0.00000 -0.00066 -0.00066 2.07206 A1 1.86566 0.00021 0.00000 -0.00272 -0.00279 1.86288 A2 1.87766 -0.00037 0.00000 -0.00226 -0.00220 1.87546 A3 1.97442 -0.00076 0.00000 -0.01341 -0.01342 1.96100 A4 1.87123 -0.00019 0.00000 0.00173 0.00167 1.87290 A5 1.96274 -0.00023 0.00000 -0.00116 -0.00123 1.96151 A6 1.90741 0.00132 0.00000 0.01804 0.01804 1.92545 A7 2.11281 0.00031 0.00000 0.00436 0.00410 2.11691 A8 2.09604 -0.00098 0.00000 -0.01173 -0.01199 2.08405 A9 2.07407 0.00067 0.00000 0.00828 0.00801 2.08209 A10 1.94070 0.00032 0.00000 0.00293 0.00291 1.94361 A11 1.93746 0.00007 0.00000 -0.00918 -0.00917 1.92829 A12 1.92767 0.00035 0.00000 0.01675 0.01676 1.94444 A13 1.90377 -0.00023 0.00000 -0.00156 -0.00158 1.90220 A14 1.90580 -0.00049 0.00000 -0.00566 -0.00573 1.90008 A15 1.84579 -0.00005 0.00000 -0.00378 -0.00376 1.84203 A16 1.93540 0.00015 0.00000 0.00102 0.00102 1.93642 A17 1.93464 -0.00012 0.00000 -0.00082 -0.00082 1.93382 A18 1.93421 -0.00018 0.00000 -0.00097 -0.00097 1.93324 A19 1.88661 0.00001 0.00000 -0.00372 -0.00372 1.88288 A20 1.88382 0.00001 0.00000 0.00397 0.00397 1.88779 A21 1.88731 0.00013 0.00000 0.00057 0.00056 1.88788 D1 -1.08905 0.00027 0.00000 -0.02601 -0.02593 -1.11499 D2 2.02752 0.00015 0.00000 0.01740 0.01723 2.04474 D3 1.02679 -0.00020 0.00000 -0.04041 -0.04028 0.98651 D4 -2.13982 -0.00032 0.00000 0.00300 0.00288 -2.13695 D5 3.10269 0.00031 0.00000 -0.02696 -0.02679 3.07590 D6 -0.06392 0.00019 0.00000 0.01645 0.01637 -0.04755 D7 3.07110 -0.00001 0.00000 0.17315 0.17330 -3.03878 D8 -1.08923 -0.00003 0.00000 0.16683 0.16697 -0.92226 D9 0.95239 0.00016 0.00000 0.16692 0.16700 1.11939 D10 -0.04578 0.00013 0.00000 0.13056 0.13047 0.08469 D11 2.07708 0.00011 0.00000 0.12424 0.12414 2.20121 D12 -2.16449 0.00030 0.00000 0.12433 0.12417 -2.04032 D13 3.13550 -0.00007 0.00000 0.01248 0.01249 -3.13519 D14 -1.05206 -0.00004 0.00000 0.00793 0.00794 -1.04412 D15 1.04366 -0.00007 0.00000 0.00746 0.00747 1.05113 D16 0.99312 -0.00022 0.00000 0.02318 0.02319 1.01631 D17 3.08875 -0.00018 0.00000 0.01863 0.01864 3.10738 D18 -1.09871 -0.00022 0.00000 0.01816 0.01817 -1.08055 D19 -1.01624 0.00024 0.00000 0.03162 0.03161 -0.98463 D20 1.07939 0.00028 0.00000 0.02707 0.02705 1.10644 D21 -3.10807 0.00024 0.00000 0.02660 0.02658 -3.08149 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.218030 0.001800 NO RMS Displacement 0.083703 0.001200 NO Predicted change in Energy=-9.886249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094198 0.038239 -0.038812 2 1 0 0.984509 -0.173684 0.076222 3 1 0 -0.174178 0.979877 -0.611747 4 1 0 -0.500260 0.229503 0.961404 5 7 0 -0.798534 -1.042438 -0.663665 6 6 0 -0.510768 -1.438792 -2.015461 7 6 0 -1.485646 -2.509535 -2.500686 8 1 0 -1.256535 -2.810889 -3.527863 9 1 0 -1.429671 -3.403313 -1.866990 10 1 0 -2.516522 -2.136766 -2.475726 11 1 0 -0.566185 -0.566883 -2.694818 12 1 0 0.523143 -1.825264 -2.112211 13 1 0 -1.518393 -1.523017 -0.152982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105330 0.000000 3 H 1.105140 1.773855 0.000000 4 H 1.096311 1.775006 1.773188 0.000000 5 N 1.433314 2.116934 2.117138 2.085101 0.000000 6 C 2.502457 2.865570 2.816677 3.412483 1.437797 7 C 3.806324 4.265949 4.179000 4.523204 2.449315 8 H 4.652100 4.996655 4.903584 5.474436 3.397178 9 H 4.119466 4.476030 4.729086 4.696910 2.723978 10 H 4.066553 4.756401 4.321396 4.634480 2.726281 11 H 2.764654 3.199675 2.623990 3.742530 2.098981 12 H 2.855300 2.780254 3.256757 3.836213 2.111382 13 H 2.116338 2.852676 2.877823 2.312959 1.004964 6 7 8 9 10 6 C 0.000000 7 C 1.527194 0.000000 8 H 2.173977 1.094714 0.000000 9 H 2.173883 1.097061 1.771847 0.000000 10 H 2.173030 1.096487 1.774542 1.776498 0.000000 11 H 1.106717 2.158007 2.491207 3.078351 2.513235 12 H 1.108014 2.157400 2.478463 2.522668 3.077132 13 H 2.119252 2.546763 3.621740 2.545821 2.601555 11 12 13 11 H 0.000000 12 H 1.763403 0.000000 13 H 2.877816 2.845664 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902142 -0.040013 -0.028756 2 1 0 2.194144 -0.644091 0.849639 3 1 0 2.097935 -0.661277 -0.921521 4 1 0 2.579260 0.820926 -0.075594 5 7 0 0.540204 0.401130 0.041306 6 6 0 -0.549872 -0.536360 0.030941 7 6 0 -1.897895 0.178648 -0.031633 8 1 0 -2.722913 -0.540895 -0.032664 9 1 0 -2.028706 0.839870 0.833941 10 1 0 -1.973592 0.786739 -0.940907 11 1 0 -0.464397 -1.220119 -0.835079 12 1 0 -0.531265 -1.188162 0.926766 13 1 0 0.341861 1.385445 0.082965 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6831854 3.8481303 3.5934344 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7285843566 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002685 0.000995 0.000937 Ang= 0.35 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470594575 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001784827 -0.000313370 -0.000513054 2 1 0.000457690 0.000790992 0.000684120 3 1 -0.000373082 -0.000027181 -0.000036157 4 1 -0.000046380 -0.001037755 -0.001092686 5 7 -0.002185413 0.000681294 0.000189756 6 6 0.000661490 0.000086215 0.000554550 7 6 -0.000309511 -0.000117381 0.000313452 8 1 0.000089112 0.000038409 -0.000014685 9 1 -0.000050268 0.000019860 -0.000037649 10 1 -0.000039255 -0.000107933 -0.000006857 11 1 -0.000151904 -0.000020640 0.000505592 12 1 -0.000113830 0.000235007 0.000253570 13 1 0.000276523 -0.000227516 -0.000799954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185413 RMS 0.000614108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001968992 RMS 0.000520321 Search for a saddle point. Step number 29 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 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00915 0.00086 0.00215 0.00306 0.04737 Eigenvalues --- 0.05628 0.05723 0.05770 0.07283 0.07392 Eigenvalues --- 0.09458 0.12040 0.12401 0.16027 0.16077 Eigenvalues --- 0.16097 0.16149 0.16597 0.17319 0.20824 Eigenvalues --- 0.22412 0.28935 0.33505 0.34524 0.34801 Eigenvalues --- 0.34812 0.34820 0.34827 0.34846 0.34886 Eigenvalues --- 0.35446 0.35619 0.38110 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D6 D2 1 -0.37768 -0.36315 -0.36047 0.35295 0.33920 D4 D3 D1 D5 D8 1 0.33295 -0.22104 -0.21479 -0.20104 0.19292 RFO step: Lambda0=1.414641105D-05 Lambda=-1.46727507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04521314 RMS(Int)= 0.00079880 Iteration 2 RMS(Cart)= 0.00145104 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08877 0.00037 0.00000 0.00016 0.00016 2.08893 R2 2.08841 0.00002 0.00000 0.00042 0.00042 2.08883 R3 2.07173 -0.00116 0.00000 -0.00279 -0.00279 2.06894 R4 2.70857 0.00004 0.00000 0.00004 0.00004 2.70861 R5 2.71704 -0.00149 0.00000 -0.00209 -0.00209 2.71495 R6 1.89911 -0.00050 0.00000 -0.00107 -0.00107 1.89804 R7 2.88598 0.00023 0.00000 0.00059 0.00059 2.88657 R8 2.09139 -0.00032 0.00000 0.00024 0.00024 2.09163 R9 2.09384 -0.00021 0.00000 -0.00202 -0.00202 2.09183 R10 2.06871 0.00002 0.00000 0.00010 0.00010 2.06881 R11 2.07314 -0.00004 0.00000 -0.00056 -0.00056 2.07258 R12 2.07206 0.00000 0.00000 0.00042 0.00042 2.07248 A1 1.86288 -0.00026 0.00000 0.00182 0.00179 1.86467 A2 1.87546 -0.00020 0.00000 -0.00079 -0.00078 1.87467 A3 1.96100 0.00197 0.00000 0.00591 0.00590 1.96690 A4 1.87290 0.00058 0.00000 0.00051 0.00051 1.87341 A5 1.96151 -0.00036 0.00000 0.00296 0.00294 1.96445 A6 1.92545 -0.00173 0.00000 -0.01039 -0.01038 1.91507 A7 2.11691 -0.00061 0.00000 -0.00208 -0.00211 2.11480 A8 2.08405 0.00099 0.00000 0.00592 0.00589 2.08994 A9 2.08209 -0.00038 0.00000 -0.00362 -0.00365 2.07844 A10 1.94361 -0.00020 0.00000 -0.00121 -0.00122 1.94239 A11 1.92829 -0.00022 0.00000 0.00583 0.00584 1.93413 A12 1.94444 -0.00008 0.00000 -0.00887 -0.00887 1.93556 A13 1.90220 0.00028 0.00000 0.00049 0.00048 1.90268 A14 1.90008 0.00021 0.00000 0.00238 0.00236 1.90244 A15 1.84203 0.00004 0.00000 0.00166 0.00167 1.84370 A16 1.93642 -0.00017 0.00000 -0.00065 -0.00065 1.93577 A17 1.93382 0.00006 0.00000 0.00011 0.00011 1.93394 A18 1.93324 0.00018 0.00000 0.00064 0.00064 1.93388 A19 1.88288 0.00003 0.00000 0.00227 0.00227 1.88515 A20 1.88779 0.00001 0.00000 -0.00212 -0.00212 1.88567 A21 1.88788 -0.00010 0.00000 -0.00025 -0.00025 1.88762 D1 -1.11499 -0.00012 0.00000 0.04596 0.04597 -1.06902 D2 2.04474 -0.00033 0.00000 0.03156 0.03153 2.07627 D3 0.98651 0.00070 0.00000 0.05470 0.05473 1.04124 D4 -2.13695 0.00049 0.00000 0.04030 0.04029 -2.09666 D5 3.07590 0.00001 0.00000 0.05018 0.05021 3.12611 D6 -0.04755 -0.00020 0.00000 0.03578 0.03577 -0.01178 D7 -3.03878 -0.00020 0.00000 -0.09356 -0.09354 -3.13232 D8 -0.92226 -0.00014 0.00000 -0.08977 -0.08974 -1.01200 D9 1.11939 -0.00028 0.00000 -0.08953 -0.08952 1.02987 D10 0.08469 0.00002 0.00000 -0.07908 -0.07909 0.00560 D11 2.20121 0.00009 0.00000 -0.07528 -0.07530 2.12592 D12 -2.04032 -0.00005 0.00000 -0.07504 -0.07508 -2.11540 D13 -3.13519 -0.00002 0.00000 -0.00476 -0.00475 -3.13995 D14 -1.04412 -0.00007 0.00000 -0.00226 -0.00226 -1.04638 D15 1.05113 -0.00004 0.00000 -0.00208 -0.00208 1.04905 D16 1.01631 0.00020 0.00000 -0.01163 -0.01162 1.00469 D17 3.10738 0.00016 0.00000 -0.00913 -0.00913 3.09826 D18 -1.08055 0.00018 0.00000 -0.00895 -0.00895 -1.08950 D19 -0.98463 -0.00011 0.00000 -0.01512 -0.01513 -0.99976 D20 1.10644 -0.00015 0.00000 -0.01263 -0.01263 1.09381 D21 -3.08149 -0.00012 0.00000 -0.01245 -0.01245 -3.09394 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.122053 0.001800 NO RMS Displacement 0.045266 0.001200 NO Predicted change in Energy=-7.021148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079538 0.026606 -0.035015 2 1 0 0.992059 -0.224265 0.068349 3 1 0 -0.132328 0.988881 -0.576369 4 1 0 -0.474808 0.196507 0.971744 5 7 0 -0.830271 -1.009521 -0.680992 6 6 0 -0.529514 -1.418070 -2.025132 7 6 0 -1.473264 -2.524339 -2.492875 8 1 0 -1.237631 -2.831978 -3.516764 9 1 0 -1.390460 -3.406312 -1.846227 10 1 0 -2.515017 -2.182151 -2.472281 11 1 0 -0.603931 -0.561774 -2.722499 12 1 0 0.514446 -1.777513 -2.104362 13 1 0 -1.582981 -1.459033 -0.190910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105415 0.000000 3 H 1.105362 1.775283 0.000000 4 H 1.094837 1.773378 1.772513 0.000000 5 N 1.433334 2.121091 2.119359 2.076631 0.000000 6 C 2.500026 2.850091 2.837267 3.404573 1.436690 7 C 3.806688 4.234151 4.220642 4.517024 2.447659 8 H 4.651372 4.962331 4.946371 5.468120 3.395423 9 H 4.096819 4.412191 4.744803 4.664728 2.723268 10 H 4.092729 4.752652 4.396264 4.656369 2.724361 11 H 2.800670 3.232636 2.689389 3.773472 2.102251 12 H 2.808890 2.713185 3.225835 3.786530 2.103344 13 H 2.119378 2.867525 2.871455 2.306648 1.004397 6 7 8 9 10 6 C 0.000000 7 C 1.527507 0.000000 8 H 2.173829 1.094766 0.000000 9 H 2.174015 1.096762 1.773107 0.000000 10 H 2.173932 1.096707 1.773397 1.776272 0.000000 11 H 1.106843 2.158733 2.487220 3.078616 2.518031 12 H 1.106946 2.158629 2.485266 2.519581 3.078431 13 H 2.115618 2.538890 3.614631 2.563013 2.568316 11 12 13 11 H 0.000000 12 H 1.763769 0.000000 13 H 2.858768 2.856909 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902083 -0.040596 -0.002384 2 1 0 2.158852 -0.643525 0.887834 3 1 0 2.143208 -0.657493 -0.887325 4 1 0 2.571947 0.825294 -0.015932 5 7 0 0.538934 0.402383 0.004107 6 6 0 -0.548180 -0.536902 0.002603 7 6 0 -1.898356 0.177433 -0.002745 8 1 0 -2.721993 -0.543771 -0.002186 9 1 0 -2.005290 0.815013 0.883225 10 1 0 -2.001041 0.809579 -0.893033 11 1 0 -0.489933 -1.204575 -0.878262 12 1 0 -0.496111 -1.202575 0.885495 13 1 0 0.334539 1.385760 0.006592 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7615963 3.8510342 3.5938320 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7722206456 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004540 -0.000327 -0.000520 Ang= -0.53 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470666575 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000129769 -0.000094600 -0.000195710 2 1 0.000064123 -0.000030267 0.000053474 3 1 -0.000034161 0.000025679 -0.000021110 4 1 0.000064027 -0.000091302 -0.000046069 5 7 -0.000135475 0.000013174 -0.000033469 6 6 0.000083367 0.000061243 0.000227555 7 6 -0.000006023 0.000000697 0.000027756 8 1 -0.000008094 0.000016612 0.000021729 9 1 0.000003602 -0.000004707 -0.000008214 10 1 -0.000013245 -0.000013304 -0.000008489 11 1 0.000011701 0.000051714 -0.000027309 12 1 0.000048798 0.000003555 -0.000013420 13 1 0.000051148 0.000061505 0.000023277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227555 RMS 0.000069089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250937 RMS 0.000065272 Search for a saddle point. Step number 30 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 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00886 0.00074 0.00164 0.00304 0.04737 Eigenvalues --- 0.05631 0.05723 0.05771 0.07281 0.07407 Eigenvalues --- 0.09464 0.12067 0.12401 0.16027 0.16077 Eigenvalues --- 0.16097 0.16163 0.16621 0.17323 0.20826 Eigenvalues --- 0.22415 0.28936 0.33512 0.34528 0.34801 Eigenvalues --- 0.34812 0.34820 0.34827 0.34846 0.34888 Eigenvalues --- 0.35452 0.35630 0.38112 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D6 D2 1 -0.37347 -0.35960 -0.35649 0.34663 0.33199 D4 D3 D1 D5 D8 1 0.32942 -0.22962 -0.22705 -0.21241 0.19893 RFO step: Lambda0=1.121611938D-07 Lambda=-3.24709120D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712954 RMS(Int)= 0.00002826 Iteration 2 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08893 0.00007 0.00000 -0.00000 -0.00000 2.08893 R2 2.08883 0.00003 0.00000 0.00033 0.00033 2.08916 R3 2.06894 -0.00008 0.00000 -0.00021 -0.00021 2.06873 R4 2.70861 -0.00025 0.00000 -0.00089 -0.00089 2.70772 R5 2.71495 -0.00021 0.00000 -0.00054 -0.00054 2.71441 R6 1.89804 -0.00005 0.00000 -0.00015 -0.00015 1.89788 R7 2.88657 0.00001 0.00000 0.00001 0.00001 2.88658 R8 2.09163 0.00006 0.00000 0.00032 0.00032 2.09195 R9 2.09183 0.00005 0.00000 0.00001 0.00001 2.09184 R10 2.06881 -0.00003 0.00000 -0.00008 -0.00008 2.06873 R11 2.07258 -0.00000 0.00000 -0.00005 -0.00005 2.07253 R12 2.07248 0.00001 0.00000 0.00008 0.00008 2.07255 A1 1.86467 0.00003 0.00000 0.00044 0.00044 1.86510 A2 1.87467 -0.00004 0.00000 -0.00057 -0.00057 1.87410 A3 1.96690 0.00002 0.00000 -0.00153 -0.00153 1.96537 A4 1.87341 0.00005 0.00000 0.00051 0.00050 1.87391 A5 1.96445 -0.00001 0.00000 0.00160 0.00160 1.96606 A6 1.91507 -0.00005 0.00000 -0.00043 -0.00043 1.91463 A7 2.11480 -0.00022 0.00000 -0.00075 -0.00075 2.11405 A8 2.08994 0.00005 0.00000 -0.00010 -0.00010 2.08983 A9 2.07844 0.00017 0.00000 0.00086 0.00086 2.07930 A10 1.94239 -0.00004 0.00000 -0.00015 -0.00015 1.94224 A11 1.93413 -0.00000 0.00000 0.00101 0.00101 1.93514 A12 1.93556 0.00002 0.00000 -0.00084 -0.00084 1.93472 A13 1.90268 0.00003 0.00000 -0.00005 -0.00005 1.90262 A14 1.90244 0.00002 0.00000 0.00024 0.00024 1.90267 A15 1.84370 -0.00002 0.00000 -0.00020 -0.00020 1.84350 A16 1.93577 -0.00001 0.00000 -0.00006 -0.00006 1.93571 A17 1.93394 0.00000 0.00000 0.00010 0.00010 1.93404 A18 1.93388 0.00003 0.00000 0.00012 0.00012 1.93400 A19 1.88515 0.00000 0.00000 0.00023 0.00023 1.88538 A20 1.88567 -0.00001 0.00000 -0.00040 -0.00040 1.88526 A21 1.88762 -0.00001 0.00000 -0.00000 -0.00000 1.88762 D1 -1.06902 -0.00001 0.00000 0.01473 0.01473 -1.05429 D2 2.07627 -0.00003 0.00000 0.01087 0.01087 2.08714 D3 1.04124 0.00004 0.00000 0.01536 0.01535 1.05659 D4 -2.09666 0.00002 0.00000 0.01149 0.01149 -2.08516 D5 3.12611 0.00006 0.00000 0.01673 0.01673 -3.14034 D6 -0.01178 0.00004 0.00000 0.01287 0.01287 0.00109 D7 -3.13232 -0.00002 0.00000 -0.01207 -0.01207 3.13880 D8 -1.01200 -0.00001 0.00000 -0.01154 -0.01154 -1.02354 D9 1.02987 -0.00002 0.00000 -0.01168 -0.01168 1.01818 D10 0.00560 0.00001 0.00000 -0.00823 -0.00823 -0.00263 D11 2.12592 0.00001 0.00000 -0.00771 -0.00771 2.11821 D12 -2.11540 0.00000 0.00000 -0.00785 -0.00785 -2.12325 D13 -3.13995 -0.00001 0.00000 -0.00219 -0.00219 3.14104 D14 -1.04638 -0.00001 0.00000 -0.00187 -0.00187 -1.04825 D15 1.04905 -0.00000 0.00000 -0.00173 -0.00173 1.04733 D16 1.00469 0.00000 0.00000 -0.00333 -0.00333 1.00136 D17 3.09826 -0.00000 0.00000 -0.00301 -0.00301 3.09525 D18 -1.08950 0.00001 0.00000 -0.00286 -0.00286 -1.09236 D19 -0.99976 -0.00000 0.00000 -0.00319 -0.00319 -1.00295 D20 1.09381 -0.00001 0.00000 -0.00287 -0.00287 1.09094 D21 -3.09394 0.00000 0.00000 -0.00273 -0.00273 -3.09667 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.020053 0.001800 NO RMS Displacement 0.007132 0.001200 NO Predicted change in Energy=-1.567450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078984 0.025499 -0.035242 2 1 0 0.992262 -0.230162 0.059657 3 1 0 -0.131880 0.992553 -0.568367 4 1 0 -0.467168 0.187850 0.975391 5 7 0 -0.835649 -1.004100 -0.683690 6 6 0 -0.531168 -1.416028 -2.025652 7 6 0 -1.471373 -2.526039 -2.491688 8 1 0 -1.234373 -2.834817 -3.514874 9 1 0 -1.386450 -3.406459 -1.843245 10 1 0 -2.514207 -2.186937 -2.472621 11 1 0 -0.605413 -0.562522 -2.726720 12 1 0 0.513831 -1.773380 -2.100602 13 1 0 -1.592666 -1.448421 -0.195680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105412 0.000000 3 H 1.105537 1.775709 0.000000 4 H 1.094725 1.772918 1.772894 0.000000 5 N 1.432865 2.119623 2.120192 2.075831 0.000000 6 C 2.498841 2.841766 2.843304 3.403349 1.436404 7 C 3.805682 4.224915 4.227752 4.516000 2.447304 8 H 4.650180 4.951707 4.954408 5.466955 3.395012 9 H 4.093492 4.400928 4.748744 4.659275 2.723835 10 H 4.094631 4.747286 4.405772 4.660340 2.723405 11 H 2.804808 3.229075 2.702032 3.779920 2.102848 12 H 2.802339 2.697617 3.227239 3.777633 2.102505 13 H 2.118824 2.869007 2.868997 2.305545 1.004316 6 7 8 9 10 6 C 0.000000 7 C 1.527513 0.000000 8 H 2.173761 1.094725 0.000000 9 H 2.174073 1.096736 1.773203 0.000000 10 H 2.174057 1.096748 1.773137 1.776284 0.000000 11 H 1.107015 2.158825 2.485981 3.078722 2.519283 12 H 1.106952 2.158814 2.486571 2.518780 3.078708 13 H 2.115804 2.539217 3.614902 2.567276 2.564976 11 12 13 11 H 0.000000 12 H 1.763777 0.000000 13 H 2.857560 2.858611 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901389 -0.040742 0.000791 2 1 0 2.148678 -0.650264 0.889198 3 1 0 2.151728 -0.650860 -0.886508 4 1 0 2.571248 0.825117 0.001550 5 7 0 0.538860 0.402666 -0.001098 6 6 0 -0.547718 -0.536805 -0.000866 7 6 0 -1.898043 0.177278 0.000866 8 1 0 -2.721466 -0.544108 0.000473 9 1 0 -2.002551 0.811060 0.889814 10 1 0 -2.003690 0.813150 -0.886468 11 1 0 -0.493261 -1.203129 -0.883209 12 1 0 -0.491465 -1.204078 0.880567 13 1 0 0.334989 1.386071 -0.002474 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7585372 3.8530320 3.5955302 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7916293117 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001344 0.000057 -0.000022 Ang= -0.15 deg. 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. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470667981 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014904 0.000050680 -0.000020540 2 1 0.000050607 0.000026835 0.000023881 3 1 0.000003774 -0.000016209 0.000007691 4 1 0.000025673 0.000022059 0.000014603 5 7 -0.000071038 -0.000116846 -0.000037826 6 6 -0.000030319 0.000036985 0.000031730 7 6 0.000001545 -0.000013460 -0.000014271 8 1 -0.000001729 -0.000002750 -0.000005110 9 1 0.000000005 0.000005643 0.000000699 10 1 0.000002042 0.000002092 -0.000002401 11 1 0.000005146 0.000006585 0.000000211 12 1 0.000017295 -0.000000762 0.000010249 13 1 -0.000017905 -0.000000853 -0.000008916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116846 RMS 0.000029321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121526 RMS 0.000027555 Search for a saddle point. Step number 31 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 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00894 0.00091 0.00171 0.00303 0.04737 Eigenvalues --- 0.05632 0.05723 0.05772 0.07282 0.07415 Eigenvalues --- 0.09466 0.12083 0.12402 0.16027 0.16077 Eigenvalues --- 0.16097 0.16173 0.16637 0.17328 0.20822 Eigenvalues --- 0.22416 0.28936 0.33514 0.34534 0.34801 Eigenvalues --- 0.34812 0.34820 0.34827 0.34846 0.34888 Eigenvalues --- 0.35463 0.35641 0.38114 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D6 D2 1 -0.37821 -0.36414 -0.36065 0.35674 0.34177 D4 D3 D1 D5 D8 1 0.33989 -0.21370 -0.21182 -0.19685 0.18966 RFO step: Lambda0=3.059337865D-08 Lambda=-2.54788455D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215164 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08893 0.00004 0.00000 0.00011 0.00011 2.08904 R2 2.08916 -0.00002 0.00000 -0.00007 -0.00007 2.08910 R3 2.06873 0.00001 0.00000 -0.00002 -0.00002 2.06871 R4 2.70772 0.00012 0.00000 0.00030 0.00030 2.70802 R5 2.71441 -0.00003 0.00000 -0.00005 -0.00005 2.71436 R6 1.89788 0.00001 0.00000 0.00001 0.00001 1.89789 R7 2.88658 0.00001 0.00000 0.00003 0.00003 2.88661 R8 2.09195 0.00000 0.00000 -0.00006 -0.00006 2.09189 R9 2.09184 0.00002 0.00000 0.00008 0.00008 2.09192 R10 2.06873 0.00001 0.00000 0.00001 0.00001 2.06874 R11 2.07253 -0.00000 0.00000 0.00001 0.00001 2.07254 R12 2.07255 -0.00000 0.00000 -0.00003 -0.00003 2.07252 A1 1.86510 -0.00002 0.00000 -0.00012 -0.00012 1.86498 A2 1.87410 -0.00004 0.00000 -0.00015 -0.00015 1.87395 A3 1.96537 0.00005 0.00000 0.00050 0.00050 1.96587 A4 1.87391 -0.00002 0.00000 -0.00000 -0.00000 1.87391 A5 1.96606 -0.00002 0.00000 -0.00032 -0.00032 1.96574 A6 1.91463 0.00004 0.00000 0.00007 0.00007 1.91470 A7 2.11405 -0.00009 0.00000 -0.00049 -0.00049 2.11357 A8 2.08983 0.00005 0.00000 0.00042 0.00042 2.09025 A9 2.07930 0.00003 0.00000 0.00007 0.00007 2.07937 A10 1.94224 0.00004 0.00000 0.00015 0.00015 1.94238 A11 1.93514 -0.00001 0.00000 -0.00041 -0.00041 1.93473 A12 1.93472 -0.00002 0.00000 0.00019 0.00019 1.93491 A13 1.90262 -0.00001 0.00000 0.00004 0.00004 1.90267 A14 1.90267 -0.00000 0.00000 0.00001 0.00001 1.90268 A15 1.84350 0.00000 0.00000 0.00001 0.00001 1.84351 A16 1.93571 0.00001 0.00000 0.00002 0.00002 1.93573 A17 1.93404 -0.00000 0.00000 -0.00006 -0.00006 1.93398 A18 1.93400 -0.00000 0.00000 0.00001 0.00001 1.93401 A19 1.88538 0.00000 0.00000 -0.00010 -0.00010 1.88528 A20 1.88526 -0.00000 0.00000 0.00011 0.00011 1.88537 A21 1.88762 0.00000 0.00000 0.00002 0.00002 1.88764 D1 -1.05429 0.00000 0.00000 -0.00031 -0.00031 -1.05460 D2 2.08714 0.00001 0.00000 -0.00008 -0.00008 2.08706 D3 1.05659 -0.00000 0.00000 -0.00033 -0.00033 1.05626 D4 -2.08516 0.00000 0.00000 -0.00010 -0.00010 -2.08526 D5 -3.14034 -0.00001 0.00000 -0.00049 -0.00049 -3.14083 D6 0.00109 0.00000 0.00000 -0.00026 -0.00026 0.00083 D7 3.13880 0.00001 0.00000 0.00389 0.00389 -3.14050 D8 -1.02354 0.00001 0.00000 0.00377 0.00377 -1.01978 D9 1.01818 -0.00000 0.00000 0.00365 0.00365 1.02183 D10 -0.00263 -0.00000 0.00000 0.00366 0.00366 0.00103 D11 2.11821 0.00001 0.00000 0.00354 0.00354 2.12174 D12 -2.12325 -0.00001 0.00000 0.00342 0.00342 -2.11983 D13 3.14104 0.00000 0.00000 0.00093 0.00093 -3.14121 D14 -1.04825 0.00001 0.00000 0.00079 0.00079 -1.04747 D15 1.04733 0.00000 0.00000 0.00078 0.00078 1.04810 D16 1.00136 -0.00000 0.00000 0.00132 0.00132 1.00268 D17 3.09525 -0.00000 0.00000 0.00117 0.00117 3.09642 D18 -1.09236 -0.00000 0.00000 0.00116 0.00116 -1.09120 D19 -1.00295 -0.00000 0.00000 0.00127 0.00127 -1.00168 D20 1.09094 0.00000 0.00000 0.00112 0.00112 1.09206 D21 -3.09667 -0.00000 0.00000 0.00111 0.00111 -3.09555 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005892 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.120971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079365 0.026006 -0.035612 2 1 0 0.992617 -0.227044 0.058671 3 1 0 -0.134841 0.992446 -0.569514 4 1 0 -0.466956 0.188400 0.975227 5 7 0 -0.834729 -1.005574 -0.682778 6 6 0 -0.530459 -1.416994 -2.024914 7 6 0 -1.471968 -2.525407 -2.492166 8 1 0 -1.234406 -2.834374 -3.515172 9 1 0 -1.388988 -3.406125 -1.843864 10 1 0 -2.514278 -2.184701 -2.473975 11 1 0 -0.603574 -0.562689 -2.725075 12 1 0 0.514158 -1.775551 -2.100084 13 1 0 -1.590449 -1.451357 -0.194078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105472 0.000000 3 H 1.105502 1.775650 0.000000 4 H 1.094712 1.772857 1.772855 0.000000 5 N 1.433023 2.120153 2.120084 2.076009 0.000000 6 C 2.498611 2.842018 2.842553 3.403259 1.436376 7 C 3.805746 4.226514 4.226084 4.516372 2.447416 8 H 4.650078 4.952792 4.952827 5.467159 3.395100 9 H 4.094436 4.404343 4.748081 4.660260 2.723594 10 H 4.094098 4.748161 4.402608 4.660487 2.723896 11 H 2.802600 3.226410 2.699000 3.778232 2.102512 12 H 2.803555 2.699448 3.228878 3.778522 2.102645 13 H 2.119218 2.869678 2.869132 2.306147 1.004322 6 7 8 9 10 6 C 0.000000 7 C 1.527528 0.000000 8 H 2.173793 1.094732 0.000000 9 H 2.174049 1.096743 1.773151 0.000000 10 H 2.174067 1.096733 1.773201 1.776287 0.000000 11 H 1.106981 2.158846 2.486514 3.078723 2.518882 12 H 1.106995 2.158867 2.486172 2.519203 3.078737 13 H 2.115826 2.539454 3.615130 2.565833 2.566941 11 12 13 11 H 0.000000 12 H 1.763795 0.000000 13 H 2.858251 2.857854 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901359 -0.040888 -0.000302 2 1 0 2.150235 -0.651977 0.886659 3 1 0 2.149903 -0.649653 -0.888990 4 1 0 2.571551 0.824697 0.000685 5 7 0 0.538820 0.403008 0.000432 6 6 0 -0.547580 -0.536624 0.000342 7 6 0 -1.898142 0.177044 -0.000349 8 1 0 -2.721358 -0.544589 -0.000021 9 1 0 -2.003555 0.812353 0.887410 10 1 0 -2.003232 0.811313 -0.888877 11 1 0 -0.491632 -1.203575 -0.881391 12 1 0 -0.492327 -1.203223 0.882403 13 1 0 0.334856 1.386401 0.000957 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7584381 3.8529789 3.5954764 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7897544041 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000085 0.000006 -0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668070 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000046648 -0.000000938 -0.000017417 2 1 -0.000000421 -0.000018331 -0.000001278 3 1 0.000007139 0.000000562 0.000002155 4 1 0.000011973 0.000017756 0.000021198 5 7 0.000014629 -0.000017787 -0.000020124 6 6 -0.000010291 0.000005571 0.000016638 7 6 0.000008195 -0.000001730 -0.000006689 8 1 -0.000002241 0.000001083 -0.000000492 9 1 -0.000000017 -0.000000501 -0.000000176 10 1 -0.000000944 -0.000000297 0.000000466 11 1 0.000002890 0.000003699 -0.000008628 12 1 0.000008657 -0.000000364 -0.000004309 13 1 0.000007079 0.000011276 0.000018655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046648 RMS 0.000012372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038516 RMS 0.000010327 Search for a saddle point. Step number 32 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 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00877 0.00095 0.00204 0.00304 0.04738 Eigenvalues --- 0.05635 0.05723 0.05773 0.07286 0.07431 Eigenvalues --- 0.09468 0.12128 0.12402 0.16027 0.16077 Eigenvalues --- 0.16096 0.16181 0.16684 0.17330 0.20767 Eigenvalues --- 0.22415 0.28936 0.33515 0.34540 0.34801 Eigenvalues --- 0.34812 0.34820 0.34827 0.34845 0.34891 Eigenvalues --- 0.35470 0.35653 0.38116 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D6 D4 1 -0.37758 -0.36278 -0.36103 0.36038 0.34761 D2 D1 D3 D5 D8 1 0.34606 -0.20599 -0.20445 -0.19168 0.18764 RFO step: Lambda0=5.947239316D-11 Lambda=-4.71971776D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046512 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08904 0.00000 0.00000 0.00002 0.00002 2.08906 R2 2.08910 -0.00000 0.00000 -0.00001 -0.00001 2.08909 R3 2.06871 0.00002 0.00000 0.00006 0.00006 2.06876 R4 2.70802 -0.00001 0.00000 -0.00004 -0.00004 2.70798 R5 2.71436 0.00000 0.00000 -0.00001 -0.00001 2.71434 R6 1.89789 -0.00000 0.00000 0.00000 0.00000 1.89789 R7 2.88661 -0.00000 0.00000 0.00000 0.00000 2.88661 R8 2.09189 0.00001 0.00000 0.00003 0.00003 2.09192 R9 2.09192 0.00001 0.00000 0.00002 0.00002 2.09194 R10 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 R11 2.07254 0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.07252 0.00000 0.00000 0.00001 0.00001 2.07253 A1 1.86498 0.00001 0.00000 -0.00000 -0.00000 1.86498 A2 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A3 1.96587 -0.00004 0.00000 -0.00017 -0.00017 1.96570 A4 1.87391 -0.00001 0.00000 -0.00003 -0.00003 1.87388 A5 1.96574 0.00001 0.00000 0.00002 0.00002 1.96576 A6 1.91470 0.00004 0.00000 0.00025 0.00025 1.91495 A7 2.11357 -0.00002 0.00000 -0.00001 -0.00001 2.11355 A8 2.09025 -0.00001 0.00000 -0.00015 -0.00015 2.09010 A9 2.07937 0.00003 0.00000 0.00016 0.00016 2.07953 A10 1.94238 0.00001 0.00000 0.00007 0.00007 1.94245 A11 1.93473 -0.00000 0.00000 0.00002 0.00002 1.93476 A12 1.93491 -0.00000 0.00000 -0.00000 -0.00000 1.93491 A13 1.90267 -0.00000 0.00000 -0.00001 -0.00001 1.90265 A14 1.90268 -0.00001 0.00000 -0.00003 -0.00003 1.90265 A15 1.84351 -0.00000 0.00000 -0.00006 -0.00006 1.84345 A16 1.93573 0.00000 0.00000 0.00000 0.00000 1.93573 A17 1.93398 0.00000 0.00000 0.00002 0.00002 1.93399 A18 1.93401 0.00000 0.00000 -0.00001 -0.00001 1.93400 A19 1.88528 -0.00000 0.00000 0.00002 0.00002 1.88530 A20 1.88537 -0.00000 0.00000 -0.00002 -0.00002 1.88535 A21 1.88764 -0.00000 0.00000 -0.00001 -0.00001 1.88763 D1 -1.05460 -0.00000 0.00000 -0.00093 -0.00093 -1.05553 D2 2.08706 -0.00000 0.00000 -0.00073 -0.00073 2.08633 D3 1.05626 -0.00001 0.00000 -0.00104 -0.00104 1.05522 D4 -2.08526 -0.00001 0.00000 -0.00085 -0.00085 -2.08611 D5 -3.14083 0.00001 0.00000 -0.00090 -0.00090 3.14145 D6 0.00083 0.00000 0.00000 -0.00071 -0.00071 0.00013 D7 -3.14050 -0.00000 0.00000 -0.00016 -0.00016 -3.14065 D8 -1.01978 0.00000 0.00000 -0.00011 -0.00011 -1.01989 D9 1.02183 -0.00000 0.00000 -0.00017 -0.00017 1.02167 D10 0.00103 -0.00000 0.00000 -0.00035 -0.00035 0.00067 D11 2.12174 0.00000 0.00000 -0.00031 -0.00031 2.12144 D12 -2.11983 -0.00000 0.00000 -0.00036 -0.00036 -2.12019 D13 -3.14121 -0.00000 0.00000 -0.00024 -0.00024 -3.14145 D14 -1.04747 -0.00000 0.00000 -0.00021 -0.00021 -1.04768 D15 1.04810 -0.00000 0.00000 -0.00021 -0.00021 1.04789 D16 1.00268 -0.00000 0.00000 -0.00031 -0.00031 1.00237 D17 3.09642 -0.00000 0.00000 -0.00028 -0.00028 3.09614 D18 -1.09120 -0.00000 0.00000 -0.00028 -0.00028 -1.09148 D19 -1.00168 0.00000 0.00000 -0.00022 -0.00022 -1.00190 D20 1.09206 0.00000 0.00000 -0.00019 -0.00019 1.09187 D21 -3.09555 0.00000 0.00000 -0.00019 -0.00019 -3.09574 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-2.356886D-08 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) 1.433 -DE/DX = 0.0 ! ! R5 R(5,6) 1.4364 -DE/DX = 0.0 ! ! R6 R(5,13) 1.0043 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5275 -DE/DX = 0.0 ! ! R8 R(6,11) 1.107 -DE/DX = 0.0 ! ! R9 R(6,12) 1.107 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0967 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3696 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.6362 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3673 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.6285 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7044 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.0984 -DE/DX = 0.0 ! ! A8 A(1,5,13) 119.7624 -DE/DX = 0.0 ! ! A9 A(6,5,13) 119.1392 -DE/DX = 0.0 ! ! A10 A(5,6,7) 111.2903 -DE/DX = 0.0 ! ! A11 A(5,6,11) 110.8521 -DE/DX = 0.0 ! ! A12 A(5,6,12) 110.8621 -DE/DX = 0.0 ! ! A13 A(7,6,11) 109.0149 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.0157 -DE/DX = 0.0 ! ! A15 A(11,6,12) 105.6253 -DE/DX = 0.0 ! ! A16 A(6,7,8) 110.9091 -DE/DX = 0.0 ! ! A17 A(6,7,9) 110.8088 -DE/DX = 0.0 ! ! A18 A(6,7,10) 110.8108 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.0187 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0238 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.1537 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.4242 -DE/DX = 0.0 ! ! D2 D(2,1,5,13) 119.5799 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 60.5192 -DE/DX = 0.0 ! ! D4 D(3,1,5,13) -119.4767 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 180.0436 -DE/DX = 0.0 ! ! D6 D(4,1,5,13) 0.0477 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) -179.9371 -DE/DX = 0.0 ! ! D8 D(1,5,6,11) -58.4289 -DE/DX = 0.0 ! ! D9 D(1,5,6,12) 58.5467 -DE/DX = 0.0 ! ! D10 D(13,5,6,7) 0.0588 -DE/DX = 0.0 ! ! D11 D(13,5,6,11) 121.567 -DE/DX = 0.0 ! ! D12 D(13,5,6,12) -121.4574 -DE/DX = 0.0 ! ! D13 D(5,6,7,8) -179.978 -DE/DX = 0.0 ! ! D14 D(5,6,7,9) -60.0156 -DE/DX = 0.0 ! ! D15 D(5,6,7,10) 60.0518 -DE/DX = 0.0 ! ! D16 D(11,6,7,8) 57.4491 -DE/DX = 0.0 ! ! D17 D(11,6,7,9) 177.4115 -DE/DX = 0.0 ! ! D18 D(11,6,7,10) -62.5211 -DE/DX = 0.0 ! ! D19 D(12,6,7,8) -57.392 -DE/DX = 0.0 ! ! D20 D(12,6,7,9) 62.5705 -DE/DX = 0.0 ! ! D21 D(12,6,7,10) -177.3622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079365 0.026006 -0.035612 2 1 0 0.992617 -0.227044 0.058671 3 1 0 -0.134841 0.992446 -0.569514 4 1 0 -0.466956 0.188400 0.975227 5 7 0 -0.834729 -1.005574 -0.682778 6 6 0 -0.530459 -1.416994 -2.024914 7 6 0 -1.471968 -2.525407 -2.492166 8 1 0 -1.234406 -2.834374 -3.515172 9 1 0 -1.388988 -3.406125 -1.843864 10 1 0 -2.514278 -2.184701 -2.473975 11 1 0 -0.603574 -0.562689 -2.725075 12 1 0 0.514158 -1.775551 -2.100084 13 1 0 -1.590449 -1.451357 -0.194078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105472 0.000000 3 H 1.105502 1.775650 0.000000 4 H 1.094712 1.772857 1.772855 0.000000 5 N 1.433023 2.120153 2.120084 2.076009 0.000000 6 C 2.498611 2.842018 2.842553 3.403259 1.436376 7 C 3.805746 4.226514 4.226084 4.516372 2.447416 8 H 4.650078 4.952792 4.952827 5.467159 3.395100 9 H 4.094436 4.404343 4.748081 4.660260 2.723594 10 H 4.094098 4.748161 4.402608 4.660487 2.723896 11 H 2.802600 3.226410 2.699000 3.778232 2.102512 12 H 2.803555 2.699448 3.228878 3.778522 2.102645 13 H 2.119218 2.869678 2.869132 2.306147 1.004322 6 7 8 9 10 6 C 0.000000 7 C 1.527528 0.000000 8 H 2.173793 1.094732 0.000000 9 H 2.174049 1.096743 1.773151 0.000000 10 H 2.174067 1.096733 1.773201 1.776287 0.000000 11 H 1.106981 2.158846 2.486514 3.078723 2.518882 12 H 1.106995 2.158867 2.486172 2.519203 3.078737 13 H 2.115826 2.539454 3.615130 2.565833 2.566941 11 12 13 11 H 0.000000 12 H 1.763795 0.000000 13 H 2.858251 2.857854 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901359 -0.040888 -0.000302 2 1 0 2.150235 -0.651977 0.886659 3 1 0 2.149903 -0.649653 -0.888990 4 1 0 2.571551 0.824697 0.000685 5 7 0 0.538820 0.403008 0.000432 6 6 0 -0.547580 -0.536624 0.000342 7 6 0 -1.898142 0.177044 -0.000349 8 1 0 -2.721358 -0.544589 -0.000021 9 1 0 -2.003555 0.812353 0.887410 10 1 0 -2.003232 0.811313 -0.888877 11 1 0 -0.491632 -1.203575 -0.881391 12 1 0 -0.492327 -1.203223 0.882403 13 1 0 0.334856 1.386401 0.000957 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7584381 3.8529789 3.5954764 ********************************************************************** 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 -- -14.29928 -10.20163 -10.19633 -10.17444 -0.88579 Alpha occ. eigenvalues -- -0.74194 -0.65185 -0.60179 -0.46906 -0.45100 Alpha occ. eigenvalues -- -0.44980 -0.40046 -0.38148 -0.35602 -0.34938 Alpha occ. eigenvalues -- -0.34253 -0.18680 Alpha virt. eigenvalues -- 0.09723 0.11514 0.12397 0.15831 0.15897 Alpha virt. eigenvalues -- 0.17977 0.19011 0.19052 0.20460 0.23531 Alpha virt. eigenvalues -- 0.26373 0.28345 0.49719 0.52243 0.55965 Alpha virt. eigenvalues -- 0.57888 0.59889 0.60741 0.64853 0.70406 Alpha virt. eigenvalues -- 0.77365 0.81671 0.83367 0.86896 0.88853 Alpha virt. eigenvalues -- 0.88888 0.89843 0.92541 0.93479 0.94525 Alpha virt. eigenvalues -- 0.96760 0.98618 1.00595 1.08828 1.28359 Alpha virt. eigenvalues -- 1.36698 1.43011 1.47922 1.58646 1.65137 Alpha virt. eigenvalues -- 1.89065 1.92007 1.92281 1.98343 2.08108 Alpha virt. eigenvalues -- 2.08120 2.10751 2.15845 2.18795 2.24021 Alpha virt. eigenvalues -- 2.31475 2.34569 2.48600 2.51043 2.61176 Alpha virt. eigenvalues -- 2.78132 2.84217 3.88939 4.18727 4.26587 Alpha virt. eigenvalues -- 4.44821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876252 0.375674 0.375685 0.376421 0.348100 -0.045250 2 H 0.375674 0.642116 -0.063043 -0.031366 -0.058326 -0.003172 3 H 0.375685 -0.063043 0.642228 -0.031402 -0.058393 -0.003167 4 H 0.376421 -0.031366 -0.031402 0.576849 -0.027891 0.004475 5 N 0.348100 -0.058326 -0.058393 -0.027891 6.843948 0.359436 6 C -0.045250 -0.003172 -0.003167 0.004475 0.359436 4.760315 7 C 0.004296 0.000084 0.000084 -0.000256 -0.045625 0.379147 8 H -0.000153 0.000003 0.000003 0.000003 0.003482 -0.026602 9 H 0.000069 -0.000069 0.000030 0.000002 -0.000289 -0.033674 10 H 0.000069 0.000030 -0.000069 0.000002 -0.000263 -0.033676 11 H -0.001838 -0.002943 0.010068 -0.000053 -0.064403 0.373117 12 H -0.001843 0.010061 -0.002933 -0.000052 -0.064389 0.373096 13 H -0.037525 0.003295 0.003292 -0.006035 0.338260 -0.042956 7 8 9 10 11 12 1 C 0.004296 -0.000153 0.000069 0.000069 -0.001838 -0.001843 2 H 0.000084 0.000003 -0.000069 0.000030 -0.002943 0.010061 3 H 0.000084 0.000003 0.000030 -0.000069 0.010068 -0.002933 4 H -0.000256 0.000003 0.000002 0.000002 -0.000053 -0.000052 5 N -0.045625 0.003482 -0.000289 -0.000263 -0.064403 -0.064389 6 C 0.379147 -0.026602 -0.033674 -0.033676 0.373117 0.373096 7 C 5.086239 0.372607 0.373027 0.373030 -0.033900 -0.033951 8 H 0.372607 0.562553 -0.028652 -0.028633 -0.001904 -0.001890 9 H 0.373027 -0.028652 0.578996 -0.036721 0.006349 -0.008565 10 H 0.373030 -0.028633 -0.036721 0.578934 -0.008572 0.006349 11 H -0.033900 -0.001904 0.006349 -0.008572 0.676175 -0.071699 12 H -0.033951 -0.001890 -0.008565 0.006349 -0.071699 0.676253 13 H -0.003658 0.000001 0.002518 0.002503 0.003764 0.003756 13 1 C -0.037525 2 H 0.003295 3 H 0.003292 4 H -0.006035 5 N 0.338260 6 C -0.042956 7 C -0.003658 8 H 0.000001 9 H 0.002518 10 H 0.002503 11 H 0.003764 12 H 0.003756 13 H 0.426362 Mulliken charges: 1 1 C -0.269957 2 H 0.127656 3 H 0.127616 4 H 0.139301 5 N -0.573649 6 C -0.061090 7 C -0.471125 8 H 0.149184 9 H 0.146979 10 H 0.147016 11 H 0.115838 12 H 0.115808 13 H 0.306423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124616 5 N -0.267226 6 C 0.170556 7 C -0.027946 Electronic spatial extent (au): = 398.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1526 Y= 0.5551 Z= 0.0002 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4444 YY= -25.6414 ZZ= -28.4344 XY= 0.5866 XZ= 0.0003 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3957 YY= 1.1987 ZZ= -1.5944 XY= 0.5866 XZ= 0.0003 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6388 YYY= 5.5402 ZZZ= -0.0024 XYY= 0.9964 XXY= 0.8021 XXZ= 0.0031 XZZ= -0.5472 YZZ= 0.0850 YYZ= 0.0044 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.8255 YYYY= -73.2080 ZZZZ= -50.0585 XXXY= 8.2765 XXXZ= 0.0060 YYYX= 3.5014 YYYZ= 0.0066 ZZZX= 0.0007 ZZZY= -0.0000 XXYY= -80.2498 XXZZ= -78.6795 YYZZ= -20.8725 XXYZ= 0.0006 YYXZ= 0.0035 ZZXY= -1.5691 N-N= 1.327897544041D+02 E-N=-6.694919130631D+02 KE= 1.727076553858D+02 B after Tr= 0.062349 -0.131051 0.122249 Rot= 0.992021 -0.062792 -0.078126 -0.076471 Ang= -14.49 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=1.10547243 B2=1.10550224 B3=1.0947124 B4=1.43302325 B5=1.43637567 B6=1.5275279 B7=1.09473225 B8=1.09674281 B9=1.09673254 B10=1.10698144 B11=1.1069954 B12=1.00432204 A1=106.85576453 A2=107.36960644 A3=112.63621943 A4=121.09842265 A5=111.29031748 A6=110.90907771 A7=110.80876379 A8=110.81079522 A9=110.8520945 A10=110.86206957 A11=119.13916467 D1=-114.93377927 D2=124.18895262 D3=-60.42420052 D4=-179.93713996 D5=-179.97800374 D6=-60.01555747 D7=60.05179377 D8=-58.42888384 D9=58.54665322 D10=0.05876304 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C3H9N ethylmethylamine TS\\0,1\C,-0.0793651047,0.0260059444,-0.0 356122335\H,0.9926170875,-0.2270437936,0.0586708543\H,-0.1348413865,0. 9924461282,-0.5695138686\H,-0.4669556496,0.1884001055,0.9752274918\N,- 0.8347291647,-1.0055738381,-0.6827783096\C,-0.5304592162,-1.4169940391 ,-2.024914026\C,-1.4719679861,-2.5254067635,-2.4921655176\H,-1.2344055 238,-2.8343735961,-3.5151720046\H,-1.3889876332,-3.4061245607,-1.84386 37172\H,-2.5142783297,-2.18470084,-2.4739750997\H,-0.603573752,-0.5626 89055,-2.7250748337\H,0.514157954,-1.7755512065,-2.1000841409\H,-1.590 448897,-1.4513567195,-0.194077928\\Version=ES64L-G16RevC.01\State=1-A\ HF=-174.4706681\RMSD=5.439e-09\RMSF=1.237e-05\Dipole=-0.1726726,-0.108 6072,0.0984352\Quadrupole=-0.2075278,-0.5252091,0.7327369,0.5330296,-0 .7174826,0.3260894\PG=C01 [X(C3H9N1)]\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 19 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 19 minutes 1.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:57:52 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-13362/417773/Gau-28824.chk" ------------------------- C3H9N ethylmethylamine TS ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0793651047,0.0260059444,-0.0356122335 H,0,0.9926170875,-0.2270437936,0.0586708543 H,0,-0.1348413865,0.9924461282,-0.5695138686 H,0,-0.4669556496,0.1884001055,0.9752274918 N,0,-0.8347291647,-1.0055738381,-0.6827783096 C,0,-0.5304592162,-1.4169940391,-2.024914026 C,0,-1.4719679861,-2.5254067635,-2.4921655176 H,0,-1.2344055238,-2.8343735961,-3.5151720046 H,0,-1.3889876332,-3.4061245607,-1.8438637172 H,0,-2.5142783297,-2.18470084,-2.4739750997 H,0,-0.603573752,-0.562689055,-2.7250748337 H,0,0.514157954,-1.7755512065,-2.1000841409 H,0,-1.590448897,-1.4513567195,-0.194077928 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) 1.433 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) 1.5275 calculate D2E/DX2 analytically ! ! R8 R(6,11) 1.107 calculate D2E/DX2 analytically ! ! R9 R(6,12) 1.107 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.8558 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3696 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.6362 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.3673 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.6285 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7044 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.0984 calculate D2E/DX2 analytically ! ! A8 A(1,5,13) 119.7624 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 119.1392 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 111.2903 calculate D2E/DX2 analytically ! ! A11 A(5,6,11) 110.8521 calculate D2E/DX2 analytically ! ! A12 A(5,6,12) 110.8621 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 109.0149 calculate D2E/DX2 analytically ! ! A14 A(7,6,12) 109.0157 calculate D2E/DX2 analytically ! ! A15 A(11,6,12) 105.6253 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 110.9091 calculate D2E/DX2 analytically ! ! A17 A(6,7,9) 110.8088 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 110.8108 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 108.0187 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 108.0238 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 108.1537 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.4242 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,13) 119.5799 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 60.5192 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,13) -119.4767 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -179.9564 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,13) 0.0477 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) -179.9371 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,11) -58.4289 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,12) 58.5467 calculate D2E/DX2 analytically ! ! D10 D(13,5,6,7) 0.0588 calculate D2E/DX2 analytically ! ! D11 D(13,5,6,11) 121.567 calculate D2E/DX2 analytically ! ! D12 D(13,5,6,12) -121.4574 calculate D2E/DX2 analytically ! ! D13 D(5,6,7,8) -179.978 calculate D2E/DX2 analytically ! ! D14 D(5,6,7,9) -60.0156 calculate D2E/DX2 analytically ! ! D15 D(5,6,7,10) 60.0518 calculate D2E/DX2 analytically ! ! D16 D(11,6,7,8) 57.4491 calculate D2E/DX2 analytically ! ! D17 D(11,6,7,9) 177.4115 calculate D2E/DX2 analytically ! ! D18 D(11,6,7,10) -62.5211 calculate D2E/DX2 analytically ! ! D19 D(12,6,7,8) -57.392 calculate D2E/DX2 analytically ! ! D20 D(12,6,7,9) 62.5705 calculate D2E/DX2 analytically ! ! D21 D(12,6,7,10) -177.3622 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 -0.079365 0.026006 -0.035612 2 1 0 0.992617 -0.227044 0.058671 3 1 0 -0.134841 0.992446 -0.569514 4 1 0 -0.466956 0.188400 0.975227 5 7 0 -0.834729 -1.005574 -0.682778 6 6 0 -0.530459 -1.416994 -2.024914 7 6 0 -1.471968 -2.525407 -2.492166 8 1 0 -1.234406 -2.834374 -3.515172 9 1 0 -1.388988 -3.406125 -1.843864 10 1 0 -2.514278 -2.184701 -2.473975 11 1 0 -0.603574 -0.562689 -2.725075 12 1 0 0.514158 -1.775551 -2.100084 13 1 0 -1.590449 -1.451357 -0.194078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105472 0.000000 3 H 1.105502 1.775650 0.000000 4 H 1.094712 1.772857 1.772855 0.000000 5 N 1.433023 2.120153 2.120084 2.076009 0.000000 6 C 2.498611 2.842018 2.842553 3.403259 1.436376 7 C 3.805746 4.226514 4.226084 4.516372 2.447416 8 H 4.650078 4.952792 4.952827 5.467159 3.395100 9 H 4.094436 4.404343 4.748081 4.660260 2.723594 10 H 4.094098 4.748161 4.402608 4.660487 2.723896 11 H 2.802600 3.226410 2.699000 3.778232 2.102512 12 H 2.803555 2.699448 3.228878 3.778522 2.102645 13 H 2.119218 2.869678 2.869132 2.306147 1.004322 6 7 8 9 10 6 C 0.000000 7 C 1.527528 0.000000 8 H 2.173793 1.094732 0.000000 9 H 2.174049 1.096743 1.773151 0.000000 10 H 2.174067 1.096733 1.773201 1.776287 0.000000 11 H 1.106981 2.158846 2.486514 3.078723 2.518882 12 H 1.106995 2.158867 2.486172 2.519203 3.078737 13 H 2.115826 2.539454 3.615130 2.565833 2.566941 11 12 13 11 H 0.000000 12 H 1.763795 0.000000 13 H 2.858251 2.857854 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901359 -0.040888 -0.000302 2 1 0 2.150235 -0.651977 0.886659 3 1 0 2.149903 -0.649653 -0.888990 4 1 0 2.571551 0.824697 0.000685 5 7 0 0.538820 0.403008 0.000432 6 6 0 -0.547580 -0.536624 0.000342 7 6 0 -1.898142 0.177044 -0.000349 8 1 0 -2.721358 -0.544589 -0.000021 9 1 0 -2.003555 0.812353 0.887410 10 1 0 -2.003232 0.811313 -0.888877 11 1 0 -0.491632 -1.203575 -0.881391 12 1 0 -0.492327 -1.203223 0.882403 13 1 0 0.334856 1.386401 0.000957 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7584381 3.8529789 3.5954764 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 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 132.7897544041 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/417773/Gau-28824.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5651140. 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) = -174.470668070 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 canonical form, NReq=5660733. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.47D-15 2.38D-09 XBig12= 2.36D+01 1.99D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.47D-15 2.38D-09 XBig12= 5.28D-01 2.42D-01. 39 vectors produced by pass 2 Test12= 2.47D-15 2.38D-09 XBig12= 2.20D-03 1.32D-02. 39 vectors produced by pass 3 Test12= 2.47D-15 2.38D-09 XBig12= 1.69D-06 2.68D-04. 39 vectors produced by pass 4 Test12= 2.47D-15 2.38D-09 XBig12= 7.98D-10 6.31D-06. 11 vectors produced by pass 5 Test12= 2.47D-15 2.38D-09 XBig12= 3.16D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 2.47D-15 2.38D-09 XBig12= 1.10D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 42 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 -- -14.29928 -10.20163 -10.19633 -10.17444 -0.88579 Alpha occ. eigenvalues -- -0.74194 -0.65185 -0.60179 -0.46906 -0.45100 Alpha occ. eigenvalues -- -0.44980 -0.40046 -0.38148 -0.35602 -0.34938 Alpha occ. eigenvalues -- -0.34253 -0.18680 Alpha virt. eigenvalues -- 0.09723 0.11514 0.12397 0.15831 0.15897 Alpha virt. eigenvalues -- 0.17977 0.19011 0.19052 0.20460 0.23531 Alpha virt. eigenvalues -- 0.26373 0.28345 0.49719 0.52243 0.55965 Alpha virt. eigenvalues -- 0.57888 0.59889 0.60741 0.64853 0.70406 Alpha virt. eigenvalues -- 0.77365 0.81671 0.83367 0.86896 0.88853 Alpha virt. eigenvalues -- 0.88888 0.89843 0.92541 0.93479 0.94525 Alpha virt. eigenvalues -- 0.96760 0.98618 1.00595 1.08828 1.28359 Alpha virt. eigenvalues -- 1.36698 1.43011 1.47922 1.58646 1.65137 Alpha virt. eigenvalues -- 1.89065 1.92007 1.92281 1.98343 2.08108 Alpha virt. eigenvalues -- 2.08120 2.10751 2.15845 2.18795 2.24021 Alpha virt. eigenvalues -- 2.31475 2.34569 2.48600 2.51043 2.61176 Alpha virt. eigenvalues -- 2.78132 2.84217 3.88939 4.18727 4.26587 Alpha virt. eigenvalues -- 4.44821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876252 0.375674 0.375685 0.376421 0.348100 -0.045250 2 H 0.375674 0.642116 -0.063043 -0.031366 -0.058326 -0.003172 3 H 0.375685 -0.063043 0.642228 -0.031402 -0.058393 -0.003167 4 H 0.376421 -0.031366 -0.031402 0.576849 -0.027891 0.004475 5 N 0.348100 -0.058326 -0.058393 -0.027891 6.843948 0.359436 6 C -0.045250 -0.003172 -0.003167 0.004475 0.359436 4.760315 7 C 0.004296 0.000084 0.000084 -0.000256 -0.045625 0.379147 8 H -0.000153 0.000003 0.000003 0.000003 0.003482 -0.026602 9 H 0.000069 -0.000069 0.000030 0.000002 -0.000289 -0.033674 10 H 0.000069 0.000030 -0.000069 0.000002 -0.000263 -0.033676 11 H -0.001838 -0.002943 0.010068 -0.000053 -0.064403 0.373117 12 H -0.001843 0.010061 -0.002933 -0.000052 -0.064389 0.373096 13 H -0.037525 0.003295 0.003292 -0.006035 0.338260 -0.042956 7 8 9 10 11 12 1 C 0.004296 -0.000153 0.000069 0.000069 -0.001838 -0.001843 2 H 0.000084 0.000003 -0.000069 0.000030 -0.002943 0.010061 3 H 0.000084 0.000003 0.000030 -0.000069 0.010068 -0.002933 4 H -0.000256 0.000003 0.000002 0.000002 -0.000053 -0.000052 5 N -0.045625 0.003482 -0.000289 -0.000263 -0.064403 -0.064389 6 C 0.379147 -0.026602 -0.033674 -0.033676 0.373117 0.373096 7 C 5.086239 0.372607 0.373027 0.373030 -0.033900 -0.033951 8 H 0.372607 0.562553 -0.028652 -0.028633 -0.001904 -0.001890 9 H 0.373027 -0.028652 0.578996 -0.036721 0.006349 -0.008565 10 H 0.373030 -0.028633 -0.036721 0.578934 -0.008572 0.006349 11 H -0.033900 -0.001904 0.006349 -0.008572 0.676175 -0.071699 12 H -0.033951 -0.001890 -0.008565 0.006349 -0.071699 0.676253 13 H -0.003658 0.000001 0.002518 0.002503 0.003764 0.003756 13 1 C -0.037525 2 H 0.003295 3 H 0.003292 4 H -0.006035 5 N 0.338260 6 C -0.042956 7 C -0.003658 8 H 0.000001 9 H 0.002518 10 H 0.002503 11 H 0.003764 12 H 0.003756 13 H 0.426362 Mulliken charges: 1 1 C -0.269957 2 H 0.127656 3 H 0.127616 4 H 0.139301 5 N -0.573649 6 C -0.061090 7 C -0.471125 8 H 0.149184 9 H 0.146979 10 H 0.147016 11 H 0.115838 12 H 0.115808 13 H 0.306423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124616 5 N -0.267226 6 C 0.170556 7 C -0.027946 APT charges: 1 1 C 0.484848 2 H -0.098168 3 H -0.098330 4 H -0.031222 5 N -0.654286 6 C 0.501629 7 C 0.079551 8 H -0.023043 9 H -0.026577 10 H -0.026558 11 H -0.119047 12 H -0.119224 13 H 0.130428 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.257127 5 N -0.523858 6 C 0.263358 7 C 0.003374 Electronic spatial extent (au): = 398.2604 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1526 Y= 0.5551 Z= 0.0002 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4444 YY= -25.6414 ZZ= -28.4344 XY= 0.5866 XZ= 0.0003 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3957 YY= 1.1987 ZZ= -1.5944 XY= 0.5866 XZ= 0.0003 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6388 YYY= 5.5402 ZZZ= -0.0024 XYY= 0.9964 XXY= 0.8021 XXZ= 0.0031 XZZ= -0.5472 YZZ= 0.0850 YYZ= 0.0044 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.8255 YYYY= -73.2080 ZZZZ= -50.0585 XXXY= 8.2765 XXXZ= 0.0060 YYYX= 3.5014 YYYZ= 0.0066 ZZZX= 0.0007 ZZZY= -0.0000 XXYY= -80.2498 XXZZ= -78.6795 YYZZ= -20.8725 XXYZ= 0.0006 YYXZ= 0.0035 ZZXY= -1.5691 N-N= 1.327897544041D+02 E-N=-6.694919147555D+02 KE= 1.727076559863D+02 Exact polarizability: 47.381 0.167 39.517 -0.004 0.001 35.314 Approx polarizability: 52.814 0.528 53.489 -0.006 0.003 47.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.0295 -8.1279 -2.9248 -0.0005 0.0005 0.0007 Low frequencies --- 4.1793 71.8446 163.5310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6359684 1.2781968 9.7542831 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 -- -647.0295 71.8445 163.5304 Red. masses -- 1.2883 2.3201 1.0643 Frc consts -- 0.3178 0.0071 0.0168 IR Inten -- 76.9034 0.3252 2.1641 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 0.02 0.02 0.06 0.20 -0.16 -0.33 -0.23 -0.40 -0.21 3 1 -0.02 -0.02 0.06 -0.20 0.16 -0.33 0.23 0.40 -0.21 4 1 -0.00 0.00 -0.02 0.00 -0.00 -0.16 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 0.00 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 -0.13 0.13 -0.26 0.06 0.14 -0.09 10 1 0.02 -0.01 -0.01 0.13 -0.13 -0.26 -0.06 -0.14 -0.09 11 1 0.02 -0.01 0.06 0.16 -0.06 0.20 -0.03 -0.07 0.09 12 1 -0.02 0.01 0.06 -0.16 0.06 0.20 0.03 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 -- 266.3862 270.1734 451.3288 Red. masses -- 1.1206 2.2933 2.7444 Frc consts -- 0.0468 0.0986 0.3294 IR Inten -- 0.1679 0.0707 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.05 -0.15 0.00 -0.23 -0.02 0.00 2 1 0.07 0.06 0.04 -0.23 -0.23 -0.00 -0.36 -0.09 -0.00 3 1 -0.06 -0.06 0.04 -0.23 -0.23 0.00 -0.36 -0.09 0.00 4 1 -0.00 0.00 -0.10 0.20 -0.34 -0.00 -0.05 -0.16 0.00 5 7 -0.00 -0.00 0.05 0.06 0.17 0.00 -0.13 0.10 -0.00 6 6 -0.00 -0.00 -0.08 0.07 0.16 -0.00 0.11 -0.09 0.00 7 6 0.00 0.00 0.00 -0.08 -0.13 0.00 0.23 -0.00 0.00 8 1 -0.00 0.00 0.58 0.13 -0.37 0.01 0.05 0.21 -0.00 9 1 0.29 0.37 -0.22 -0.26 -0.16 -0.00 0.41 0.04 -0.00 10 1 -0.29 -0.37 -0.22 -0.27 -0.17 -0.01 0.41 0.04 0.00 11 1 0.00 0.10 -0.16 0.16 0.16 0.00 0.21 -0.07 -0.01 12 1 -0.00 -0.10 -0.16 0.16 0.15 -0.01 0.21 -0.07 0.01 13 1 -0.00 -0.00 0.14 0.18 0.20 0.00 -0.21 0.08 0.00 7 8 9 A A A Frequencies -- 826.2923 890.4380 1043.5308 Red. masses -- 1.0781 1.8354 2.7447 Frc consts -- 0.4337 0.8574 1.7610 IR Inten -- 0.2941 4.4920 12.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.10 -0.01 0.00 -0.16 -0.00 0.00 2 1 -0.03 0.01 0.01 0.06 0.08 0.01 0.02 0.08 0.02 3 1 0.03 -0.01 0.01 0.06 0.08 -0.01 0.02 0.08 -0.02 4 1 0.00 0.00 0.01 -0.35 0.18 0.00 -0.41 0.19 0.00 5 7 -0.00 -0.00 -0.02 -0.02 -0.13 -0.00 0.07 -0.10 -0.00 6 6 -0.00 -0.00 0.06 0.01 0.14 -0.00 0.26 -0.04 0.00 7 6 -0.00 0.00 0.05 0.15 0.03 0.00 -0.18 0.12 -0.00 8 1 -0.00 -0.00 -0.19 0.58 -0.46 0.00 -0.19 0.12 -0.00 9 1 -0.36 0.25 -0.18 -0.22 -0.09 0.03 -0.26 0.13 -0.01 10 1 0.36 -0.25 -0.18 -0.22 -0.09 -0.03 -0.26 0.13 0.01 11 1 -0.30 0.33 -0.22 -0.17 0.11 0.00 0.44 -0.05 0.01 12 1 0.30 -0.33 -0.22 -0.17 0.11 -0.00 0.44 -0.05 -0.01 13 1 0.00 0.00 -0.03 0.03 -0.12 -0.00 0.09 -0.11 -0.00 10 11 12 A A A Frequencies -- 1077.8964 1163.4426 1210.6508 Red. masses -- 1.4009 1.2799 1.4698 Frc consts -- 0.9590 1.0207 1.2693 IR Inten -- 1.9118 0.2094 2.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.00 0.00 -0.11 0.00 -0.00 0.08 2 1 -0.25 -0.11 -0.04 -0.47 0.25 0.18 0.32 -0.18 -0.14 3 1 -0.25 -0.11 0.04 0.47 -0.25 0.18 -0.32 0.18 -0.14 4 1 0.44 -0.24 -0.00 -0.00 -0.00 0.22 -0.00 0.00 -0.15 5 7 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.07 6 6 0.05 -0.10 0.00 -0.00 -0.00 0.09 0.00 0.00 0.14 7 6 -0.00 0.12 -0.00 0.00 -0.00 -0.06 0.00 0.00 -0.09 8 1 0.30 -0.24 0.00 0.00 -0.00 0.11 0.00 -0.00 0.17 9 1 -0.34 0.00 0.04 0.14 -0.12 0.05 0.24 -0.19 0.08 10 1 -0.34 0.00 -0.04 -0.14 0.12 0.05 -0.24 0.19 0.08 11 1 -0.09 -0.12 -0.00 0.15 0.27 -0.10 0.07 0.39 -0.15 12 1 -0.09 -0.12 0.00 -0.15 -0.27 -0.10 -0.07 -0.39 -0.15 13 1 -0.34 -0.07 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.19 13 14 15 A A A Frequencies -- 1240.2657 1268.5416 1300.4630 Red. masses -- 2.5729 2.5808 1.1031 Frc consts -- 2.3319 2.4469 1.0992 IR Inten -- 29.9788 46.0755 0.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.19 0.00 0.11 0.05 -0.00 0.00 -0.00 -0.01 2 1 -0.46 -0.07 -0.07 -0.20 -0.13 -0.05 -0.03 0.02 0.02 3 1 -0.47 -0.07 0.07 -0.20 -0.13 0.05 0.03 -0.02 0.02 4 1 0.29 -0.16 -0.00 0.29 -0.11 0.00 -0.00 0.00 0.01 5 7 0.23 -0.11 -0.00 -0.14 -0.16 0.00 -0.00 0.00 0.03 6 6 -0.06 0.03 0.00 0.13 0.22 -0.00 0.00 0.00 0.02 7 6 -0.01 -0.07 -0.00 -0.05 -0.08 0.00 0.00 -0.00 -0.08 8 1 -0.14 0.09 0.00 -0.25 0.17 -0.00 -0.00 0.00 0.10 9 1 0.16 -0.01 -0.03 0.22 0.08 -0.07 0.18 -0.16 0.05 10 1 0.16 -0.00 0.03 0.22 0.08 0.07 -0.18 0.16 0.05 11 1 -0.24 0.02 0.00 0.08 0.16 0.02 -0.64 -0.11 0.05 12 1 -0.23 0.01 -0.00 0.08 0.16 -0.02 0.64 0.11 0.05 13 1 0.34 -0.09 -0.00 -0.56 -0.26 0.00 -0.00 -0.00 0.09 16 17 18 A A A Frequencies -- 1394.6048 1437.8540 1492.2556 Red. masses -- 1.2957 1.2945 1.1742 Frc consts -- 1.4848 1.5768 1.5405 IR Inten -- 5.0953 7.3463 5.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.00 -0.02 -0.00 -0.12 0.01 -0.00 2 1 -0.01 -0.08 -0.07 -0.01 0.04 0.04 0.48 0.15 -0.06 3 1 -0.01 -0.08 0.07 -0.01 0.04 -0.04 0.47 0.15 0.06 4 1 0.18 -0.08 0.00 -0.08 0.04 -0.00 0.50 -0.45 0.00 5 7 -0.05 -0.06 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 6 6 -0.12 0.01 -0.00 0.06 -0.02 0.00 0.02 0.00 0.00 7 6 -0.02 0.06 -0.00 -0.14 0.05 -0.00 -0.01 -0.01 -0.00 8 1 0.23 -0.22 0.00 0.31 -0.44 0.00 -0.00 -0.01 0.00 9 1 0.13 -0.08 0.10 0.51 -0.09 0.16 0.03 0.03 -0.02 10 1 0.13 -0.08 -0.10 0.51 -0.09 -0.16 0.03 0.03 0.02 11 1 0.56 0.00 0.04 -0.19 -0.01 -0.03 -0.04 0.08 -0.05 12 1 0.56 0.00 -0.04 -0.19 -0.01 0.03 -0.04 0.08 0.05 13 1 0.33 0.02 -0.00 -0.11 -0.00 0.00 -0.08 -0.03 -0.00 19 20 21 A A A Frequencies -- 1498.7595 1499.7554 1520.6543 Red. masses -- 1.4123 1.0428 1.0412 Frc consts -- 1.8692 1.3819 1.4185 IR Inten -- 50.2341 3.3499 5.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.00 0.00 -0.00 -0.06 0.00 0.00 0.00 2 1 -0.01 -0.06 -0.06 0.40 0.27 0.05 0.01 0.00 -0.00 3 1 -0.02 -0.07 0.07 -0.41 -0.27 0.05 -0.01 -0.00 -0.00 4 1 0.11 -0.02 0.01 -0.00 0.00 0.72 -0.00 0.00 0.01 5 7 -0.14 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 6 6 0.11 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 8 1 0.01 -0.04 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.71 9 1 0.00 0.13 -0.10 0.01 0.00 -0.00 -0.45 -0.19 0.05 10 1 0.00 0.13 0.10 -0.01 -0.01 -0.00 0.45 0.19 0.05 11 1 -0.24 -0.01 -0.05 -0.00 -0.00 -0.00 0.02 -0.03 0.00 12 1 -0.24 -0.01 0.05 0.01 0.00 -0.01 -0.02 0.03 0.00 13 1 0.85 0.19 -0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1536.5609 1560.8631 1580.2349 Red. masses -- 1.0547 1.0601 1.0815 Frc consts -- 1.4671 1.5217 1.5912 IR Inten -- 2.1923 25.4169 1.2472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.01 -0.04 -0.00 0.02 -0.02 -0.00 2 1 -0.02 0.08 0.06 -0.16 0.45 0.35 -0.15 0.22 0.20 3 1 -0.02 0.08 -0.06 -0.16 0.45 -0.35 -0.15 0.22 -0.20 4 1 -0.00 -0.01 -0.00 0.18 -0.15 -0.00 0.04 -0.03 -0.00 5 7 0.02 0.01 -0.00 -0.02 -0.02 -0.00 0.00 -0.02 -0.00 6 6 -0.03 0.00 0.00 0.01 0.04 -0.00 -0.01 -0.07 0.00 7 6 -0.02 -0.05 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 8 1 0.21 -0.27 -0.00 -0.06 0.08 0.00 0.04 -0.05 0.00 9 1 0.05 0.50 -0.36 -0.01 -0.12 0.09 -0.01 0.09 -0.07 10 1 0.05 0.50 0.36 -0.01 -0.12 -0.09 -0.01 0.09 0.07 11 1 0.07 -0.16 0.12 0.01 -0.22 0.18 0.07 0.48 -0.37 12 1 0.07 -0.16 -0.12 0.01 -0.22 -0.18 0.07 0.48 0.37 13 1 -0.09 -0.01 0.00 0.15 0.01 -0.00 0.01 -0.02 -0.00 25 26 27 A A A Frequencies -- 2934.4732 2936.1807 2957.8659 Red. masses -- 1.0536 1.1050 1.0434 Frc consts -- 5.3453 5.6129 5.3785 IR Inten -- 73.7189 109.1917 129.5096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.00 2 1 -0.04 0.12 -0.19 0.02 -0.04 0.06 -0.13 0.34 -0.53 3 1 -0.04 0.13 0.20 -0.02 0.03 0.04 -0.14 0.35 0.54 4 1 -0.04 -0.06 -0.00 0.00 0.00 0.00 -0.11 -0.15 -0.00 5 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.06 -0.00 0.00 -0.00 -0.09 0.00 -0.02 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 8 1 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 9 1 -0.00 0.00 0.01 0.00 -0.03 -0.05 -0.00 -0.00 -0.00 10 1 -0.00 0.01 -0.01 -0.00 0.03 -0.04 -0.00 -0.00 0.00 11 1 0.03 -0.35 -0.52 -0.05 0.44 0.58 -0.01 0.14 0.19 12 1 0.04 -0.39 0.57 0.04 -0.40 0.52 -0.01 0.14 -0.19 13 1 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 28 29 30 A A A Frequencies -- 2970.4286 3046.1811 3108.6814 Red. masses -- 1.1035 1.0361 1.1029 Frc consts -- 5.7366 5.6646 6.2796 IR Inten -- 84.1917 25.3188 42.9950 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 0.14 -0.40 0.57 0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.14 0.39 0.55 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 0.04 -0.03 -0.00 -0.00 -0.00 -0.09 8 1 0.00 0.00 -0.00 -0.33 -0.31 0.00 0.00 0.00 -0.02 9 1 -0.00 0.00 0.00 -0.05 0.36 0.52 -0.06 0.41 0.56 10 1 0.00 -0.00 0.00 -0.05 0.36 -0.52 0.06 -0.41 0.56 11 1 0.01 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.03 0.04 12 1 -0.01 0.03 -0.05 0.00 0.00 -0.00 0.01 -0.03 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 -- 3112.3014 3127.0183 3689.8585 Red. masses -- 1.0919 1.1011 1.0785 Frc consts -- 6.2318 6.3437 8.6515 IR Inten -- 34.7165 32.3318 13.1349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.03 0.05 -0.11 -0.00 0.00 -0.00 -0.01 0.01 -0.01 3 1 -0.03 0.05 0.11 -0.00 0.00 0.00 -0.01 0.01 0.01 4 1 0.59 0.78 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.07 -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 -0.05 -0.08 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.67 0.59 -0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 0.01 -0.04 0.17 0.26 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.01 -0.04 0.17 -0.26 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 0.01 0.01 12 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.01 -0.01 13 1 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.20 0.98 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 -- 67.445686 468.401527 501.947723 X 0.999975 -0.007047 -0.000008 Y 0.007047 0.999975 0.000021 Z 0.000008 -0.000021 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28420 0.18491 0.17256 Rotational constants (GHZ): 26.75844 3.85298 3.59548 1 imaginary frequencies ignored. Zero-point vibrational energy 314912.8 (Joules/Mol) 75.26598 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.37 235.28 383.27 388.72 649.36 (Kelvin) 1188.85 1281.14 1501.41 1550.85 1673.93 1741.86 1784.47 1825.15 1871.08 2006.53 2068.75 2147.02 2156.38 2157.81 2187.88 2210.77 2245.73 2273.61 4222.05 4224.51 4255.71 4273.78 4382.78 4472.70 4477.91 4499.08 5308.88 Zero-point correction= 0.119944 (Hartree/Particle) Thermal correction to Energy= 0.125676 Thermal correction to Enthalpy= 0.126620 Thermal correction to Gibbs Free Energy= 0.091551 Sum of electronic and zero-point Energies= -174.350724 Sum of electronic and thermal Energies= -174.344992 Sum of electronic and thermal Enthalpies= -174.344048 Sum of electronic and thermal Free Energies= -174.379117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.863 17.992 73.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.276 Vibrational 77.085 12.030 11.385 Vibration 1 0.598 1.967 4.102 Vibration 2 0.623 1.887 2.509 Vibration 3 0.672 1.735 1.620 Vibration 4 0.674 1.728 1.595 Vibration 5 0.810 1.358 0.792 Q Log10(Q) Ln(Q) Total Bot 0.775481D-42 -42.110429 -96.962846 Total V=0 0.114794D+14 13.059918 30.071572 Vib (Bot) 0.963978D-54 -54.015933 -124.376282 Vib (Bot) 1 0.286995D+01 0.457875 1.054296 Vib (Bot) 2 0.123490D+01 0.091632 0.210990 Vib (Bot) 3 0.726822D+00 -0.138572 -0.319074 Vib (Bot) 4 0.715260D+00 -0.145536 -0.335109 Vib (Bot) 5 0.379550D+00 -0.420731 -0.968768 Vib (V=0) 0.142697D+02 1.154414 2.658136 Vib (V=0) 1 0.341318D+01 0.533159 1.227645 Vib (V=0) 2 0.183228D+01 0.262992 0.605562 Vib (V=0) 3 0.138220D+01 0.140570 0.323674 Vib (V=0) 4 0.137270D+01 0.137574 0.316776 Vib (V=0) 5 0.112774D+01 0.052209 0.120216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.450776D+05 4.653961 10.716141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046613 -0.000000933 -0.000017401 2 1 -0.000000439 -0.000018331 -0.000001281 3 1 0.000007131 0.000000564 0.000002148 4 1 0.000011969 0.000017755 0.000021198 5 7 0.000014626 -0.000017772 -0.000020109 6 6 -0.000010272 0.000005552 0.000016599 7 6 0.000008207 -0.000001748 -0.000006687 8 1 -0.000002242 0.000001087 -0.000000488 9 1 -0.000000018 -0.000000494 -0.000000179 10 1 -0.000000956 -0.000000292 0.000000467 11 1 0.000002886 0.000003704 -0.000008623 12 1 0.000008646 -0.000000360 -0.000004303 13 1 0.000007073 0.000011267 0.000018659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046613 RMS 0.000012364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038513 RMS 0.000010326 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 --- -0.00727 0.00127 0.00195 0.00295 0.04612 Eigenvalues --- 0.04742 0.04948 0.05179 0.06518 0.06532 Eigenvalues --- 0.08456 0.11954 0.12135 0.12643 0.13083 Eigenvalues --- 0.13413 0.14124 0.16426 0.18269 0.18686 Eigenvalues --- 0.24120 0.29959 0.30215 0.30623 0.30627 Eigenvalues --- 0.31506 0.33562 0.33944 0.34308 0.34741 Eigenvalues --- 0.39361 0.40835 0.48499 Eigenvectors required to have negative eigenvalues: D10 D6 D11 D12 D2 1 -0.37538 0.36530 -0.35982 -0.35981 0.35040 D4 D3 D1 D9 D8 1 0.35039 -0.20148 -0.20146 0.18868 0.18866 Angle between quadratic step and forces= 77.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081639 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08904 0.00000 0.00000 0.00004 0.00004 2.08908 R2 2.08910 -0.00000 0.00000 -0.00002 -0.00002 2.08908 R3 2.06871 0.00002 0.00000 0.00005 0.00005 2.06876 R4 2.70802 -0.00001 0.00000 -0.00003 -0.00003 2.70799 R5 2.71436 0.00000 0.00000 -0.00003 -0.00003 2.71433 R6 1.89789 -0.00000 0.00000 -0.00000 -0.00000 1.89789 R7 2.88661 -0.00000 0.00000 -0.00001 -0.00001 2.88660 R8 2.09189 0.00001 0.00000 0.00005 0.00005 2.09194 R9 2.09192 0.00001 0.00000 0.00002 0.00002 2.09194 R10 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 R11 2.07254 0.00000 0.00000 -0.00001 -0.00001 2.07254 R12 2.07252 0.00000 0.00000 0.00001 0.00001 2.07254 A1 1.86498 0.00001 0.00000 -0.00001 -0.00001 1.86497 A2 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A3 1.96587 -0.00004 0.00000 -0.00014 -0.00014 1.96573 A4 1.87391 -0.00001 0.00000 -0.00003 -0.00003 1.87388 A5 1.96574 0.00001 0.00000 -0.00001 -0.00001 1.96573 A6 1.91470 0.00004 0.00000 0.00026 0.00026 1.91496 A7 2.11357 -0.00002 0.00000 -0.00016 -0.00016 2.11340 A8 2.09025 -0.00001 0.00000 -0.00008 -0.00008 2.09017 A9 2.07937 0.00003 0.00000 0.00024 0.00024 2.07961 A10 1.94238 0.00001 0.00000 0.00011 0.00011 1.94249 A11 1.93473 -0.00000 0.00000 0.00008 0.00008 1.93482 A12 1.93491 -0.00000 0.00000 -0.00009 -0.00009 1.93482 A13 1.90267 -0.00000 0.00000 -0.00001 -0.00001 1.90266 A14 1.90268 -0.00001 0.00000 -0.00003 -0.00003 1.90266 A15 1.84351 -0.00000 0.00000 -0.00007 -0.00007 1.84344 A16 1.93573 0.00000 0.00000 -0.00001 -0.00001 1.93572 A17 1.93398 0.00000 0.00000 0.00003 0.00003 1.93401 A18 1.93401 0.00000 0.00000 -0.00001 -0.00001 1.93401 A19 1.88528 -0.00000 0.00000 0.00004 0.00004 1.88532 A20 1.88537 -0.00000 0.00000 -0.00005 -0.00005 1.88532 A21 1.88764 -0.00000 0.00000 -0.00001 -0.00001 1.88763 D1 -1.05460 -0.00000 0.00000 -0.00077 -0.00077 -1.05537 D2 2.08706 -0.00000 0.00000 -0.00084 -0.00084 2.08622 D3 1.05626 -0.00001 0.00000 -0.00089 -0.00089 1.05537 D4 -2.08526 -0.00001 0.00000 -0.00096 -0.00096 -2.08622 D5 -3.14083 0.00001 0.00000 -0.00076 -0.00076 -3.14159 D6 0.00083 0.00000 0.00000 -0.00083 -0.00083 0.00000 D7 -3.14050 -0.00000 0.00000 -0.00110 -0.00110 3.14159 D8 -1.01978 0.00000 0.00000 -0.00098 -0.00098 -1.02076 D9 1.02183 -0.00000 0.00000 -0.00107 -0.00107 1.02076 D10 0.00103 -0.00000 0.00000 -0.00103 -0.00103 -0.00000 D11 2.12174 0.00000 0.00000 -0.00091 -0.00091 2.12083 D12 -2.11983 -0.00000 0.00000 -0.00100 -0.00100 -2.12083 D13 -3.14121 -0.00000 0.00000 -0.00038 -0.00038 -3.14159 D14 -1.04747 -0.00000 0.00000 -0.00032 -0.00032 -1.04779 D15 1.04810 -0.00000 0.00000 -0.00031 -0.00031 1.04779 D16 1.00268 -0.00000 0.00000 -0.00055 -0.00055 1.00213 D17 3.09642 -0.00000 0.00000 -0.00048 -0.00048 3.09593 D18 -1.09120 -0.00000 0.00000 -0.00048 -0.00048 -1.09168 D19 -1.00168 0.00000 0.00000 -0.00045 -0.00045 -1.00213 D20 1.09206 0.00000 0.00000 -0.00038 -0.00038 1.09168 D21 -3.09555 0.00000 0.00000 -0.00038 -0.00038 -3.09593 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002649 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-2.898857D-08 ---------------------------- ! Non-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) 1.433 -DE/DX = 0.0 ! ! R5 R(5,6) 1.4364 -DE/DX = 0.0 ! ! R6 R(5,13) 1.0043 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5275 -DE/DX = 0.0 ! ! R8 R(6,11) 1.107 -DE/DX = 0.0 ! ! R9 R(6,12) 1.107 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0967 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.8551 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3654 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.6282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3654 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.6282 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7192 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.0891 -DE/DX = 0.0 ! ! A8 A(1,5,13) 119.7581 -DE/DX = 0.0 ! ! A9 A(6,5,13) 119.1528 -DE/DX = 0.0 ! ! A10 A(5,6,7) 111.2965 -DE/DX = 0.0 ! ! A11 A(5,6,11) 110.8568 -DE/DX = 0.0 ! ! A12 A(5,6,12) 110.8568 -DE/DX = 0.0 ! ! A13 A(7,6,11) 109.0142 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.0142 -DE/DX = 0.0 ! ! A15 A(11,6,12) 105.6215 -DE/DX = 0.0 ! ! A16 A(6,7,8) 110.9084 -DE/DX = 0.0 ! ! A17 A(6,7,9) 110.8105 -DE/DX = 0.0 ! ! A18 A(6,7,10) 110.8105 -DE/DX = 0.0 ! ! A19 A(8,7,9) 108.0212 -DE/DX = 0.0 ! ! A20 A(8,7,10) 108.0212 -DE/DX = 0.0 ! ! A21 A(9,7,10) 108.1532 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.4682 -DE/DX = 0.0 ! ! D2 D(2,1,5,13) 119.5318 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 60.4683 -DE/DX = 0.0 ! ! D4 D(3,1,5,13) -119.5317 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -179.9999 -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) -58.4852 -DE/DX = 0.0 ! ! D9 D(1,5,6,12) 58.4852 -DE/DX = 0.0 ! ! D10 D(13,5,6,7) 0.0 -DE/DX = 0.0 ! ! D11 D(13,5,6,11) 121.5148 -DE/DX = 0.0 ! ! D12 D(13,5,6,12) -121.5148 -DE/DX = 0.0 ! ! D13 D(5,6,7,8) -180.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,9) -60.0338 -DE/DX = 0.0 ! ! D15 D(5,6,7,10) 60.0338 -DE/DX = 0.0 ! ! D16 D(11,6,7,8) 57.4177 -DE/DX = 0.0 ! ! D17 D(11,6,7,9) 177.3839 -DE/DX = 0.0 ! ! D18 D(11,6,7,10) -62.5485 -DE/DX = 0.0 ! ! D19 D(12,6,7,8) -57.4177 -DE/DX = 0.0 ! ! D20 D(12,6,7,9) 62.5485 -DE/DX = 0.0 ! ! D21 D(12,6,7,10) -177.3839 -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 0.226497D+00 0.575697D+00 0.192032D+01 x -0.172672D+00 -0.438889D+00 -0.146398D+01 y -0.108607D+00 -0.276052D+00 -0.920811D+00 z 0.984352D-01 0.250197D+00 0.834568D+00 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 0.407373D+02 0.603665D+01 0.671668D+01 aniso 0.106133D+02 0.157273D+01 0.174989D+01 xx 0.385862D+02 0.571789D+01 0.636201D+01 yx 0.341350D+01 0.505829D+00 0.562811D+00 yy 0.408228D+02 0.604932D+01 0.673078D+01 zx 0.760834D+00 0.112744D+00 0.125445D+00 zy 0.456790D+01 0.676893D+00 0.753145D+00 zz 0.428029D+02 0.634274D+01 0.705725D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15304571 0.04721478 0.06152519 1 1.30970162 -0.78509893 -1.17609866 1 -1.44994978 1.12373472 -1.17276356 1 0.78931695 1.40751223 1.30293187 7 -1.43778833 -1.81244026 1.55300091 6 -2.83118403 -3.82798455 0.38519890 6 -4.02898855 -5.55689900 2.36222517 1 -5.08695337 -7.08856677 1.45978038 1 -2.57763304 -6.40697159 3.57316716 1 -5.33855438 -4.49785897 3.57004464 1 -4.33344112 -3.07156750 -0.85861296 1 -1.59251703 -4.96809435 -0.85656403 1 -1.36862152 -1.71309521 3.44703011 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.226497D+00 0.575697D+00 0.192032D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.226497D+00 0.575697D+00 0.192032D+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 0.407373D+02 0.603665D+01 0.671668D+01 aniso 0.106133D+02 0.157273D+01 0.174989D+01 xx 0.390627D+02 0.578849D+01 0.644057D+01 yx 0.542501D+01 0.803903D+00 0.894463D+00 yy 0.431647D+02 0.639635D+01 0.711690D+01 zx -0.106141D+01 -0.157285D+00 -0.175003D+00 zy -0.153565D+01 -0.227559D+00 -0.253194D+00 zz 0.399846D+02 0.592511D+01 0.659257D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\30-Sep-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N ethylmethylamine TS\\0,1\C,-0.0793651047,0.0260059444,-0.035 6122335\H,0.9926170875,-0.2270437936,0.0586708543\H,-0.1348413865,0.99 24461282,-0.5695138686\H,-0.4669556496,0.1884001055,0.9752274918\N,-0. 8347291647,-1.0055738381,-0.6827783096\C,-0.5304592162,-1.4169940391,- 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AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 3 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:01:33 2019.