Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379138/Gau-16204.inp" -scrdir="/scratch/webmo-13362/379138/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16205. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C3H9N isopropyl amine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 N 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.5349 B2 1.5349 B3 1.11464 B4 1.11435 B5 1.11427 B6 1.44366 B7 1.02007 B8 1.02007 B9 1.11719 B10 1.11435 B11 1.11464 B12 1.11427 A1 111.72887 A2 111.14593 A3 111.062 A4 111.13798 A5 109.76202 A6 110.92241 A7 110.92241 A8 109.04175 A9 111.062 A10 111.14593 A11 111.13798 D1 -179.67833 D2 -59.84938 D3 60.26886 D4 122.00113 D5 177.09016 D6 59.74301 D7 -120.60343 D8 59.84938 D9 179.67833 D10 -60.26886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 estimate D2E/DX2 ! ! R2 R(1,11) 1.1143 estimate D2E/DX2 ! ! R3 R(1,12) 1.1146 estimate D2E/DX2 ! ! R4 R(1,13) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,7) 1.4437 estimate D2E/DX2 ! ! R7 R(2,10) 1.1172 estimate D2E/DX2 ! ! R8 R(3,4) 1.1146 estimate D2E/DX2 ! ! R9 R(3,5) 1.1143 estimate D2E/DX2 ! ! R10 R(3,6) 1.1143 estimate D2E/DX2 ! ! R11 R(7,8) 1.0201 estimate D2E/DX2 ! ! R12 R(7,9) 1.0201 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.062 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.1459 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.138 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.6548 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.8881 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.7918 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7289 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.762 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.0418 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.762 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.0418 estimate D2E/DX2 ! ! A12 A(7,2,10) 107.3989 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1459 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.062 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.138 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.6548 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.7918 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.8881 estimate D2E/DX2 ! ! A19 A(2,7,8) 110.9224 estimate D2E/DX2 ! ! A20 A(2,7,9) 110.9224 estimate D2E/DX2 ! ! A21 A(8,7,9) 105.8593 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 59.8494 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -178.1495 estimate D2E/DX2 ! ! D3 D(11,1,2,10) -60.7541 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 179.6783 estimate D2E/DX2 ! ! D5 D(12,1,2,7) -58.3205 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 59.0749 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.2689 estimate D2E/DX2 ! ! D8 D(13,1,2,7) 61.7323 estimate D2E/DX2 ! ! D9 D(13,1,2,10) 179.1277 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.6783 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -59.8494 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.2689 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 58.3205 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 178.1495 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -61.7323 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -59.0749 estimate D2E/DX2 ! ! D17 D(10,2,3,5) 60.7541 estimate D2E/DX2 ! ! D18 D(10,2,3,6) -179.1277 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 177.0902 estimate D2E/DX2 ! ! D20 D(1,2,7,9) 59.743 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -59.743 estimate D2E/DX2 ! ! D22 D(3,2,7,9) -177.0902 estimate D2E/DX2 ! ! D23 D(10,2,7,8) 58.6736 estimate D2E/DX2 ! ! D24 D(10,2,7,9) -58.6736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534904 3 6 0 1.425843 0.000000 2.103148 4 1 0 1.414508 -0.005836 3.217713 5 1 0 1.991230 -0.899211 1.766205 6 1 0 1.989929 0.902484 1.773112 7 7 0 -0.719988 1.152171 2.023024 8 1 0 -0.772174 1.144410 3.041731 9 1 0 -1.685632 1.144410 1.694362 10 1 0 -0.537633 -0.908963 1.899395 11 1 0 0.522317 -0.899211 -0.400473 12 1 0 -1.039568 -0.005836 -0.402100 13 1 0 0.515418 0.902484 -0.401822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534904 0.000000 3 C 2.540917 1.534904 0.000000 4 H 3.514904 2.198344 1.114639 0.000000 5 H 2.809458 2.197061 1.114349 1.799334 0.000000 6 H 2.813934 2.197963 1.114268 1.800841 1.801709 7 N 2.436906 1.443656 2.436906 2.706352 3.409520 8 H 3.340367 2.043638 2.649885 2.477018 3.666027 9 H 2.649885 2.043638 3.340367 3.640678 4.207239 10 H 2.173239 1.117192 2.173239 2.522788 2.532386 11 H 1.114349 2.197061 2.809458 3.832153 2.617670 12 H 1.114639 2.198344 3.514904 4.373276 3.832153 13 H 1.114268 2.197963 2.813934 3.838548 3.181896 6 7 8 9 10 6 H 0.000000 7 N 2.732847 0.000000 8 H 3.049121 1.020072 0.000000 9 H 3.684356 1.020072 1.627823 0.000000 10 H 3.112211 2.072876 2.361415 2.361415 0.000000 11 H 3.181896 3.409520 4.207239 3.666027 2.532386 12 H 3.838548 2.706352 3.640678 2.477018 2.522788 13 H 2.627646 2.732847 3.684356 3.049121 3.112211 11 12 13 11 H 0.000000 12 H 1.799334 0.000000 13 H 1.801709 1.800841 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.277645 -0.651185 1.270458 2 6 0 0.277645 0.210130 0.000000 3 6 0 0.277645 -0.651185 -1.270458 4 1 0 0.283481 -0.016362 -2.186638 5 1 0 1.176856 -1.308239 -1.308835 6 1 0 -0.624839 -1.303287 -1.313823 7 7 0 -0.874526 1.079984 0.000000 8 1 0 -0.866765 1.694829 -0.813912 9 1 0 -0.866765 1.694829 0.813912 10 1 0 1.186608 0.859671 0.000000 11 1 0 1.176856 -1.308239 1.308835 12 1 0 0.283481 -0.016362 2.186638 13 1 0 -0.624839 -1.303287 1.313823 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3439014 7.8625045 4.6121002 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 134.8975922456 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.95D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') 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=7174912. 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) = -174.484325624 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0107 ********************************************************************** 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 -- -14.30228 -10.21032 -10.17489 -10.17488 -0.88209 Alpha occ. eigenvalues -- -0.73858 -0.67617 -0.56398 -0.47471 -0.47022 Alpha occ. eigenvalues -- -0.43023 -0.37886 -0.36940 -0.35633 -0.34355 Alpha occ. eigenvalues -- -0.33017 -0.22232 Alpha virt. eigenvalues -- 0.07378 0.12986 0.13842 0.14768 0.15522 Alpha virt. eigenvalues -- 0.15893 0.17605 0.19127 0.21520 0.23478 Alpha virt. eigenvalues -- 0.26293 0.27287 0.51814 0.53548 0.55350 Alpha virt. eigenvalues -- 0.56990 0.58855 0.66046 0.71479 0.72048 Alpha virt. eigenvalues -- 0.75014 0.76603 0.83278 0.85862 0.87992 Alpha virt. eigenvalues -- 0.89085 0.89198 0.90890 0.92446 0.95491 Alpha virt. eigenvalues -- 0.96873 0.99791 1.01477 1.06288 1.29828 Alpha virt. eigenvalues -- 1.41387 1.46093 1.48082 1.67793 1.74475 Alpha virt. eigenvalues -- 1.78008 1.81375 1.94526 1.95784 1.97611 Alpha virt. eigenvalues -- 2.07154 2.13642 2.19244 2.21886 2.22774 Alpha virt. eigenvalues -- 2.22941 2.35372 2.49056 2.51683 2.58497 Alpha virt. eigenvalues -- 2.70881 2.76272 3.79581 4.17316 4.28391 Alpha virt. eigenvalues -- 4.52572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134268 0.375736 -0.040340 0.005045 -0.004915 -0.007758 2 C 0.375736 4.723473 0.375736 -0.029068 -0.025853 -0.029368 3 C -0.040340 0.375736 5.134268 0.365887 0.358835 0.363240 4 H 0.005045 -0.029068 0.365887 0.591370 -0.029706 -0.030881 5 H -0.004915 -0.025853 0.358835 -0.029706 0.584746 -0.027474 6 H -0.007758 -0.029368 0.363240 -0.030881 -0.027474 0.566759 7 N -0.063056 0.311426 -0.063056 -0.003479 0.004224 0.002498 8 H 0.007421 -0.031117 -0.005381 0.005099 -0.000216 -0.000498 9 H -0.005381 -0.031117 0.007421 -0.000091 -0.000256 -0.000113 10 H -0.058279 0.385303 -0.058279 -0.004377 0.000362 0.006121 11 H 0.358835 -0.025853 -0.004915 -0.000051 0.003398 0.000201 12 H 0.365887 -0.029068 0.005045 -0.000179 -0.000051 -0.000055 13 H 0.363240 -0.029368 -0.007758 -0.000055 0.000201 0.005443 7 8 9 10 11 12 1 C -0.063056 0.007421 -0.005381 -0.058279 0.358835 0.365887 2 C 0.311426 -0.031117 -0.031117 0.385303 -0.025853 -0.029068 3 C -0.063056 -0.005381 0.007421 -0.058279 -0.004915 0.005045 4 H -0.003479 0.005099 -0.000091 -0.004377 -0.000051 -0.000179 5 H 0.004224 -0.000216 -0.000256 0.000362 0.003398 -0.000051 6 H 0.002498 -0.000498 -0.000113 0.006121 0.000201 -0.000055 7 N 6.976780 0.304843 0.304843 -0.065755 0.004224 -0.003479 8 H 0.304843 0.468932 -0.033689 -0.004198 -0.000256 -0.000091 9 H 0.304843 -0.033689 0.468932 -0.004198 -0.000216 0.005099 10 H -0.065755 -0.004198 -0.004198 0.703091 0.000362 -0.004377 11 H 0.004224 -0.000256 -0.000216 0.000362 0.584746 -0.029706 12 H -0.003479 -0.000091 0.005099 -0.004377 -0.029706 0.591370 13 H 0.002498 -0.000113 -0.000498 0.006121 -0.027474 -0.030881 13 1 C 0.363240 2 C -0.029368 3 C -0.007758 4 H -0.000055 5 H 0.000201 6 H 0.005443 7 N 0.002498 8 H -0.000113 9 H -0.000498 10 H 0.006121 11 H -0.027474 12 H -0.030881 13 H 0.566759 Mulliken charges: 1 1 C -0.430704 2 C 0.059138 3 C -0.430704 4 H 0.130486 5 H 0.136705 6 H 0.151886 7 N -0.712512 8 H 0.289263 9 H 0.289263 10 H 0.098103 11 H 0.136705 12 H 0.130486 13 H 0.151886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011627 2 C 0.157241 3 C -0.011627 7 N -0.133987 Electronic spatial extent (au): = 336.0327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9486 Y= 0.8965 Z= 0.0000 Tot= 1.3052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.0612 YY= -24.2472 ZZ= -26.2804 XY= -0.3936 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1983 YY= 2.6157 ZZ= 0.5825 XY= -0.3936 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7918 YYY= 9.8924 ZZZ= 0.0000 XYY= -3.3428 XXY= -0.8506 XXZ= 0.0000 XZZ= -1.9991 YZZ= 4.7504 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.9584 YYYY= -137.3597 ZZZZ= -210.0004 XXXY= 28.4304 XXXZ= 0.0000 YYYX= 20.5154 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.3038 XXZZ= -50.1306 YYZZ= -56.1126 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3032 N-N= 1.348975922456D+02 E-N=-6.737634072868D+02 KE= 1.726319273659D+02 Symmetry A' KE= 1.288821430014D+02 Symmetry A" KE= 4.374978436442D+01 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 0.000710607 -0.001638507 -0.009687856 2 6 -0.002435857 -0.015543244 0.001651405 3 6 0.009262574 -0.001638507 0.002926472 4 1 0.000233844 0.000010139 -0.010646929 5 1 -0.006387095 0.008741123 0.003775599 6 1 -0.007387283 -0.008352228 0.003102014 7 7 -0.005732035 0.023019366 0.003886071 8 1 0.001204913 -0.000935188 -0.001134566 9 1 0.001500027 -0.000935188 -0.000699267 10 1 0.010541720 -0.003126799 -0.007146828 11 1 -0.005871926 0.008741123 0.004535485 12 1 0.009976996 0.000010139 0.003724423 13 1 -0.005616486 -0.008352228 0.005713976 ------------------------------------------------------------------- Cartesian Forces: Max 0.023019366 RMS 0.007087451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019080498 RMS 0.004929256 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00304 0.01114 0.04078 0.04426 Eigenvalues --- 0.04634 0.05454 0.05454 0.05468 0.05468 Eigenvalues --- 0.06093 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16706 Eigenvalues --- 0.17811 0.28975 0.28975 0.31850 0.32114 Eigenvalues --- 0.32114 0.32144 0.32144 0.32152 0.32152 Eigenvalues --- 0.39088 0.44327 0.44327 RFO step: Lambda=-6.30969665D-03 EMin= 3.04240634D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03625154 RMS(Int)= 0.00096883 Iteration 2 RMS(Cart)= 0.00085906 RMS(Int)= 0.00024378 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00024378 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90055 -0.00429 0.00000 -0.01448 -0.01448 2.88607 R2 2.10581 -0.01144 0.00000 -0.03489 -0.03489 2.07092 R3 2.10636 -0.01065 0.00000 -0.03252 -0.03252 2.07384 R4 2.10566 -0.01142 0.00000 -0.03484 -0.03484 2.07082 R5 2.90055 -0.00429 0.00000 -0.01448 -0.01448 2.88607 R6 2.72812 0.01908 0.00000 0.04804 0.04804 2.77615 R7 2.11119 -0.00486 0.00000 -0.01496 -0.01496 2.09622 R8 2.10636 -0.01065 0.00000 -0.03252 -0.03252 2.07384 R9 2.10581 -0.01144 0.00000 -0.03489 -0.03489 2.07092 R10 2.10566 -0.01142 0.00000 -0.03484 -0.03484 2.07082 R11 1.92766 -0.00119 0.00000 -0.00264 -0.00264 1.92502 R12 1.92766 -0.00119 0.00000 -0.00264 -0.00264 1.92502 A1 1.93840 -0.00017 0.00000 0.00036 0.00036 1.93876 A2 1.93986 0.00057 0.00000 0.00255 0.00254 1.94240 A3 1.93972 -0.00242 0.00000 -0.01507 -0.01508 1.92464 A4 1.87893 -0.00009 0.00000 0.00048 0.00047 1.87940 A5 1.88300 0.00157 0.00000 0.01108 0.01108 1.89408 A6 1.88132 0.00066 0.00000 0.00134 0.00132 1.88264 A7 1.95004 0.00287 0.00000 -0.01016 -0.01090 1.93913 A8 1.91571 -0.00231 0.00000 -0.01531 -0.01554 1.90017 A9 1.90314 -0.00257 0.00000 -0.03113 -0.03206 1.87108 A10 1.91571 -0.00231 0.00000 -0.01531 -0.01554 1.90017 A11 1.90314 -0.00257 0.00000 -0.03113 -0.03206 1.87108 A12 1.87446 0.00706 0.00000 0.10763 0.10816 1.98262 A13 1.93986 0.00057 0.00000 0.00255 0.00254 1.94240 A14 1.93840 -0.00017 0.00000 0.00036 0.00036 1.93876 A15 1.93972 -0.00242 0.00000 -0.01507 -0.01508 1.92464 A16 1.87893 -0.00009 0.00000 0.00048 0.00047 1.87940 A17 1.88132 0.00066 0.00000 0.00134 0.00132 1.88264 A18 1.88300 0.00157 0.00000 0.01108 0.01108 1.89408 A19 1.93596 -0.00186 0.00000 -0.01229 -0.01235 1.92361 A20 1.93596 -0.00186 0.00000 -0.01229 -0.01235 1.92361 A21 1.84759 0.00165 0.00000 0.00778 0.00766 1.85526 D1 1.04457 -0.00015 0.00000 -0.01146 -0.01134 1.03323 D2 -3.10930 -0.00276 0.00000 -0.04835 -0.04820 3.12569 D3 -1.06036 0.00294 0.00000 0.05471 0.05444 -1.00592 D4 3.13598 0.00000 0.00000 -0.00892 -0.00880 3.12717 D5 -1.01789 -0.00260 0.00000 -0.04581 -0.04566 -1.06355 D6 1.03105 0.00310 0.00000 0.05725 0.05698 1.08803 D7 -1.05189 -0.00040 0.00000 -0.01561 -0.01549 -1.06738 D8 1.07743 -0.00301 0.00000 -0.05251 -0.05235 1.02508 D9 3.12637 0.00269 0.00000 0.05056 0.05029 -3.10652 D10 -3.13598 0.00000 0.00000 0.00892 0.00880 -3.12717 D11 -1.04457 0.00015 0.00000 0.01146 0.01134 -1.03323 D12 1.05189 0.00040 0.00000 0.01561 0.01549 1.06738 D13 1.01789 0.00260 0.00000 0.04581 0.04566 1.06355 D14 3.10930 0.00276 0.00000 0.04835 0.04820 -3.12569 D15 -1.07743 0.00301 0.00000 0.05251 0.05235 -1.02508 D16 -1.03105 -0.00310 0.00000 -0.05725 -0.05698 -1.08803 D17 1.06036 -0.00294 0.00000 -0.05471 -0.05444 1.00592 D18 -3.12637 -0.00269 0.00000 -0.05056 -0.05029 3.10652 D19 3.09081 -0.00041 0.00000 0.01363 0.01374 3.10455 D20 1.04271 -0.00012 0.00000 0.01942 0.01947 1.06219 D21 -1.04271 0.00012 0.00000 -0.01942 -0.01947 -1.06219 D22 -3.09081 0.00041 0.00000 -0.01363 -0.01374 -3.10455 D23 1.02405 -0.00015 0.00000 -0.00290 -0.00287 1.02118 D24 -1.02405 0.00015 0.00000 0.00290 0.00287 -1.02118 Item Value Threshold Converged? Maximum Force 0.019080 0.000450 NO RMS Force 0.004929 0.000300 NO Maximum Displacement 0.105885 0.001800 NO RMS Displacement 0.036215 0.001200 NO Predicted change in Energy=-3.319586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000561 -0.008262 0.013709 2 6 0 -0.008867 -0.014981 1.540915 3 6 0 1.412900 -0.008262 2.098594 4 1 0 1.410657 -0.027809 3.195847 5 1 0 1.976708 -0.881451 1.751281 6 1 0 1.941657 0.896976 1.779527 7 7 0 -0.711909 1.183660 2.017547 8 1 0 -0.760164 1.182155 3.035078 9 1 0 -1.675005 1.182155 1.685668 10 1 0 -0.482879 -0.964995 1.862275 11 1 0 0.530804 -0.881451 -0.381458 12 1 0 -1.020681 -0.027809 -0.390427 13 1 0 0.491589 0.896976 -0.359355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527243 0.000000 3 C 2.518853 1.527243 0.000000 4 H 3.481081 2.180370 1.097430 0.000000 5 H 2.773303 2.176587 1.095885 1.770844 0.000000 6 H 2.776649 2.166367 1.095830 1.772893 1.778996 7 N 2.437635 1.469077 2.437635 2.713179 3.400624 8 H 3.335080 2.056722 2.648830 2.490447 3.660201 9 H 2.648830 2.056722 3.335080 3.642247 4.194971 10 H 2.136625 1.109273 2.136625 2.498442 2.463508 11 H 1.095885 2.176587 2.773303 3.781529 2.576668 12 H 1.097430 2.180370 3.481081 4.332755 3.781529 13 H 1.095830 2.166367 2.776649 3.786736 3.134193 6 7 8 9 10 6 H 0.000000 7 N 2.679600 0.000000 8 H 2.992920 1.018675 0.000000 9 H 3.629102 1.018675 1.630288 0.000000 10 H 3.058130 2.166399 2.462236 2.462236 0.000000 11 H 3.134193 3.400624 4.194971 3.660201 2.463508 12 H 3.786736 2.713179 3.642247 2.490447 2.498442 13 H 2.584088 2.679600 3.629102 2.992920 3.058130 11 12 13 11 H 0.000000 12 H 1.770844 0.000000 13 H 1.778996 1.772893 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.291841 -0.643030 1.259426 2 6 0 0.291841 0.220867 0.000000 3 6 0 0.291841 -0.643030 -1.259426 4 1 0 0.306584 -0.025313 -2.166378 5 1 0 1.170148 -1.297785 -1.288334 6 1 0 -0.608574 -1.266755 -1.292044 7 7 0 -0.913370 1.060900 0.000000 8 1 0 -0.916616 1.671824 -0.815144 9 1 0 -0.916616 1.671824 0.815144 10 1 0 1.237372 0.800916 0.000000 11 1 0 1.170148 -1.297785 1.288334 12 1 0 0.306584 -0.025313 2.166378 13 1 0 -0.608574 -1.266755 1.292044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3092358 7.9792418 4.6518982 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.3667564780 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.81D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 -0.008009 Ang= -0.92 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7174912. 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) = -174.487163807 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 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 -0.000217767 0.000881013 -0.002575099 2 6 0.000493354 -0.002810536 -0.000334473 3 6 0.002311508 0.000881013 0.001155634 4 1 -0.000026113 -0.000048099 0.000128834 5 1 -0.000337828 -0.000228436 0.000085441 6 1 -0.000081811 0.000186063 0.000047146 7 7 0.000342116 0.000456258 -0.000231940 8 1 -0.000071323 -0.000645600 0.000556299 9 1 -0.000543177 -0.000645600 -0.000139695 10 1 -0.001461090 0.002064397 0.000990555 11 1 -0.000204439 -0.000228436 0.000282193 12 1 -0.000129348 -0.000048099 -0.000023439 13 1 -0.000074084 0.000186063 0.000058543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810536 RMS 0.000917868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258452 RMS 0.000615931 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-03 DEPred=-3.32D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2996D-01 Trust test= 8.55D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00304 0.01114 0.04389 0.04534 Eigenvalues --- 0.05453 0.05464 0.05539 0.05542 0.05654 Eigenvalues --- 0.05841 0.15760 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16359 Eigenvalues --- 0.17481 0.28975 0.28979 0.31256 0.32109 Eigenvalues --- 0.32114 0.32133 0.32144 0.32152 0.32186 Eigenvalues --- 0.38873 0.44327 0.44384 RFO step: Lambda=-1.27062806D-04 EMin= 3.04240634D-03 Quartic linear search produced a step of -0.08786. Iteration 1 RMS(Cart)= 0.00948955 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00005666 RMS(Int)= 0.00001617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001617 ClnCor: largest displacement from symmetrization is 3.08D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88607 0.00226 0.00127 0.00548 0.00675 2.89283 R2 2.07092 -0.00002 0.00307 -0.00398 -0.00091 2.07001 R3 2.07384 0.00013 0.00286 -0.00329 -0.00043 2.07341 R4 2.07082 0.00010 0.00306 -0.00363 -0.00057 2.07025 R5 2.88607 0.00226 0.00127 0.00548 0.00675 2.89283 R6 2.77615 -0.00049 -0.00422 0.00424 0.00002 2.77617 R7 2.09622 -0.00086 0.00131 -0.00414 -0.00282 2.09340 R8 2.07384 0.00013 0.00286 -0.00329 -0.00043 2.07341 R9 2.07092 -0.00002 0.00307 -0.00398 -0.00091 2.07001 R10 2.07082 0.00010 0.00306 -0.00363 -0.00057 2.07025 R11 1.92502 0.00056 0.00023 0.00086 0.00109 1.92611 R12 1.92502 0.00056 0.00023 0.00086 0.00109 1.92611 A1 1.93876 -0.00040 -0.00003 -0.00232 -0.00235 1.93641 A2 1.94240 0.00000 -0.00022 -0.00020 -0.00042 1.94198 A3 1.92464 -0.00002 0.00133 -0.00124 0.00009 1.92473 A4 1.87940 0.00008 -0.00004 -0.00058 -0.00063 1.87878 A5 1.89408 0.00033 -0.00097 0.00410 0.00313 1.89721 A6 1.88264 0.00003 -0.00012 0.00045 0.00034 1.88298 A7 1.93913 0.00050 0.00096 0.00623 0.00722 1.94635 A8 1.90017 -0.00012 0.00137 -0.00345 -0.00205 1.89811 A9 1.87108 0.00044 0.00282 0.00489 0.00769 1.87877 A10 1.90017 -0.00012 0.00137 -0.00345 -0.00205 1.89811 A11 1.87108 0.00044 0.00282 0.00489 0.00769 1.87877 A12 1.98262 -0.00110 -0.00950 -0.00861 -0.01814 1.96449 A13 1.94240 0.00000 -0.00022 -0.00020 -0.00042 1.94198 A14 1.93876 -0.00040 -0.00003 -0.00232 -0.00235 1.93641 A15 1.92464 -0.00002 0.00133 -0.00124 0.00009 1.92473 A16 1.87940 0.00008 -0.00004 -0.00058 -0.00063 1.87878 A17 1.88264 0.00003 -0.00012 0.00045 0.00034 1.88298 A18 1.89408 0.00033 -0.00097 0.00410 0.00313 1.89721 A19 1.92361 -0.00087 0.00108 -0.00877 -0.00772 1.91589 A20 1.92361 -0.00087 0.00108 -0.00877 -0.00772 1.91589 A21 1.85526 0.00035 -0.00067 -0.00206 -0.00281 1.85245 D1 1.03323 0.00045 0.00100 0.01157 0.01257 1.04580 D2 3.12569 0.00053 0.00424 0.00893 0.01316 3.13885 D3 -1.00592 -0.00061 -0.00478 -0.00057 -0.00535 -1.01127 D4 3.12717 0.00028 0.00077 0.00914 0.00992 3.13710 D5 -1.06355 0.00036 0.00401 0.00650 0.01051 -1.05304 D6 1.08803 -0.00077 -0.00501 -0.00300 -0.00801 1.08003 D7 -1.06738 0.00030 0.00136 0.00876 0.01013 -1.05725 D8 1.02508 0.00039 0.00460 0.00612 0.01071 1.03579 D9 -3.10652 -0.00075 -0.00442 -0.00338 -0.00780 -3.11432 D10 -3.12717 -0.00028 -0.00077 -0.00914 -0.00992 -3.13710 D11 -1.03323 -0.00045 -0.00100 -0.01157 -0.01257 -1.04580 D12 1.06738 -0.00030 -0.00136 -0.00876 -0.01013 1.05725 D13 1.06355 -0.00036 -0.00401 -0.00650 -0.01051 1.05304 D14 -3.12569 -0.00053 -0.00424 -0.00893 -0.01316 -3.13885 D15 -1.02508 -0.00039 -0.00460 -0.00612 -0.01071 -1.03579 D16 -1.08803 0.00077 0.00501 0.00300 0.00801 -1.08003 D17 1.00592 0.00061 0.00478 0.00057 0.00535 1.01127 D18 3.10652 0.00075 0.00442 0.00338 0.00780 3.11432 D19 3.10455 -0.00054 -0.00121 -0.00824 -0.00941 3.09514 D20 1.06219 0.00008 -0.00171 0.00483 0.00311 1.06530 D21 -1.06219 -0.00008 0.00171 -0.00483 -0.00311 -1.06530 D22 -3.10455 0.00054 0.00121 0.00824 0.00941 -3.09514 D23 1.02118 -0.00031 0.00025 -0.00653 -0.00626 1.01492 D24 -1.02118 0.00031 -0.00025 0.00653 0.00626 -1.01492 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.025563 0.001800 NO RMS Displacement 0.009500 0.001200 NO Predicted change in Energy=-8.896706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002275 -0.005824 0.007543 2 6 0 -0.005053 -0.015089 1.538329 3 6 0 1.417994 -0.005824 2.102469 4 1 0 1.411250 -0.017105 3.199592 5 1 0 1.978858 -0.884075 1.764809 6 1 0 1.949011 0.895981 1.778503 7 7 0 -0.710537 1.181467 2.016617 8 1 0 -0.760138 1.168655 3.034580 9 1 0 -1.674534 1.168655 1.685828 10 1 0 -0.490680 -0.954743 1.867563 11 1 0 0.519033 -0.884075 -0.388463 12 1 0 -1.023941 -0.017105 -0.392364 13 1 0 0.495262 0.895981 -0.365807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530817 0.000000 3 C 2.530984 1.530817 0.000000 4 H 3.491040 2.183051 1.097202 0.000000 5 H 2.790017 2.177690 1.095403 1.769864 0.000000 6 H 2.785152 2.169354 1.095530 1.772683 1.780359 7 N 2.438785 1.469085 2.438785 2.708871 3.400399 8 H 3.334174 2.051870 2.644332 2.479552 3.650770 9 H 2.644332 2.051870 3.334174 3.635872 4.191325 10 H 2.144449 1.107781 2.144449 2.504157 2.472685 11 H 1.095403 2.177690 2.790017 3.797608 2.601474 12 H 1.097202 2.183051 3.491040 4.339620 3.797608 13 H 1.095530 2.169354 2.785152 3.792734 3.147885 6 7 8 9 10 6 H 0.000000 7 N 2.685404 0.000000 8 H 2.998594 1.019252 0.000000 9 H 3.634971 1.019252 1.629494 0.000000 10 H 3.063528 2.152660 2.437900 2.437900 0.000000 11 H 3.147885 3.400399 4.191325 3.650770 2.472685 12 H 3.792734 2.708871 3.635872 2.479552 2.504157 13 H 2.590647 2.685404 3.634971 2.998594 3.063528 11 12 13 11 H 0.000000 12 H 1.769864 0.000000 13 H 1.780359 1.772683 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.291636 -0.642651 1.265492 2 6 0 0.291636 0.218703 0.000000 3 6 0 0.291636 -0.642651 -1.265492 4 1 0 0.296234 -0.021330 -2.169810 5 1 0 1.176867 -1.286880 -1.300737 6 1 0 -0.603434 -1.273638 -1.295324 7 7 0 -0.914018 1.058114 0.000000 8 1 0 -0.907793 1.670505 -0.814747 9 1 0 -0.907793 1.670505 0.814747 10 1 0 1.224925 0.815486 0.000000 11 1 0 1.176867 -1.286880 1.300737 12 1 0 0.296234 -0.021330 2.169810 13 1 0 -0.603434 -1.273638 1.295324 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3306873 7.9195727 4.6381357 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.2417982807 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.85D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001072 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7174912. 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) = -174.487258989 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0100 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 0.000245835 0.000085900 -0.000068745 2 6 0.000461420 -0.001321637 -0.000312823 3 6 0.000154872 0.000085900 -0.000202917 4 1 -0.000229127 -0.000024954 0.000186136 5 1 0.000126933 -0.000274881 -0.000121890 6 1 -0.000048116 0.000184406 -0.000104257 7 7 -0.000068370 0.001281533 0.000046352 8 1 -0.000188463 -0.000124245 0.000306533 9 1 -0.000354524 -0.000124245 0.000061589 10 1 -0.000081980 0.000347654 0.000055579 11 1 0.000160222 -0.000274881 -0.000072789 12 1 -0.000257737 -0.000024954 0.000143937 13 1 0.000079035 0.000184406 0.000083295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321637 RMS 0.000349182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266361 RMS 0.000222232 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.52D-05 DEPred=-8.90D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 8.4853D-01 1.6067D-01 Trust test= 1.07D+00 RLast= 5.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00304 0.00308 0.01114 0.04141 0.04417 Eigenvalues --- 0.05344 0.05475 0.05482 0.05543 0.05639 Eigenvalues --- 0.05765 0.15308 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16426 0.16446 Eigenvalues --- 0.17692 0.28975 0.29290 0.31177 0.31893 Eigenvalues --- 0.32114 0.32128 0.32144 0.32152 0.32216 Eigenvalues --- 0.41415 0.44150 0.44327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.55856868D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06805 -0.06805 Iteration 1 RMS(Cart)= 0.00172143 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 8.52D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89283 -0.00008 0.00046 -0.00032 0.00014 2.89296 R2 2.07001 0.00032 -0.00006 0.00092 0.00086 2.07087 R3 2.07341 0.00019 -0.00003 0.00049 0.00046 2.07387 R4 2.07025 0.00016 -0.00004 0.00039 0.00035 2.07060 R5 2.89283 -0.00008 0.00046 -0.00032 0.00014 2.89296 R6 2.77617 0.00127 0.00000 0.00367 0.00367 2.77984 R7 2.09340 -0.00024 -0.00019 -0.00090 -0.00109 2.09231 R8 2.07341 0.00019 -0.00003 0.00049 0.00046 2.07387 R9 2.07001 0.00032 -0.00006 0.00092 0.00086 2.07087 R10 2.07025 0.00016 -0.00004 0.00039 0.00035 2.07060 R11 1.92611 0.00032 0.00007 0.00077 0.00084 1.92695 R12 1.92611 0.00032 0.00007 0.00077 0.00084 1.92695 A1 1.93641 0.00003 -0.00016 0.00036 0.00020 1.93661 A2 1.94198 -0.00030 -0.00003 -0.00220 -0.00223 1.93975 A3 1.92473 -0.00015 0.00001 -0.00103 -0.00102 1.92371 A4 1.87878 0.00014 -0.00004 0.00086 0.00082 1.87960 A5 1.89721 0.00010 0.00021 0.00114 0.00135 1.89856 A6 1.88298 0.00020 0.00002 0.00099 0.00101 1.88399 A7 1.94635 -0.00021 0.00049 -0.00106 -0.00057 1.94579 A8 1.89811 0.00009 -0.00014 0.00018 0.00004 1.89815 A9 1.87877 0.00010 0.00052 0.00118 0.00170 1.88047 A10 1.89811 0.00009 -0.00014 0.00018 0.00004 1.89815 A11 1.87877 0.00010 0.00052 0.00118 0.00170 1.88047 A12 1.96449 -0.00016 -0.00123 -0.00171 -0.00294 1.96155 A13 1.94198 -0.00030 -0.00003 -0.00220 -0.00223 1.93975 A14 1.93641 0.00003 -0.00016 0.00036 0.00020 1.93661 A15 1.92473 -0.00015 0.00001 -0.00103 -0.00102 1.92371 A16 1.87878 0.00014 -0.00004 0.00086 0.00082 1.87960 A17 1.88298 0.00020 0.00002 0.00099 0.00101 1.88399 A18 1.89721 0.00010 0.00021 0.00114 0.00135 1.89856 A19 1.91589 -0.00008 -0.00053 -0.00160 -0.00213 1.91376 A20 1.91589 -0.00008 -0.00053 -0.00160 -0.00213 1.91376 A21 1.85245 -0.00009 -0.00019 -0.00252 -0.00273 1.84973 D1 1.04580 0.00002 0.00086 -0.00223 -0.00137 1.04443 D2 3.13885 0.00005 0.00090 -0.00255 -0.00165 3.13720 D3 -1.01127 -0.00004 -0.00036 -0.00380 -0.00416 -1.01543 D4 3.13710 0.00001 0.00068 -0.00236 -0.00168 3.13541 D5 -1.05304 0.00004 0.00072 -0.00268 -0.00196 -1.05500 D6 1.08003 -0.00004 -0.00054 -0.00392 -0.00447 1.07556 D7 -1.05725 -0.00003 0.00069 -0.00321 -0.00252 -1.05978 D8 1.03579 0.00000 0.00073 -0.00353 -0.00280 1.03299 D9 -3.11432 -0.00009 -0.00053 -0.00478 -0.00531 -3.11964 D10 -3.13710 -0.00001 -0.00068 0.00236 0.00168 -3.13541 D11 -1.04580 -0.00002 -0.00086 0.00223 0.00137 -1.04443 D12 1.05725 0.00003 -0.00069 0.00321 0.00252 1.05978 D13 1.05304 -0.00004 -0.00072 0.00268 0.00196 1.05500 D14 -3.13885 -0.00005 -0.00090 0.00255 0.00165 -3.13720 D15 -1.03579 0.00000 -0.00073 0.00353 0.00280 -1.03299 D16 -1.08003 0.00004 0.00054 0.00392 0.00447 -1.07556 D17 1.01127 0.00004 0.00036 0.00380 0.00416 1.01543 D18 3.11432 0.00009 0.00053 0.00478 0.00531 3.11964 D19 3.09514 -0.00003 -0.00064 -0.00191 -0.00255 3.09259 D20 1.06530 0.00018 0.00021 0.00299 0.00319 1.06849 D21 -1.06530 -0.00018 -0.00021 -0.00299 -0.00319 -1.06849 D22 -3.09514 0.00003 0.00064 0.00191 0.00255 -3.09259 D23 1.01492 -0.00010 -0.00043 -0.00245 -0.00287 1.01205 D24 -1.01492 0.00010 0.00043 0.00245 0.00287 -1.01205 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.005136 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-6.789743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001301 -0.006345 0.007104 2 6 0 -0.004518 -0.015079 1.537967 3 6 0 1.418762 -0.006345 2.101726 4 1 0 1.409897 -0.018985 3.199063 5 1 0 1.979933 -0.884582 1.763061 6 1 0 1.948485 0.896812 1.778787 7 7 0 -0.710108 1.183771 2.016326 8 1 0 -0.761066 1.168216 3.034630 9 1 0 -1.674923 1.168216 1.686672 10 1 0 -0.492820 -0.952025 1.869014 11 1 0 0.521054 -0.884582 -0.388815 12 1 0 -1.023950 -0.018985 -0.390912 13 1 0 0.494803 0.896812 -0.365424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530891 0.000000 3 C 2.530617 1.530891 0.000000 4 H 3.490021 2.181703 1.097446 0.000000 5 H 2.789261 2.178245 1.095859 1.770960 0.000000 6 H 2.785000 2.168816 1.095714 1.773681 1.781742 7 N 2.440442 1.471029 2.440442 2.709227 3.402726 8 H 3.335079 2.052451 2.646045 2.479833 3.652937 9 H 2.646045 2.052451 3.335079 3.634954 4.192587 10 H 2.145370 1.107203 2.145370 2.501985 2.475940 11 H 1.095859 2.178245 2.789261 3.796336 2.599788 12 H 1.097446 2.181703 3.490021 4.337226 3.796336 13 H 1.095714 2.168816 2.785000 3.792315 3.147924 6 7 8 9 10 6 H 0.000000 7 N 2.684564 0.000000 8 H 2.998745 1.019697 0.000000 9 H 3.634726 1.019697 1.628534 0.000000 10 H 3.063709 2.151869 2.434346 2.434346 0.000000 11 H 3.147924 3.402726 4.192587 3.652937 2.475940 12 H 3.792315 2.709227 3.634954 2.479833 2.501985 13 H 2.590528 2.684564 3.634726 2.998745 3.063709 11 12 13 11 H 0.000000 12 H 1.770960 0.000000 13 H 1.781742 1.773681 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.292018 -0.643381 1.265308 2 6 0 0.292018 0.218374 0.000000 3 6 0 0.292018 -0.643381 -1.265308 4 1 0 0.298343 -0.020173 -2.168613 5 1 0 1.176844 -1.288977 -1.299894 6 1 0 -0.604812 -1.272179 -1.295264 7 7 0 -0.915410 1.058638 0.000000 8 1 0 -0.906075 1.672368 -0.814267 9 1 0 -0.906075 1.672368 0.814267 10 1 0 1.222937 0.817782 0.000000 11 1 0 1.176844 -1.288977 1.299894 12 1 0 0.298343 -0.020173 2.168613 13 1 0 -0.604812 -1.272179 1.295264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3177501 7.9219152 4.6356943 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.2010170673 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.86D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=7174912. 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) = -174.487266904 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0100 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 -0.000071284 0.000007932 0.000128556 2 6 0.000274457 -0.000506113 -0.000186070 3 6 -0.000145812 0.000007932 0.000018625 4 1 0.000026031 -0.000001015 0.000031397 5 1 -0.000001010 0.000021919 -0.000014162 6 1 -0.000008600 -0.000002563 -0.000020227 7 7 0.000010107 0.000560393 -0.000006852 8 1 -0.000042147 -0.000058212 0.000070227 9 1 -0.000080840 -0.000058212 0.000013153 10 1 0.000030240 0.000009598 -0.000020502 11 1 0.000012782 0.000021919 0.000006182 12 1 -0.000019529 -0.000001015 -0.000035805 13 1 0.000015606 -0.000002563 0.000015478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560393 RMS 0.000138760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437290 RMS 0.000069709 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.91D-06 DEPred=-6.79D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.2021D-02 Trust test= 1.17D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00303 0.00304 0.01114 0.03438 0.04439 Eigenvalues --- 0.05410 0.05492 0.05555 0.05608 0.05771 Eigenvalues --- 0.05775 0.14960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.16439 0.16639 Eigenvalues --- 0.19181 0.28975 0.29582 0.31149 0.31904 Eigenvalues --- 0.32114 0.32144 0.32148 0.32152 0.32799 Eigenvalues --- 0.36331 0.44088 0.44327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.11121701D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21253 -0.21815 0.00562 Iteration 1 RMS(Cart)= 0.00063632 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89296 -0.00011 -0.00001 -0.00028 -0.00029 2.89267 R2 2.07087 -0.00001 0.00019 -0.00022 -0.00003 2.07084 R3 2.07387 0.00003 0.00010 0.00002 0.00012 2.07399 R4 2.07060 0.00000 0.00008 -0.00009 -0.00002 2.07058 R5 2.89296 -0.00011 -0.00001 -0.00028 -0.00029 2.89267 R6 2.77984 0.00044 0.00078 0.00099 0.00177 2.78161 R7 2.09231 -0.00003 -0.00022 -0.00009 -0.00030 2.09201 R8 2.07387 0.00003 0.00010 0.00002 0.00012 2.07399 R9 2.07087 -0.00001 0.00019 -0.00022 -0.00003 2.07084 R10 2.07060 0.00000 0.00008 -0.00009 -0.00002 2.07058 R11 1.92695 0.00007 0.00017 0.00014 0.00031 1.92726 R12 1.92695 0.00007 0.00017 0.00014 0.00031 1.92726 A1 1.93661 0.00000 0.00006 -0.00017 -0.00011 1.93650 A2 1.93975 0.00005 -0.00047 0.00075 0.00028 1.94003 A3 1.92371 -0.00004 -0.00022 -0.00026 -0.00048 1.92323 A4 1.87960 -0.00001 0.00018 0.00000 0.00017 1.87977 A5 1.89856 0.00000 0.00027 -0.00028 -0.00001 1.89855 A6 1.88399 0.00000 0.00021 -0.00004 0.00017 1.88416 A7 1.94579 0.00006 -0.00016 0.00047 0.00031 1.94609 A8 1.89815 -0.00005 0.00002 -0.00069 -0.00067 1.89748 A9 1.88047 -0.00001 0.00032 0.00022 0.00054 1.88100 A10 1.89815 -0.00005 0.00002 -0.00069 -0.00067 1.89748 A11 1.88047 -0.00001 0.00032 0.00022 0.00054 1.88100 A12 1.96155 0.00005 -0.00052 0.00051 -0.00001 1.96154 A13 1.93975 0.00005 -0.00047 0.00075 0.00028 1.94003 A14 1.93661 0.00000 0.00006 -0.00017 -0.00011 1.93650 A15 1.92371 -0.00004 -0.00022 -0.00026 -0.00048 1.92323 A16 1.87960 -0.00001 0.00018 0.00000 0.00017 1.87977 A17 1.88399 0.00000 0.00021 -0.00004 0.00017 1.88416 A18 1.89856 0.00000 0.00027 -0.00028 -0.00001 1.89855 A19 1.91376 -0.00006 -0.00041 -0.00089 -0.00130 1.91246 A20 1.91376 -0.00006 -0.00041 -0.00089 -0.00130 1.91246 A21 1.84973 0.00000 -0.00056 -0.00060 -0.00116 1.84856 D1 1.04443 0.00001 -0.00036 -0.00032 -0.00068 1.04375 D2 3.13720 -0.00004 -0.00043 -0.00133 -0.00176 3.13544 D3 -1.01543 -0.00002 -0.00085 -0.00099 -0.00184 -1.01727 D4 3.13541 0.00002 -0.00041 0.00006 -0.00035 3.13506 D5 -1.05500 -0.00002 -0.00048 -0.00095 -0.00143 -1.05643 D6 1.07556 0.00000 -0.00091 -0.00061 -0.00151 1.07404 D7 -1.05978 0.00003 -0.00059 0.00032 -0.00027 -1.06005 D8 1.03299 -0.00002 -0.00066 -0.00069 -0.00135 1.03164 D9 -3.11964 0.00001 -0.00109 -0.00035 -0.00143 -3.12107 D10 -3.13541 -0.00002 0.00041 -0.00006 0.00035 -3.13506 D11 -1.04443 -0.00001 0.00036 0.00032 0.00068 -1.04375 D12 1.05978 -0.00003 0.00059 -0.00032 0.00027 1.06005 D13 1.05500 0.00002 0.00048 0.00095 0.00143 1.05643 D14 -3.13720 0.00004 0.00043 0.00133 0.00176 -3.13544 D15 -1.03299 0.00002 0.00066 0.00069 0.00135 -1.03164 D16 -1.07556 0.00000 0.00091 0.00061 0.00151 -1.07404 D17 1.01543 0.00002 0.00085 0.00099 0.00184 1.01727 D18 3.11964 -0.00001 0.00109 0.00035 0.00143 3.12107 D19 3.09259 -0.00005 -0.00049 -0.00074 -0.00122 3.09136 D20 1.06849 0.00003 0.00066 0.00100 0.00166 1.07015 D21 -1.06849 -0.00003 -0.00066 -0.00100 -0.00166 -1.07015 D22 -3.09259 0.00005 0.00049 0.00074 0.00122 -3.09136 D23 1.01205 -0.00004 -0.00058 -0.00087 -0.00144 1.01061 D24 -1.01205 0.00004 0.00058 0.00087 0.00144 -1.01061 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-8.809818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001403 -0.006560 0.007167 2 6 0 -0.004382 -0.015501 1.537874 3 6 0 1.418666 -0.006560 2.101797 4 1 0 1.409943 -0.019711 3.199191 5 1 0 1.980180 -0.884306 1.762482 6 1 0 1.947732 0.897035 1.779033 7 7 0 -0.709457 1.184939 2.015885 8 1 0 -0.760990 1.168139 3.034306 9 1 0 -1.674594 1.168139 1.686721 10 1 0 -0.493373 -0.951732 1.869389 11 1 0 0.521684 -0.884306 -0.388830 12 1 0 -1.024052 -0.019711 -0.391001 13 1 0 0.494296 0.897035 -0.364815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530736 0.000000 3 C 2.530627 1.530736 0.000000 4 H 3.490141 2.181812 1.097507 0.000000 5 H 2.788949 2.178017 1.095843 1.771109 0.000000 6 H 2.784802 2.168324 1.095706 1.773834 1.781713 7 N 2.440483 1.471966 2.440483 2.709844 3.402960 8 H 3.334735 2.052503 2.645825 2.480146 3.652955 9 H 2.645825 2.052503 3.334735 3.634958 4.192331 10 H 2.145520 1.107042 2.145520 2.501929 2.476780 11 H 1.095843 2.178017 2.788949 3.796106 2.599106 12 H 1.097507 2.181812 3.490141 4.337488 3.796106 13 H 1.095706 2.168324 2.784802 3.792225 3.147447 6 7 8 9 10 6 H 0.000000 7 N 2.683215 0.000000 8 H 2.997729 1.019862 0.000000 9 H 3.633630 1.019862 1.628084 0.000000 10 H 3.063511 2.152561 2.433620 2.433620 0.000000 11 H 3.147447 3.402960 4.192331 3.652955 2.476780 12 H 3.792225 2.709844 3.634958 2.480146 2.501929 13 H 2.590089 2.683215 3.633630 2.997729 3.063511 11 12 13 11 H 0.000000 12 H 1.771109 0.000000 13 H 1.781713 1.773834 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.292469 -0.643059 1.265313 2 6 0 0.292469 0.218414 0.000000 3 6 0 0.292469 -0.643059 -1.265313 4 1 0 0.299153 -0.019930 -2.168744 5 1 0 1.176968 -1.289093 -1.299553 6 1 0 -0.604652 -1.271439 -1.295045 7 7 0 -0.916749 1.057745 0.000000 8 1 0 -0.906324 1.672030 -0.814042 9 1 0 -0.906324 1.672030 0.814042 10 1 0 1.222517 0.818874 0.000000 11 1 0 1.176968 -1.289093 1.299553 12 1 0 0.299153 -0.019930 2.168744 13 1 0 -0.604652 -1.271439 1.295045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3170605 7.9213237 4.6358724 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.1943055755 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.86D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000281 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=7174912. 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) = -174.487267882 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 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 -0.000035498 -0.000019730 0.000099034 2 6 0.000086504 -0.000024962 -0.000058646 3 6 -0.000105140 -0.000019730 -0.000003688 4 1 0.000018510 0.000001534 -0.000020370 5 1 0.000024041 0.000007022 0.000006281 6 1 0.000018661 -0.000008023 0.000001136 7 7 -0.000023306 0.000074064 0.000015800 8 1 -0.000006708 0.000004414 0.000009303 9 1 -0.000011125 0.000004414 0.000002787 10 1 -0.000000634 -0.000019537 0.000000430 11 1 0.000003066 0.000007022 -0.000024658 12 1 0.000025775 0.000001534 -0.000009654 13 1 0.000005853 -0.000008023 -0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105140 RMS 0.000034007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092776 RMS 0.000018907 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.78D-07 DEPred=-8.81D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.35D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00304 0.00304 0.01114 0.03462 0.04450 Eigenvalues --- 0.05410 0.05491 0.05558 0.05574 0.05656 Eigenvalues --- 0.05778 0.15415 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16319 0.16437 0.16869 Eigenvalues --- 0.19002 0.28975 0.29655 0.30399 0.32114 Eigenvalues --- 0.32144 0.32152 0.32157 0.32400 0.32622 Eigenvalues --- 0.33243 0.44097 0.44327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.17344832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10309 -0.10498 -0.00733 0.00922 Iteration 1 RMS(Cart)= 0.00010440 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89267 -0.00005 -0.00009 -0.00007 -0.00016 2.89251 R2 2.07084 0.00000 0.00000 0.00001 0.00002 2.07086 R3 2.07399 -0.00002 0.00002 -0.00008 -0.00006 2.07392 R4 2.07058 0.00000 0.00000 0.00001 0.00001 2.07060 R5 2.89267 -0.00005 -0.00009 -0.00007 -0.00016 2.89251 R6 2.78161 0.00009 0.00018 0.00017 0.00034 2.78195 R7 2.09201 0.00002 0.00000 0.00004 0.00003 2.09204 R8 2.07399 -0.00002 0.00002 -0.00008 -0.00006 2.07392 R9 2.07084 0.00000 0.00000 0.00001 0.00002 2.07086 R10 2.07058 0.00000 0.00000 0.00001 0.00001 2.07060 R11 1.92726 0.00001 0.00002 0.00003 0.00005 1.92731 R12 1.92726 0.00001 0.00002 0.00003 0.00005 1.92731 A1 1.93650 0.00003 0.00001 0.00018 0.00019 1.93669 A2 1.94003 0.00002 0.00004 0.00012 0.00016 1.94019 A3 1.92323 0.00001 -0.00005 0.00009 0.00004 1.92327 A4 1.87977 -0.00002 0.00002 -0.00011 -0.00009 1.87968 A5 1.89855 -0.00003 -0.00003 -0.00018 -0.00021 1.89833 A6 1.88416 -0.00002 0.00001 -0.00011 -0.00010 1.88406 A7 1.94609 0.00000 -0.00003 0.00005 0.00001 1.94611 A8 1.89748 0.00000 -0.00005 0.00007 0.00002 1.89750 A9 1.88100 0.00000 -0.00002 -0.00001 -0.00002 1.88098 A10 1.89748 0.00000 -0.00005 0.00007 0.00002 1.89750 A11 1.88100 0.00000 -0.00002 -0.00001 -0.00002 1.88098 A12 1.96154 0.00000 0.00017 -0.00018 -0.00001 1.96153 A13 1.94003 0.00002 0.00004 0.00012 0.00016 1.94019 A14 1.93650 0.00003 0.00001 0.00018 0.00019 1.93669 A15 1.92323 0.00001 -0.00005 0.00009 0.00004 1.92327 A16 1.87977 -0.00002 0.00002 -0.00011 -0.00009 1.87968 A17 1.88416 -0.00002 0.00001 -0.00011 -0.00010 1.88406 A18 1.89855 -0.00003 -0.00003 -0.00018 -0.00021 1.89833 A19 1.91246 0.00001 -0.00006 0.00000 -0.00005 1.91240 A20 1.91246 0.00001 -0.00006 0.00000 -0.00005 1.91240 A21 1.84856 -0.00001 -0.00009 -0.00006 -0.00015 1.84842 D1 1.04375 -0.00001 -0.00018 0.00002 -0.00016 1.04358 D2 3.13544 0.00000 -0.00030 0.00019 -0.00011 3.13533 D3 -1.01727 0.00000 -0.00013 0.00001 -0.00013 -1.01740 D4 3.13506 0.00000 -0.00012 0.00008 -0.00005 3.13502 D5 -1.05643 0.00000 -0.00024 0.00024 0.00000 -1.05643 D6 1.07404 0.00001 -0.00007 0.00006 -0.00001 1.07403 D7 -1.06005 0.00000 -0.00012 0.00007 -0.00004 -1.06010 D8 1.03164 0.00000 -0.00023 0.00024 0.00001 1.03165 D9 -3.12107 0.00001 -0.00007 0.00006 -0.00001 -3.12108 D10 -3.13506 0.00000 0.00012 -0.00008 0.00005 -3.13502 D11 -1.04375 0.00001 0.00018 -0.00002 0.00016 -1.04358 D12 1.06005 0.00000 0.00012 -0.00007 0.00004 1.06010 D13 1.05643 0.00000 0.00024 -0.00024 0.00000 1.05643 D14 -3.13544 0.00000 0.00030 -0.00019 0.00011 -3.13533 D15 -1.03164 0.00000 0.00023 -0.00024 -0.00001 -1.03165 D16 -1.07404 -0.00001 0.00007 -0.00006 0.00001 -1.07403 D17 1.01727 0.00000 0.00013 -0.00001 0.00013 1.01740 D18 3.12107 -0.00001 0.00007 -0.00006 0.00001 3.12108 D19 3.09136 0.00000 -0.00003 -0.00010 -0.00014 3.09122 D20 1.07015 0.00000 0.00014 -0.00004 0.00010 1.07025 D21 -1.07015 0.00000 -0.00014 0.00004 -0.00010 -1.07025 D22 -3.09136 0.00000 0.00003 0.00010 0.00014 -3.09122 D23 1.01061 0.00000 -0.00009 -0.00003 -0.00012 1.01049 D24 -1.01061 0.00000 0.00009 0.00003 0.00012 -1.01049 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-4.539805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,7) 1.472 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0975 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0957 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0199 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.9533 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1556 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1929 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7029 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.7787 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9545 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.503 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.7177 -DE/DX = 0.0 ! ! A9 A(1,2,10) 107.7734 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.7177 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.7734 -DE/DX = 0.0 ! ! A12 A(7,2,10) 112.3879 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1556 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.9533 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.1929 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7029 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.9545 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.7787 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5758 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5758 -DE/DX = 0.0 ! ! A21 A(8,7,9) 105.9148 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 59.8022 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 179.6475 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -58.2854 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 179.6258 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) -60.5289 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 61.5382 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.7365 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 59.1087 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -178.8242 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.6258 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.8022 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.7365 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.5289 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.6475 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -59.1087 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -61.5382 -DE/DX = 0.0 ! ! D17 D(10,2,3,5) 58.2854 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 178.8242 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 177.1221 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 61.3152 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -61.3152 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) -177.1221 -DE/DX = 0.0 ! ! D23 D(10,2,7,8) 57.9035 -DE/DX = 0.0 ! ! D24 D(10,2,7,9) -57.9035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001403 -0.006560 0.007167 2 6 0 -0.004382 -0.015501 1.537874 3 6 0 1.418666 -0.006560 2.101797 4 1 0 1.409943 -0.019711 3.199191 5 1 0 1.980180 -0.884306 1.762482 6 1 0 1.947732 0.897035 1.779033 7 7 0 -0.709457 1.184939 2.015885 8 1 0 -0.760990 1.168139 3.034306 9 1 0 -1.674594 1.168139 1.686721 10 1 0 -0.493373 -0.951732 1.869389 11 1 0 0.521684 -0.884306 -0.388830 12 1 0 -1.024052 -0.019711 -0.391001 13 1 0 0.494296 0.897035 -0.364815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530736 0.000000 3 C 2.530627 1.530736 0.000000 4 H 3.490141 2.181812 1.097507 0.000000 5 H 2.788949 2.178017 1.095843 1.771109 0.000000 6 H 2.784802 2.168324 1.095706 1.773834 1.781713 7 N 2.440483 1.471966 2.440483 2.709844 3.402960 8 H 3.334735 2.052503 2.645825 2.480146 3.652955 9 H 2.645825 2.052503 3.334735 3.634958 4.192331 10 H 2.145520 1.107042 2.145520 2.501929 2.476780 11 H 1.095843 2.178017 2.788949 3.796106 2.599106 12 H 1.097507 2.181812 3.490141 4.337488 3.796106 13 H 1.095706 2.168324 2.784802 3.792225 3.147447 6 7 8 9 10 6 H 0.000000 7 N 2.683215 0.000000 8 H 2.997729 1.019862 0.000000 9 H 3.633630 1.019862 1.628084 0.000000 10 H 3.063511 2.152561 2.433620 2.433620 0.000000 11 H 3.147447 3.402960 4.192331 3.652955 2.476780 12 H 3.792225 2.709844 3.634958 2.480146 2.501929 13 H 2.590089 2.683215 3.633630 2.997729 3.063511 11 12 13 11 H 0.000000 12 H 1.771109 0.000000 13 H 1.781713 1.773834 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.292469 -0.643059 1.265313 2 6 0 0.292469 0.218414 0.000000 3 6 0 0.292469 -0.643059 -1.265313 4 1 0 0.299153 -0.019930 -2.168744 5 1 0 1.176968 -1.289093 -1.299553 6 1 0 -0.604652 -1.271439 -1.295045 7 7 0 -0.916749 1.057745 0.000000 8 1 0 -0.906324 1.672030 -0.814042 9 1 0 -0.906324 1.672030 0.814042 10 1 0 1.222517 0.818874 0.000000 11 1 0 1.176968 -1.289093 1.299553 12 1 0 0.299153 -0.019930 2.168744 13 1 0 -0.604652 -1.271439 1.295045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3170605 7.9213237 4.6358724 ********************************************************************** 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 -- -14.30538 -10.20898 -10.16830 -10.16829 -0.87724 Alpha occ. eigenvalues -- -0.74294 -0.67991 -0.56453 -0.47352 -0.47296 Alpha occ. eigenvalues -- -0.43081 -0.38156 -0.37297 -0.35594 -0.33888 Alpha occ. eigenvalues -- -0.33082 -0.22945 Alpha virt. eigenvalues -- 0.07638 0.13314 0.14117 0.15234 0.15744 Alpha virt. eigenvalues -- 0.16501 0.17800 0.19956 0.21963 0.23519 Alpha virt. eigenvalues -- 0.25896 0.26286 0.51536 0.53304 0.54909 Alpha virt. eigenvalues -- 0.57319 0.58396 0.66243 0.71131 0.71705 Alpha virt. eigenvalues -- 0.74986 0.76352 0.84265 0.87015 0.88893 Alpha virt. eigenvalues -- 0.89889 0.90298 0.91534 0.92962 0.96866 Alpha virt. eigenvalues -- 0.98554 1.00077 1.01193 1.07055 1.29658 Alpha virt. eigenvalues -- 1.41236 1.47042 1.48909 1.67049 1.74355 Alpha virt. eigenvalues -- 1.79141 1.80493 1.92761 1.94943 1.99426 Alpha virt. eigenvalues -- 2.07455 2.14759 2.18134 2.22906 2.24715 Alpha virt. eigenvalues -- 2.25486 2.37581 2.48609 2.51749 2.57046 Alpha virt. eigenvalues -- 2.70696 2.75920 3.78855 4.18751 4.29516 Alpha virt. eigenvalues -- 4.52508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128162 0.379771 -0.040507 0.005325 -0.005170 -0.008391 2 C 0.379771 4.736572 0.379771 -0.029322 -0.026921 -0.030540 3 C -0.040507 0.379771 5.128162 0.368824 0.361857 0.366595 4 H 0.005325 -0.029322 0.368824 0.588191 -0.030727 -0.031463 5 H -0.005170 -0.026921 0.361857 -0.030727 0.581314 -0.026982 6 H -0.008391 -0.030540 0.366595 -0.031463 -0.026982 0.560798 7 N -0.064524 0.314353 -0.064524 -0.003601 0.004458 0.002780 8 H 0.007285 -0.030385 -0.004619 0.004949 -0.000245 -0.000620 9 H -0.004619 -0.030385 0.007285 -0.000077 -0.000267 -0.000104 10 H -0.061462 0.380526 -0.061462 -0.004559 0.000541 0.006654 11 H 0.361857 -0.026921 -0.005170 -0.000050 0.003600 0.000194 12 H 0.368824 -0.029322 0.005325 -0.000195 -0.000050 -0.000058 13 H 0.366595 -0.030540 -0.008391 -0.000058 0.000194 0.005881 7 8 9 10 11 12 1 C -0.064524 0.007285 -0.004619 -0.061462 0.361857 0.368824 2 C 0.314353 -0.030385 -0.030385 0.380526 -0.026921 -0.029322 3 C -0.064524 -0.004619 0.007285 -0.061462 -0.005170 0.005325 4 H -0.003601 0.004949 -0.000077 -0.004559 -0.000050 -0.000195 5 H 0.004458 -0.000245 -0.000267 0.000541 0.003600 -0.000050 6 H 0.002780 -0.000620 -0.000104 0.006654 0.000194 -0.000058 7 N 6.972864 0.299613 0.299613 -0.052160 0.004458 -0.003601 8 H 0.299613 0.470937 -0.032205 -0.004001 -0.000267 -0.000077 9 H 0.299613 -0.032205 0.470937 -0.004001 -0.000245 0.004949 10 H -0.052160 -0.004001 -0.004001 0.694145 0.000541 -0.004559 11 H 0.004458 -0.000267 -0.000245 0.000541 0.581314 -0.030727 12 H -0.003601 -0.000077 0.004949 -0.004559 -0.030727 0.588191 13 H 0.002780 -0.000104 -0.000620 0.006654 -0.026982 -0.031463 13 1 C 0.366595 2 C -0.030540 3 C -0.008391 4 H -0.000058 5 H 0.000194 6 H 0.005881 7 N 0.002780 8 H -0.000104 9 H -0.000620 10 H 0.006654 11 H -0.026982 12 H -0.031463 13 H 0.560798 Mulliken charges: 1 1 C -0.433146 2 C 0.043345 3 C -0.433146 4 H 0.132763 5 H 0.138398 6 H 0.155256 7 N -0.712508 8 H 0.289740 9 H 0.289740 10 H 0.103140 11 H 0.138398 12 H 0.132763 13 H 0.155256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006729 2 C 0.146486 3 C -0.006729 7 N -0.133028 Electronic spatial extent (au): = 334.1185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9945 Y= 0.9177 Z= 0.0000 Tot= 1.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8480 YY= -24.3453 ZZ= -26.2406 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0367 YY= 2.4660 ZZ= 0.5707 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1581 YYY= 9.3377 ZZZ= 0.0000 XYY= -3.4861 XXY= -0.6499 XXZ= 0.0000 XZZ= -2.0049 YZZ= 4.6366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.5208 YYYY= -133.9033 ZZZZ= -206.5813 XXXY= 29.1295 XXXZ= 0.0000 YYYX= 21.2797 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.9505 XXZZ= -49.9708 YYZZ= -55.0363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.4902 N-N= 1.351943055755D+02 E-N=-6.744588979848D+02 KE= 1.727536706815D+02 Symmetry A' KE= 1.289262119544D+02 Symmetry A" KE= 4.382745872717D+01 B after Tr= 0.003620 0.007085 -0.002454 Rot= 0.999992 -0.002289 0.000000 -0.003377 Ang= -0.47 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 N,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.53073645 B2=1.53073645 B3=1.09750688 B4=1.09584274 B5=1.09570584 B6=1.47196575 B7=1.01986244 B8=1.01986244 B9=1.10704214 B10=1.09584274 B11=1.09750688 B12=1.09570584 A1=111.50295738 A2=111.15564612 A3=110.95326045 A4=110.19291921 A5=108.7176723 A6=109.57576668 A7=109.57576668 A8=107.77343491 A9=110.95326045 A10=111.15564612 A11=110.19291921 D1=-179.62584251 D2=-59.80221987 D3=60.73650958 D4=119.84523967 D5=177.12206734 D6=61.31515378 D7=-118.08766791 D8=59.80221987 D9=179.62584251 D10=-60.73650958 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\22-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9N isopropyl amin e\\0,1\C,-0.0032704967,-0.0118827673,0.008433237\C,-0.0062498649,-0.02 0824325,1.5391406713\C,1.416797918,-0.0118827626,2.1030636568\H,1.4080 747862,-0.0250340376,3.2004570709\H,1.9783120748,-0.8896288844,1.76374 831\H,1.9458643671,0.8917119222,1.7802996323\N,-0.7113249667,1.1796166 109,2.0171509527\H,-0.7628576859,1.1628164338,3.035572049\H,-1.6764615 013,1.1628164308,1.6879874371\H,-0.4952406738,-0.9570552834,1.87065519 56\H,0.5198160821,-0.8896288892,-0.387563586\H,-1.0259193158,-0.025034 0456,-0.3897348066\H,0.4924281673,0.8917119174,-0.363548964\\Version=E M64L-G09RevD.01\State=1-A'\HF=-174.4872679\RMSD=4.178e-09\RMSF=3.401e- 05\Dipole=-0.2954617,-0.3949865,0.2003102\Quadrupole=1.3947745,-2.2651 442,0.8703697,-0.2779777,-0.6579203,0.1884568\PG=CS [SG(C1H1N1),X(C2H8 )]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 1 minutes 46.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:08:27 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" --------------------- C3H9N isopropyl amine --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0014027722,-0.0065599106,0.0071669977 C,0,-0.0043821404,-0.0155014684,1.537874432 C,0,1.4186656424,-0.0065599059,2.1017974175 H,0,1.4099425107,-0.0197111809,3.1991908316 H,0,1.9801797993,-0.8843060277,1.7624820707 H,0,1.9477320916,0.8970347789,1.779033393 N,0,-0.7094572422,1.1849394675,2.0158847134 H,0,-0.7609899614,1.1681392905,3.0343058097 H,0,-1.6745937768,1.1681392875,1.6867211977 H,0,-0.4933729493,-0.9517324267,1.8693889563 H,0,0.5216838066,-0.8843060326,-0.3888298253 H,0,-1.0240515913,-0.019711189,-0.3910010459 H,0,0.4942958918,0.897034774,-0.3648152033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5307 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.472 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.107 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0957 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0199 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0199 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 110.9533 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.1556 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.1929 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.7029 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.7787 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.9545 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.503 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.7177 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 107.7734 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.7177 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.7734 calculate D2E/DX2 analytically ! ! A12 A(7,2,10) 112.3879 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1556 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.9533 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.1929 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7029 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.9545 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.7787 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5758 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5758 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 105.9148 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 59.8022 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 179.6475 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -58.2854 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 179.6258 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) -60.5289 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 61.5382 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -60.7365 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,7) 59.1087 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -178.8242 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.6258 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -59.8022 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 60.7365 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 60.5289 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -179.6475 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -59.1087 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -61.5382 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,5) 58.2854 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,6) 178.8242 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 177.1221 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 61.3152 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -61.3152 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,9) -177.1221 calculate D2E/DX2 analytically ! ! D23 D(10,2,7,8) 57.9035 calculate D2E/DX2 analytically ! ! D24 D(10,2,7,9) -57.9035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001403 -0.006560 0.007167 2 6 0 -0.004382 -0.015501 1.537874 3 6 0 1.418666 -0.006560 2.101797 4 1 0 1.409943 -0.019711 3.199191 5 1 0 1.980180 -0.884306 1.762482 6 1 0 1.947732 0.897035 1.779033 7 7 0 -0.709457 1.184939 2.015885 8 1 0 -0.760990 1.168139 3.034306 9 1 0 -1.674594 1.168139 1.686721 10 1 0 -0.493373 -0.951732 1.869389 11 1 0 0.521684 -0.884306 -0.388830 12 1 0 -1.024052 -0.019711 -0.391001 13 1 0 0.494296 0.897035 -0.364815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530736 0.000000 3 C 2.530627 1.530736 0.000000 4 H 3.490141 2.181812 1.097507 0.000000 5 H 2.788949 2.178017 1.095843 1.771109 0.000000 6 H 2.784802 2.168324 1.095706 1.773834 1.781713 7 N 2.440483 1.471966 2.440483 2.709844 3.402960 8 H 3.334735 2.052503 2.645825 2.480146 3.652955 9 H 2.645825 2.052503 3.334735 3.634958 4.192331 10 H 2.145520 1.107042 2.145520 2.501929 2.476780 11 H 1.095843 2.178017 2.788949 3.796106 2.599106 12 H 1.097507 2.181812 3.490141 4.337488 3.796106 13 H 1.095706 2.168324 2.784802 3.792225 3.147447 6 7 8 9 10 6 H 0.000000 7 N 2.683215 0.000000 8 H 2.997729 1.019862 0.000000 9 H 3.633630 1.019862 1.628084 0.000000 10 H 3.063511 2.152561 2.433620 2.433620 0.000000 11 H 3.147447 3.402960 4.192331 3.652955 2.476780 12 H 3.792225 2.709844 3.634958 2.480146 2.501929 13 H 2.590089 2.683215 3.633630 2.997729 3.063511 11 12 13 11 H 0.000000 12 H 1.771109 0.000000 13 H 1.781713 1.773834 0.000000 Stoichiometry C3H9N Framework group CS[SG(CHN),X(C2H8)] Deg. of freedom 18 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 0.292469 -0.643059 1.265313 2 6 0 0.292469 0.218414 0.000000 3 6 0 0.292469 -0.643059 -1.265313 4 1 0 0.299153 -0.019930 -2.168744 5 1 0 1.176968 -1.289093 -1.299553 6 1 0 -0.604652 -1.271439 -1.295045 7 7 0 -0.916749 1.057745 0.000000 8 1 0 -0.906324 1.672030 -0.814042 9 1 0 -0.906324 1.672030 0.814042 10 1 0 1.222517 0.818874 0.000000 11 1 0 1.176968 -1.289093 1.299553 12 1 0 0.299153 -0.019930 2.168744 13 1 0 -0.604652 -1.271439 1.295045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3170605 7.9213237 4.6358724 Standard basis: 6-31G(d) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 31 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 135.1943055755 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 4.86D-03 NBF= 47 31 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 47 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/379138/Gau-16205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=7174912. 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) = -174.487267882 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7140472. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 3.84D-15 3.70D-09 XBig12= 2.32D+01 1.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.84D-15 3.70D-09 XBig12= 1.01D+00 2.46D-01. 27 vectors produced by pass 2 Test12= 3.84D-15 3.70D-09 XBig12= 1.18D-02 1.77D-02. 27 vectors produced by pass 3 Test12= 3.84D-15 3.70D-09 XBig12= 3.07D-05 8.86D-04. 27 vectors produced by pass 4 Test12= 3.84D-15 3.70D-09 XBig12= 3.80D-08 3.14D-05. 14 vectors produced by pass 5 Test12= 3.84D-15 3.70D-09 XBig12= 2.48D-11 9.82D-07. 3 vectors produced by pass 6 Test12= 3.84D-15 3.70D-09 XBig12= 1.65D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 40.35 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 -- -14.30538 -10.20898 -10.16830 -10.16829 -0.87724 Alpha occ. eigenvalues -- -0.74294 -0.67991 -0.56453 -0.47352 -0.47296 Alpha occ. eigenvalues -- -0.43081 -0.38156 -0.37297 -0.35594 -0.33888 Alpha occ. eigenvalues -- -0.33082 -0.22945 Alpha virt. eigenvalues -- 0.07638 0.13314 0.14117 0.15234 0.15744 Alpha virt. eigenvalues -- 0.16501 0.17800 0.19956 0.21963 0.23519 Alpha virt. eigenvalues -- 0.25896 0.26286 0.51536 0.53304 0.54909 Alpha virt. eigenvalues -- 0.57319 0.58396 0.66243 0.71131 0.71705 Alpha virt. eigenvalues -- 0.74986 0.76352 0.84265 0.87014 0.88893 Alpha virt. eigenvalues -- 0.89889 0.90298 0.91534 0.92962 0.96866 Alpha virt. eigenvalues -- 0.98554 1.00077 1.01193 1.07055 1.29658 Alpha virt. eigenvalues -- 1.41236 1.47042 1.48909 1.67049 1.74355 Alpha virt. eigenvalues -- 1.79141 1.80493 1.92761 1.94943 1.99426 Alpha virt. eigenvalues -- 2.07455 2.14759 2.18134 2.22906 2.24715 Alpha virt. eigenvalues -- 2.25486 2.37581 2.48609 2.51749 2.57046 Alpha virt. eigenvalues -- 2.70696 2.75920 3.78855 4.18751 4.29516 Alpha virt. eigenvalues -- 4.52508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128162 0.379771 -0.040507 0.005325 -0.005170 -0.008391 2 C 0.379771 4.736572 0.379771 -0.029322 -0.026921 -0.030540 3 C -0.040507 0.379771 5.128162 0.368824 0.361857 0.366595 4 H 0.005325 -0.029322 0.368824 0.588191 -0.030727 -0.031463 5 H -0.005170 -0.026921 0.361857 -0.030727 0.581314 -0.026982 6 H -0.008391 -0.030540 0.366595 -0.031463 -0.026982 0.560798 7 N -0.064524 0.314353 -0.064524 -0.003601 0.004458 0.002780 8 H 0.007285 -0.030385 -0.004619 0.004949 -0.000245 -0.000620 9 H -0.004619 -0.030385 0.007285 -0.000077 -0.000267 -0.000104 10 H -0.061462 0.380526 -0.061462 -0.004559 0.000541 0.006654 11 H 0.361857 -0.026921 -0.005170 -0.000050 0.003600 0.000194 12 H 0.368824 -0.029322 0.005325 -0.000195 -0.000050 -0.000058 13 H 0.366595 -0.030540 -0.008391 -0.000058 0.000194 0.005881 7 8 9 10 11 12 1 C -0.064524 0.007285 -0.004619 -0.061462 0.361857 0.368824 2 C 0.314353 -0.030385 -0.030385 0.380526 -0.026921 -0.029322 3 C -0.064524 -0.004619 0.007285 -0.061462 -0.005170 0.005325 4 H -0.003601 0.004949 -0.000077 -0.004559 -0.000050 -0.000195 5 H 0.004458 -0.000245 -0.000267 0.000541 0.003600 -0.000050 6 H 0.002780 -0.000620 -0.000104 0.006654 0.000194 -0.000058 7 N 6.972864 0.299613 0.299613 -0.052160 0.004458 -0.003601 8 H 0.299613 0.470937 -0.032205 -0.004001 -0.000267 -0.000077 9 H 0.299613 -0.032205 0.470937 -0.004001 -0.000245 0.004949 10 H -0.052160 -0.004001 -0.004001 0.694145 0.000541 -0.004559 11 H 0.004458 -0.000267 -0.000245 0.000541 0.581314 -0.030727 12 H -0.003601 -0.000077 0.004949 -0.004559 -0.030727 0.588191 13 H 0.002780 -0.000104 -0.000620 0.006654 -0.026982 -0.031463 13 1 C 0.366595 2 C -0.030540 3 C -0.008391 4 H -0.000058 5 H 0.000194 6 H 0.005881 7 N 0.002780 8 H -0.000104 9 H -0.000620 10 H 0.006654 11 H -0.026982 12 H -0.031463 13 H 0.560798 Mulliken charges: 1 1 C -0.433146 2 C 0.043345 3 C -0.433146 4 H 0.132763 5 H 0.138398 6 H 0.155256 7 N -0.712508 8 H 0.289740 9 H 0.289740 10 H 0.103140 11 H 0.138398 12 H 0.132763 13 H 0.155256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006729 2 C 0.146486 3 C -0.006729 7 N -0.133028 APT charges: 1 1 C 0.056134 2 C 0.416977 3 C 0.056134 4 H -0.040078 5 H -0.025028 6 H -0.011939 7 N -0.441733 8 H 0.107618 9 H 0.107618 10 H -0.148657 11 H -0.025028 12 H -0.040078 13 H -0.011939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020911 2 C 0.268320 3 C -0.020911 7 N -0.226498 Electronic spatial extent (au): = 334.1185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9945 Y= 0.9177 Z= 0.0000 Tot= 1.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8480 YY= -24.3453 ZZ= -26.2406 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0367 YY= 2.4660 ZZ= 0.5707 XY= -0.5089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1581 YYY= 9.3377 ZZZ= 0.0000 XYY= -3.4861 XXY= -0.6499 XXZ= 0.0000 XZZ= -2.0049 YZZ= 4.6366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.5208 YYYY= -133.9033 ZZZZ= -206.5813 XXXY= 29.1295 XXXZ= 0.0000 YYYX= 21.2797 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.9505 XXZZ= -49.9708 YYZZ= -55.0363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.4902 N-N= 1.351943055755D+02 E-N=-6.744588981216D+02 KE= 1.727536707110D+02 Symmetry A' KE= 1.289262119991D+02 Symmetry A" KE= 4.382745871189D+01 Exact polarizability: 37.755 -3.347 40.349 0.000 0.000 42.958 Approx polarizability: 52.014 -2.911 51.935 0.000 0.000 53.452 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.8478 -16.6092 -0.0007 -0.0003 0.0005 16.3942 Low frequencies --- 216.3510 264.7641 298.3014 Diagonal vibrational polarizability: 6.8248810 1.2527697 17.2148187 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 -- 216.2963 264.7607 298.3001 Red. masses -- 1.0258 1.0664 1.0503 Frc consts -- 0.0283 0.0440 0.0551 IR Inten -- 5.9388 0.2102 40.5460 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.02 0.01 0.01 0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 3 6 -0.02 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.04 -0.01 4 1 0.35 0.01 0.00 0.43 0.03 0.00 0.12 -0.07 -0.03 5 1 -0.23 -0.28 0.16 -0.17 -0.26 0.19 -0.08 -0.14 0.07 6 1 -0.22 0.30 -0.16 -0.17 0.30 -0.22 -0.08 0.08 -0.04 7 7 0.00 0.00 0.02 -0.04 -0.04 0.00 0.00 0.00 -0.02 8 1 -0.13 -0.17 -0.11 -0.06 -0.04 0.00 0.30 0.47 0.34 9 1 0.13 0.17 -0.11 -0.06 -0.04 0.00 -0.30 -0.47 0.34 10 1 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.03 11 1 0.23 0.28 0.16 -0.17 -0.26 -0.19 0.08 0.14 0.07 12 1 -0.35 -0.01 0.00 0.43 0.03 0.00 -0.12 0.07 -0.03 13 1 0.22 -0.30 -0.16 -0.17 0.30 0.22 0.08 -0.08 -0.04 4 5 6 A' A" A' Frequencies -- 363.8749 404.9041 476.5605 Red. masses -- 2.1433 2.4852 2.1751 Frc consts -- 0.1672 0.2401 0.2910 IR Inten -- 0.1175 6.5739 11.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.15 0.10 -0.10 0.08 -0.06 0.04 -0.08 2 6 0.05 -0.12 0.00 0.00 0.00 0.12 0.19 0.11 0.00 3 6 -0.04 0.09 -0.15 -0.10 0.10 0.08 -0.06 0.04 0.08 4 1 -0.13 0.35 0.02 -0.19 0.22 0.15 -0.20 -0.07 0.01 5 1 -0.05 0.10 -0.43 -0.16 0.04 -0.13 -0.20 -0.14 -0.06 6 1 -0.06 0.12 -0.25 -0.17 0.21 0.12 -0.20 0.22 0.41 7 7 0.06 -0.12 0.00 0.00 0.00 -0.24 0.04 -0.16 0.00 8 1 0.04 -0.12 0.00 0.37 0.03 -0.21 -0.19 -0.17 -0.01 9 1 0.04 -0.12 0.00 -0.37 -0.03 -0.21 -0.19 -0.17 0.01 10 1 0.06 -0.13 0.00 0.00 0.00 0.18 0.15 0.17 0.00 11 1 -0.05 0.10 0.43 0.16 -0.04 -0.13 -0.20 -0.14 0.06 12 1 -0.13 0.35 -0.02 0.19 -0.22 0.15 -0.20 -0.07 -0.01 13 1 -0.06 0.12 0.25 0.17 -0.21 0.12 -0.20 0.22 -0.41 7 8 9 A' A' A" Frequencies -- 823.5896 881.7924 941.7528 Red. masses -- 2.6914 1.3948 1.2050 Frc consts -- 1.0756 0.6390 0.6297 IR Inten -- 2.1846 127.6218 0.2560 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.18 -0.03 -0.02 0.05 -0.03 -0.08 -0.01 2 6 0.13 0.10 0.00 -0.04 0.07 0.00 0.00 0.00 -0.05 3 6 0.05 -0.09 -0.18 -0.03 -0.02 -0.05 0.03 0.08 -0.01 4 1 -0.11 -0.25 -0.30 0.07 -0.09 -0.10 -0.11 -0.31 -0.28 5 1 -0.09 -0.28 -0.31 0.04 0.07 0.12 -0.08 -0.08 0.15 6 1 -0.06 0.04 0.11 0.04 -0.12 -0.12 -0.02 0.13 0.45 7 7 -0.14 0.11 0.00 0.14 0.02 0.00 0.00 0.00 0.00 8 1 -0.12 0.14 0.01 -0.60 -0.15 -0.10 -0.06 0.02 0.01 9 1 -0.12 0.14 -0.01 -0.60 -0.15 0.10 0.06 -0.02 0.01 10 1 0.01 0.25 0.00 0.11 -0.14 0.00 0.00 0.00 0.31 11 1 -0.09 -0.28 0.31 0.04 0.07 -0.12 0.08 0.08 0.15 12 1 -0.11 -0.25 0.30 0.07 -0.09 0.10 0.11 0.31 -0.28 13 1 -0.06 0.04 -0.11 0.04 -0.12 0.12 0.02 -0.13 0.45 10 11 12 A" A' A" Frequencies -- 972.5076 1007.2453 1045.8728 Red. masses -- 1.4422 1.6394 1.5836 Frc consts -- 0.8037 0.9799 1.0206 IR Inten -- 0.1945 6.5431 1.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.05 -0.04 0.04 0.09 0.04 0.02 -0.10 2 6 0.00 0.00 -0.09 -0.07 0.10 0.00 0.00 0.00 0.16 3 6 -0.08 0.08 0.05 -0.04 0.04 -0.09 -0.04 -0.02 -0.10 4 1 0.17 -0.07 -0.06 0.04 -0.29 -0.31 0.07 -0.21 -0.22 5 1 0.10 0.30 0.48 0.00 0.07 0.27 0.01 0.03 0.14 6 1 0.11 -0.17 -0.11 0.05 -0.10 0.05 0.06 -0.17 -0.10 7 7 0.00 0.00 -0.02 0.07 -0.12 0.00 0.00 0.00 0.05 8 1 0.03 0.02 -0.01 0.41 -0.03 0.05 0.46 -0.23 -0.11 9 1 -0.03 -0.02 -0.01 0.41 -0.03 -0.05 -0.46 0.23 -0.11 10 1 0.00 0.00 -0.35 -0.12 0.19 0.00 0.00 0.00 0.24 11 1 -0.10 -0.30 0.48 0.00 0.07 -0.27 -0.01 -0.03 0.14 12 1 -0.17 0.07 -0.06 0.04 -0.29 0.31 -0.07 0.21 -0.22 13 1 -0.11 0.17 -0.11 0.05 -0.10 -0.05 -0.06 0.17 -0.10 13 14 15 A' A' A" Frequencies -- 1172.9282 1217.1224 1282.9803 Red. masses -- 1.9098 1.8716 1.2106 Frc consts -- 1.5480 1.6335 1.1740 IR Inten -- 20.5841 5.3507 0.0338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.01 -0.04 -0.11 -0.03 -0.06 -0.01 0.02 2 6 0.22 -0.01 0.00 0.02 0.21 0.00 0.00 0.00 -0.07 3 6 -0.09 0.02 -0.01 -0.04 -0.11 0.03 0.06 0.01 0.02 4 1 0.20 -0.04 -0.04 0.08 0.22 0.24 -0.08 0.03 0.03 5 1 0.09 0.23 0.26 0.08 0.07 -0.23 0.00 -0.06 -0.07 6 1 0.10 -0.24 -0.19 -0.03 -0.10 -0.42 -0.05 0.16 0.15 7 7 -0.12 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.07 8 1 0.04 0.11 0.06 0.14 0.01 0.03 0.41 -0.21 -0.08 9 1 0.04 0.11 -0.06 0.14 0.01 -0.03 -0.41 0.21 -0.08 10 1 0.44 -0.36 0.00 -0.09 0.38 0.00 0.00 0.00 -0.64 11 1 0.09 0.23 -0.26 0.08 0.07 0.23 0.00 0.06 -0.07 12 1 0.20 -0.04 0.04 0.08 0.22 -0.24 0.08 -0.03 0.03 13 1 0.10 -0.24 0.19 -0.03 -0.10 0.42 0.05 -0.16 0.15 16 17 18 A' A" A" Frequencies -- 1396.0670 1411.2785 1438.7142 Red. masses -- 1.3434 1.2877 1.5431 Frc consts -- 1.5427 1.5111 1.8819 IR Inten -- 23.1618 0.6966 15.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 -0.06 0.03 -0.01 0.02 -0.10 2 6 -0.09 0.12 0.00 0.00 0.00 0.12 0.00 0.00 0.16 3 6 0.05 0.00 0.02 0.02 0.06 0.03 0.01 -0.02 -0.10 4 1 -0.12 -0.07 -0.04 -0.03 -0.28 -0.21 -0.01 0.24 0.10 5 1 -0.02 -0.08 -0.15 -0.17 -0.20 -0.22 0.04 0.00 0.32 6 1 -0.03 0.10 -0.07 0.16 -0.15 -0.18 -0.04 0.04 0.35 7 7 -0.02 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 8 1 0.10 0.02 0.03 -0.15 0.09 0.04 -0.20 0.11 0.04 9 1 0.10 0.02 -0.03 0.15 -0.09 0.04 0.20 -0.11 0.04 10 1 0.50 -0.75 0.00 0.00 0.00 -0.52 0.00 0.00 -0.50 11 1 -0.02 -0.08 0.15 0.17 0.20 -0.22 -0.04 0.00 0.32 12 1 -0.12 -0.07 0.04 0.03 0.28 -0.21 0.01 -0.24 0.10 13 1 -0.03 0.10 0.07 -0.16 0.15 -0.18 0.04 -0.04 0.35 19 20 21 A' A" A" Frequencies -- 1444.6509 1515.4861 1519.7585 Red. masses -- 1.2554 1.0463 1.0656 Frc consts -- 1.5437 1.4159 1.4501 IR Inten -- 10.4617 0.3261 0.0696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.08 -0.03 -0.01 -0.01 0.02 -0.03 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 3 6 -0.01 0.07 0.08 0.03 0.01 -0.01 -0.02 0.03 -0.01 4 1 0.02 -0.31 -0.19 -0.43 0.13 0.08 0.27 0.20 0.13 5 1 -0.19 -0.18 -0.32 -0.17 -0.26 0.33 -0.21 -0.24 -0.09 6 1 0.19 -0.21 -0.31 0.09 -0.09 -0.24 0.24 -0.36 0.25 7 7 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 -0.02 -0.04 -0.03 0.03 -0.01 -0.01 0.07 -0.03 -0.01 9 1 -0.02 -0.04 0.03 -0.03 0.01 -0.01 -0.07 0.03 -0.01 10 1 -0.08 0.10 0.00 0.00 0.00 0.11 0.00 0.00 0.09 11 1 -0.19 -0.18 0.32 0.17 0.26 0.33 0.21 0.24 -0.09 12 1 0.02 -0.31 0.19 0.43 -0.13 0.08 -0.27 -0.20 0.13 13 1 0.19 -0.21 0.31 -0.09 0.09 -0.24 -0.24 0.36 0.25 22 23 24 A' A' A' Frequencies -- 1525.5854 1539.7842 1696.9403 Red. masses -- 1.0503 1.0536 1.0922 Frc consts -- 1.4403 1.4718 1.8530 IR Inten -- 3.6715 4.2777 30.0111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.03 0.01 0.01 0.00 0.00 0.01 2 6 0.00 -0.03 0.00 -0.04 0.03 0.00 0.02 0.02 0.00 3 6 -0.01 -0.02 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 4 1 0.19 -0.26 -0.15 0.45 0.10 0.06 -0.03 0.03 0.01 5 1 0.25 0.36 -0.24 -0.06 -0.04 -0.26 -0.01 -0.01 0.05 6 1 -0.21 0.28 0.01 0.12 -0.21 0.37 0.00 -0.01 -0.02 7 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.07 0.00 8 1 0.01 -0.04 -0.03 0.03 -0.03 -0.02 0.18 -0.53 -0.41 9 1 0.01 -0.04 0.03 0.03 -0.03 0.02 0.18 -0.53 0.41 10 1 -0.04 0.01 0.00 0.04 -0.10 0.00 0.05 -0.01 0.00 11 1 0.25 0.36 0.24 -0.06 -0.04 0.26 -0.01 -0.01 -0.05 12 1 0.19 -0.26 0.15 0.45 0.10 -0.06 -0.03 0.03 -0.01 13 1 -0.21 0.28 -0.01 0.12 -0.21 -0.37 0.00 -0.01 0.02 25 26 27 A' A" A' Frequencies -- 2928.2227 3040.8157 3045.6001 Red. masses -- 1.0823 1.0357 1.0373 Frc consts -- 5.4678 5.6426 5.6687 IR Inten -- 89.3421 46.0724 3.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 2 6 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 4 1 0.00 -0.02 0.03 0.00 -0.29 0.39 0.00 0.29 -0.40 5 1 -0.02 0.02 0.00 -0.30 0.22 0.00 0.28 -0.21 0.00 6 1 -0.03 -0.02 0.00 0.29 0.20 0.00 -0.29 -0.20 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.82 0.56 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 1 -0.02 0.02 0.00 0.30 -0.22 0.00 0.28 -0.21 0.00 12 1 0.00 -0.02 -0.03 0.00 0.29 0.39 0.00 0.29 0.40 13 1 -0.03 -0.02 0.00 -0.29 -0.20 0.00 -0.29 -0.20 0.00 28 29 30 A" A' A" Frequencies -- 3104.5875 3107.3673 3122.0642 Red. masses -- 1.1010 1.0994 1.1034 Frc consts -- 6.2525 6.2547 6.3367 IR Inten -- 20.4147 54.2870 0.3106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 -0.01 0.06 0.03 0.07 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.03 -0.01 0.06 -0.03 -0.07 -0.01 0.00 4 1 0.01 0.29 -0.41 0.00 -0.28 0.40 -0.01 0.03 -0.05 5 1 -0.33 0.23 0.02 0.33 -0.23 -0.02 0.36 -0.27 -0.01 6 1 0.24 0.15 0.01 -0.25 -0.16 -0.01 0.44 0.31 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 11 1 0.33 -0.23 0.02 0.33 -0.23 0.02 -0.36 0.27 -0.01 12 1 -0.01 -0.29 -0.41 0.00 -0.28 -0.40 0.01 -0.03 -0.05 13 1 -0.24 -0.15 0.01 -0.25 -0.16 0.01 -0.44 -0.31 0.01 31 32 33 A' A' A" Frequencies -- 3128.2637 3451.5347 3535.9258 Red. masses -- 1.1027 1.0497 1.0921 Frc consts -- 6.3581 7.3679 8.0450 IR Inten -- 61.5334 4.0185 2.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.37 0.28 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.43 -0.31 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.08 8 1 0.00 0.00 0.00 0.01 -0.40 0.58 0.01 0.43 -0.56 9 1 0.00 0.00 0.00 0.01 -0.40 -0.58 -0.01 -0.43 -0.56 10 1 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.37 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.43 -0.31 0.01 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 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 -- 216.992676 227.833286 389.299153 X 0.000000 -0.554905 0.831914 Y 0.000000 0.831914 0.554905 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39916 0.38016 0.22249 Rotational constants (GHZ): 8.31706 7.92132 4.63587 Zero-point vibrational energy 318943.2 (Joules/Mol) 76.22925 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.20 380.93 429.19 523.53 582.57 (Kelvin) 685.66 1184.96 1268.70 1354.97 1399.22 1449.20 1504.78 1687.58 1751.17 1845.92 2008.63 2030.51 2069.99 2078.53 2180.44 2186.59 2194.97 2215.40 2441.52 4213.05 4375.05 4381.93 4466.80 4470.80 4491.95 4500.87 4965.98 5087.40 Zero-point correction= 0.121479 (Hartree/Particle) Thermal correction to Energy= 0.127005 Thermal correction to Enthalpy= 0.127949 Thermal correction to Gibbs Free Energy= 0.094029 Sum of electronic and zero-point Energies= -174.365789 Sum of electronic and thermal Energies= -174.360263 Sum of electronic and thermal Enthalpies= -174.359318 Sum of electronic and thermal Free Energies= -174.393239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.697 19.470 71.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.468 Vibrational 77.920 13.509 8.774 Vibration 1 0.645 1.816 1.990 Vibration 2 0.671 1.738 1.630 Vibration 3 0.691 1.677 1.426 Vibration 4 0.737 1.547 1.106 Vibration 5 0.770 1.460 0.945 Vibration 6 0.833 1.302 0.719 Q Log10(Q) Ln(Q) Total Bot 0.561891D-43 -43.250348 -99.587606 Total V=0 0.422681D+13 12.626013 29.072468 Vib (Bot) 0.633999D-55 -55.197911 -127.097887 Vib (Bot) 1 0.915913D+00 -0.038146 -0.087834 Vib (Bot) 2 0.731882D+00 -0.135559 -0.312136 Vib (Bot) 3 0.638144D+00 -0.195082 -0.449192 Vib (Bot) 4 0.502415D+00 -0.298938 -0.688330 Vib (Bot) 5 0.438608D+00 -0.357923 -0.824149 Vib (Bot) 6 0.351979D+00 -0.453484 -1.044185 Vib (V=0) 0.476924D+01 0.678449 1.562187 Vib (V=0) 1 0.154350D+01 0.188507 0.434054 Vib (V=0) 2 0.138637D+01 0.141879 0.326689 Vib (V=0) 3 0.131070D+01 0.117502 0.270558 Vib (V=0) 4 0.120882D+01 0.082360 0.189642 Vib (V=0) 5 0.116511D+01 0.066369 0.152819 Vib (V=0) 6 0.111146D+01 0.045896 0.105679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251544 16.697298 Rotational 0.496614D+05 4.696019 10.812984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035507 -0.000019720 0.000099024 2 6 0.000086505 -0.000024952 -0.000058646 3 6 -0.000105133 -0.000019720 -0.000003676 4 1 0.000018509 0.000001533 -0.000020376 5 1 0.000024042 0.000007017 0.000006278 6 1 0.000018658 -0.000008028 0.000001136 7 7 -0.000023305 0.000074064 0.000015800 8 1 -0.000006708 0.000004412 0.000009303 9 1 -0.000011126 0.000004412 0.000002787 10 1 -0.000000636 -0.000019542 0.000000431 11 1 0.000003068 0.000007017 -0.000024658 12 1 0.000025781 0.000001533 -0.000009651 13 1 0.000005852 -0.000008028 -0.000017753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105133 RMS 0.000034006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092773 RMS 0.000018907 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00216 0.00312 0.00364 0.03362 0.04226 Eigenvalues --- 0.04584 0.04666 0.04770 0.04834 0.05156 Eigenvalues --- 0.05508 0.12347 0.12738 0.12817 0.12910 Eigenvalues --- 0.14493 0.15224 0.15542 0.16369 0.18800 Eigenvalues --- 0.20797 0.28785 0.29521 0.30073 0.33388 Eigenvalues --- 0.33593 0.33879 0.33996 0.34503 0.34572 Eigenvalues --- 0.35622 0.43553 0.43898 Angle between quadratic step and forces= 35.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010109 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.47D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89267 -0.00005 0.00000 -0.00023 -0.00023 2.89244 R2 2.07084 0.00000 0.00000 0.00002 0.00002 2.07087 R3 2.07399 -0.00002 0.00000 -0.00006 -0.00006 2.07393 R4 2.07058 0.00000 0.00000 0.00003 0.00003 2.07061 R5 2.89267 -0.00005 0.00000 -0.00023 -0.00023 2.89244 R6 2.78161 0.00009 0.00000 0.00033 0.00033 2.78194 R7 2.09201 0.00002 0.00000 0.00005 0.00005 2.09205 R8 2.07399 -0.00002 0.00000 -0.00006 -0.00006 2.07393 R9 2.07084 0.00000 0.00000 0.00002 0.00002 2.07087 R10 2.07058 0.00000 0.00000 0.00003 0.00003 2.07061 R11 1.92726 0.00001 0.00000 0.00003 0.00003 1.92730 R12 1.92726 0.00001 0.00000 0.00003 0.00003 1.92730 A1 1.93650 0.00003 0.00000 0.00020 0.00020 1.93670 A2 1.94003 0.00002 0.00000 0.00020 0.00020 1.94023 A3 1.92323 0.00001 0.00000 0.00011 0.00011 1.92334 A4 1.87977 -0.00002 0.00000 -0.00012 -0.00012 1.87965 A5 1.89855 -0.00003 0.00000 -0.00028 -0.00028 1.89826 A6 1.88416 -0.00002 0.00000 -0.00013 -0.00013 1.88403 A7 1.94609 0.00000 0.00000 0.00004 0.00004 1.94613 A8 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A9 1.88100 0.00000 0.00000 -0.00002 -0.00002 1.88098 A10 1.89748 0.00000 0.00000 0.00001 0.00001 1.89749 A11 1.88100 0.00000 0.00000 -0.00002 -0.00002 1.88098 A12 1.96154 0.00000 0.00000 -0.00002 -0.00002 1.96152 A13 1.94003 0.00002 0.00000 0.00020 0.00020 1.94023 A14 1.93650 0.00003 0.00000 0.00020 0.00020 1.93670 A15 1.92323 0.00001 0.00000 0.00011 0.00011 1.92334 A16 1.87977 -0.00002 0.00000 -0.00012 -0.00012 1.87965 A17 1.88416 -0.00002 0.00000 -0.00013 -0.00013 1.88403 A18 1.89855 -0.00003 0.00000 -0.00028 -0.00028 1.89826 A19 1.91246 0.00001 0.00000 -0.00008 -0.00008 1.91238 A20 1.91246 0.00001 0.00000 -0.00008 -0.00008 1.91238 A21 1.84856 -0.00001 0.00000 -0.00011 -0.00011 1.84845 D1 1.04375 -0.00001 0.00000 -0.00014 -0.00014 1.04360 D2 3.13544 0.00000 0.00000 -0.00010 -0.00010 3.13534 D3 -1.01727 0.00000 0.00000 -0.00013 -0.00013 -1.01740 D4 3.13506 0.00000 0.00000 -0.00002 -0.00002 3.13504 D5 -1.05643 0.00000 0.00000 0.00002 0.00002 -1.05641 D6 1.07404 0.00001 0.00000 -0.00001 -0.00001 1.07404 D7 -1.06005 0.00000 0.00000 0.00001 0.00001 -1.06004 D8 1.03164 0.00000 0.00000 0.00005 0.00005 1.03169 D9 -3.12107 0.00001 0.00000 0.00002 0.00002 -3.12105 D10 -3.13506 0.00000 0.00000 0.00002 0.00002 -3.13504 D11 -1.04375 0.00001 0.00000 0.00014 0.00014 -1.04360 D12 1.06005 0.00000 0.00000 -0.00001 -0.00001 1.06004 D13 1.05643 0.00000 0.00000 -0.00002 -0.00002 1.05641 D14 -3.13544 0.00000 0.00000 0.00010 0.00010 -3.13534 D15 -1.03164 0.00000 0.00000 -0.00005 -0.00005 -1.03169 D16 -1.07404 -0.00001 0.00000 0.00001 0.00001 -1.07404 D17 1.01727 0.00000 0.00000 0.00013 0.00013 1.01740 D18 3.12107 -0.00001 0.00000 -0.00002 -0.00002 3.12105 D19 3.09136 0.00000 0.00000 -0.00014 -0.00014 3.09122 D20 1.07015 0.00000 0.00000 0.00008 0.00008 1.07023 D21 -1.07015 0.00000 0.00000 -0.00008 -0.00008 -1.07023 D22 -3.09136 0.00000 0.00000 0.00014 0.00014 -3.09122 D23 1.01061 0.00000 0.00000 -0.00011 -0.00011 1.01049 D24 -1.01061 0.00000 0.00000 0.00011 0.00011 -1.01049 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-5.369176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R6 R(2,7) 1.472 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0975 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0957 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0199 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.9533 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1556 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1929 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7029 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.7787 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9545 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.503 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.7177 -DE/DX = 0.0 ! ! A9 A(1,2,10) 107.7734 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.7177 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.7734 -DE/DX = 0.0 ! ! A12 A(7,2,10) 112.3879 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1556 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.9533 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.1929 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7029 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.9545 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.7787 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5758 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5758 -DE/DX = 0.0 ! ! A21 A(8,7,9) 105.9148 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 59.8022 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 179.6475 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -58.2854 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 179.6258 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) -60.5289 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 61.5382 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.7365 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 59.1087 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -178.8242 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.6258 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.8022 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.7365 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.5289 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.6475 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -59.1087 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -61.5382 -DE/DX = 0.0 ! ! D17 D(10,2,3,5) 58.2854 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 178.8242 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 177.1221 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 61.3152 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -61.3152 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) -177.1221 -DE/DX = 0.0 ! ! D23 D(10,2,7,8) 57.9035 -DE/DX = 0.0 ! ! D24 D(10,2,7,9) -57.9035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\22-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N isopropyl amine\\0,1\C,-0.0014027722,-0.0065599106,0.0071669 977\C,-0.0043821404,-0.0155014684,1.537874432\C,1.4186656424,-0.006559 9059,2.1017974175\H,1.4099425107,-0.0197111809,3.1991908316\H,1.980179 7993,-0.8843060277,1.7624820707\H,1.9477320916,0.8970347789,1.77903339 3\N,-0.7094572422,1.1849394675,2.0158847134\H,-0.7609899614,1.16813929 05,3.0343058097\H,-1.6745937768,1.1681392875,1.6867211977\H,-0.4933729 493,-0.9517324267,1.8693889563\H,0.5216838066,-0.8843060326,-0.3888298 253\H,-1.0240515913,-0.019711189,-0.3910010459\H,0.4942958918,0.897034 774,-0.3648152033\\Version=EM64L-G09RevD.01\State=1-A'\HF=-174.4872679 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-0.00002578,-0.00000153,0.00000965,-0.00000585,0.00000803,0.00001775\\ \@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 1 minutes 35.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:08:36 2019.