Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379187/Gau-25746.inp" -scrdir="/scratch/webmo-13362/379187/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25747. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-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 propyl amine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 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 1.53818 B2 1.53901 B3 1.45927 B4 1.02098 B5 1.01984 B6 1.11704 B7 1.11819 B8 1.11654 B9 1.11651 B10 1.11382 B11 1.11467 B12 1.11466 A1 112.63018 A2 111.50979 A3 83.14624 A4 82.54895 A5 108.32601 A6 110.04689 A7 109.36515 A8 109.73929 A9 112.18931 A10 111.42397 A11 111.47764 D1 -177.80458 D2 173.8353 D3 -57.71707 D4 -58.30837 D5 59.72899 D6 122.0847 D7 -121.59712 D8 -0.13905 D9 119.96685 D10 -120.20231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5382 estimate D2E/DX2 ! ! R2 R(1,11) 1.1138 estimate D2E/DX2 ! ! R3 R(1,12) 1.1147 estimate D2E/DX2 ! ! R4 R(1,13) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.539 estimate D2E/DX2 ! ! R6 R(2,9) 1.1165 estimate D2E/DX2 ! ! R7 R(2,10) 1.1165 estimate D2E/DX2 ! ! R8 R(3,4) 1.4593 estimate D2E/DX2 ! ! R9 R(3,7) 1.117 estimate D2E/DX2 ! ! R10 R(3,8) 1.1182 estimate D2E/DX2 ! ! R11 R(4,5) 1.021 estimate D2E/DX2 ! ! R12 R(4,6) 1.0198 estimate D2E/DX2 ! ! A1 A(2,1,11) 112.1893 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.424 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.4776 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.1222 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.0596 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.2881 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6302 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.3652 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.7393 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.5695 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.9795 estimate D2E/DX2 ! ! A12 A(9,2,10) 106.3619 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5098 estimate D2E/DX2 ! ! A14 A(2,3,7) 108.326 estimate D2E/DX2 ! ! A15 A(2,3,8) 110.0469 estimate D2E/DX2 ! ! A16 A(4,3,7) 108.6361 estimate D2E/DX2 ! ! A17 A(4,3,8) 110.0887 estimate D2E/DX2 ! ! A18 A(7,3,8) 108.1431 estimate D2E/DX2 ! ! A19 A(3,4,5) 83.1462 estimate D2E/DX2 ! ! A20 A(3,4,6) 82.549 estimate D2E/DX2 ! ! A21 A(5,4,6) 126.6316 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -0.139 estimate D2E/DX2 ! ! D2 D(11,1,2,9) 121.9457 estimate D2E/DX2 ! ! D3 D(11,1,2,10) -121.7362 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 119.9669 estimate D2E/DX2 ! ! D5 D(12,1,2,9) -117.9484 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -1.6303 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -120.2023 estimate D2E/DX2 ! ! D8 D(13,1,2,9) 1.8824 estimate D2E/DX2 ! ! D9 D(13,1,2,10) 118.2006 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.8046 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -58.3084 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 59.729 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 60.2262 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 179.7224 estimate D2E/DX2 ! ! D15 D(9,2,3,8) -62.2402 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -55.7771 estimate D2E/DX2 ! ! D17 D(10,2,3,7) 63.7191 estimate D2E/DX2 ! ! D18 D(10,2,3,8) -178.2435 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 173.8353 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -57.7171 estimate D2E/DX2 ! ! D21 D(7,3,4,5) 54.523 estimate D2E/DX2 ! ! D22 D(7,3,4,6) -177.0294 estimate D2E/DX2 ! ! D23 D(8,3,4,5) -63.7223 estimate D2E/DX2 ! ! D24 D(8,3,4,6) 64.7254 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 1.538179 3 6 0 1.420518 0.000000 2.130362 4 7 0 1.392368 -0.052008 3.588434 5 1 0 2.403848 -0.142286 3.482803 6 1 0 0.842381 0.799402 3.475825 7 1 0 1.959052 -0.902272 1.751324 8 1 0 1.978057 0.907212 1.789102 9 1 0 -0.559523 0.892485 1.908411 10 1 0 -0.550613 -0.895110 1.915270 11 1 0 1.031331 0.002503 -0.420655 12 1 0 -0.518305 -0.898931 -0.407152 13 1 0 -0.521796 0.896452 -0.408118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538179 0.000000 3 C 2.560530 1.539010 0.000000 4 N 3.849449 2.478899 1.459271 0.000000 5 H 4.234223 3.095204 1.678177 1.020979 0.000000 6 H 3.664698 2.259009 1.668399 1.019836 1.823459 7 H 2.778330 2.167351 1.117042 2.102154 1.942534 8 H 2.817202 2.190594 1.118186 2.121493 2.037490 9 H 2.179823 1.116542 2.183198 2.743069 3.511556 10 H 2.184641 1.116510 2.175510 2.699162 3.428227 11 H 1.113822 2.213748 2.580535 4.025682 4.140260 12 H 1.114670 2.204774 3.317542 4.509175 4.923742 13 H 1.114655 2.205441 3.319652 4.531670 4.977713 6 7 8 9 10 6 H 0.000000 7 H 2.667686 0.000000 8 H 2.036275 1.809978 0.000000 9 H 2.104944 3.096619 2.540426 0.000000 10 H 2.692050 2.515024 3.107805 1.787630 0.000000 11 H 3.981621 2.529185 2.568621 2.957605 2.960540 12 H 4.451215 3.285776 3.783848 2.927917 2.322649 13 H 4.117695 3.748760 3.328236 2.316839 2.934051 11 12 13 11 H 0.000000 12 H 1.792801 0.000000 13 H 1.792067 1.795387 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903474 0.160303 0.013012 2 6 0 -0.530931 -0.530722 -0.054856 3 6 0 0.638698 0.465837 0.031116 4 7 0 1.926857 -0.209523 -0.087235 5 1 0 2.288837 0.745118 -0.092662 6 1 0 1.581318 -0.724689 0.722255 7 1 0 0.540171 1.196288 -0.808238 8 1 0 0.589271 1.032751 0.993667 9 1 0 -0.449774 -1.274990 0.773483 10 1 0 -0.446361 -1.108671 -1.006390 11 1 0 -1.813284 1.265731 0.115453 12 1 0 -2.504126 -0.036264 -0.905175 13 1 0 -2.499805 -0.201117 0.882622 --------------------------------------------------------------------- Rotational constants (GHZ): 24.5343685 3.7719316 3.5227784 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6290747982 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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 canonical form, NReq=5684669. 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) = -174.416254508 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0095 ********************************************************************** 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 -- -14.30553 -10.21005 -10.18488 -10.18051 -0.91003 Alpha occ. eigenvalues -- -0.75978 -0.64192 -0.58517 -0.52144 -0.45996 Alpha occ. eigenvalues -- -0.41228 -0.40688 -0.37034 -0.34064 -0.32913 Alpha occ. eigenvalues -- -0.32302 -0.23714 Alpha virt. eigenvalues -- 0.06318 0.09650 0.11749 0.13064 0.15661 Alpha virt. eigenvalues -- 0.15950 0.16958 0.20041 0.23093 0.23971 Alpha virt. eigenvalues -- 0.24425 0.27789 0.53770 0.54651 0.55672 Alpha virt. eigenvalues -- 0.56003 0.65851 0.66671 0.68888 0.70243 Alpha virt. eigenvalues -- 0.75320 0.77745 0.81204 0.83541 0.84643 Alpha virt. eigenvalues -- 0.85167 0.86618 0.88915 0.92146 0.94261 Alpha virt. eigenvalues -- 0.94929 0.95775 0.99167 1.05491 1.25929 Alpha virt. eigenvalues -- 1.37916 1.39672 1.42947 1.64848 1.69224 Alpha virt. eigenvalues -- 1.83395 1.86118 1.90680 1.97882 2.02697 Alpha virt. eigenvalues -- 2.07362 2.08754 2.14239 2.20651 2.23746 Alpha virt. eigenvalues -- 2.27475 2.36907 2.43527 2.47031 2.60061 Alpha virt. eigenvalues -- 2.70788 2.78872 3.76662 4.13049 4.29228 Alpha virt. eigenvalues -- 4.49710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099433 0.327218 -0.032185 0.004439 -0.000625 -0.001302 2 C 0.327218 5.029589 0.369856 -0.059805 0.010701 -0.002333 3 C -0.032185 0.369856 5.183786 0.229851 -0.069051 -0.083373 4 N 0.004439 -0.059805 0.229851 6.986377 0.302365 0.300380 5 H -0.000625 0.010701 -0.069051 0.302365 0.457950 -0.008481 6 H -0.001302 -0.002333 -0.083373 0.300380 -0.008481 0.473789 7 H -0.004330 -0.023893 0.362277 -0.050571 -0.001193 0.013769 8 H 0.002204 -0.056212 0.365247 -0.047883 -0.012429 -0.017268 9 H -0.037929 0.377629 -0.046510 -0.004830 0.000164 0.014857 10 H -0.035044 0.376171 -0.035147 0.005897 -0.000210 -0.002479 11 H 0.380164 -0.042416 -0.009188 0.000202 -0.000046 0.000060 12 H 0.377407 -0.029776 0.002089 -0.000098 0.000009 0.000022 13 H 0.371981 -0.027279 0.002221 -0.000085 0.000011 0.000029 7 8 9 10 11 12 1 C -0.004330 0.002204 -0.037929 -0.035044 0.380164 0.377407 2 C -0.023893 -0.056212 0.377629 0.376171 -0.042416 -0.029776 3 C 0.362277 0.365247 -0.046510 -0.035147 -0.009188 0.002089 4 N -0.050571 -0.047883 -0.004830 0.005897 0.000202 -0.000098 5 H -0.001193 -0.012429 0.000164 -0.000210 -0.000046 0.000009 6 H 0.013769 -0.017268 0.014857 -0.002479 0.000060 0.000022 7 H 0.617194 -0.050892 0.005316 -0.006385 0.002482 0.000293 8 H -0.050892 0.693577 -0.006474 0.006191 0.003495 -0.000061 9 H 0.005316 -0.006474 0.612246 -0.036543 0.003453 0.003308 10 H -0.006385 0.006191 -0.036543 0.574086 0.003243 -0.009277 11 H 0.002482 0.003495 0.003453 0.003243 0.575014 -0.030239 12 H 0.000293 -0.000061 0.003308 -0.009277 -0.030239 0.568149 13 H 0.000006 0.000043 -0.009983 0.003162 -0.030897 -0.029733 13 1 C 0.371981 2 C -0.027279 3 C 0.002221 4 N -0.000085 5 H 0.000011 6 H 0.000029 7 H 0.000006 8 H 0.000043 9 H -0.009983 10 H 0.003162 11 H -0.030897 12 H -0.029733 13 H 0.577298 Mulliken charges: 1 1 C -0.451431 2 C -0.249450 3 C -0.239871 4 N -0.666237 5 H 0.320835 6 H 0.312329 7 H 0.135926 8 H 0.120463 9 H 0.125295 10 H 0.156336 11 H 0.144672 12 H 0.147905 13 H 0.143228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015626 2 C 0.032181 3 C 0.016518 4 N -0.033073 Electronic spatial extent (au): = 396.5398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7991 Y= 0.9662 Z= 1.0940 Tot= 1.6640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3606 YY= -26.8272 ZZ= -27.2780 XY= 3.2186 XZ= 2.2392 YZ= -1.3953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2053 YY= 1.3281 ZZ= 0.8772 XY= 3.2186 XZ= 2.2392 YZ= -1.3953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3365 YYY= 0.7394 ZZZ= 0.6543 XYY= 2.7913 XXY= 6.9273 XXZ= 3.4515 XZZ= -0.1256 YZZ= -0.6912 YYZ= 0.5808 XYZ= -2.3758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.9214 YYYY= -82.1144 ZZZZ= -51.4063 XXXY= 20.1624 XXXZ= 7.1829 YYYX= 1.7834 YYYZ= -1.6181 ZZZX= 2.6445 ZZZY= -1.2220 XXYY= -77.0118 XXZZ= -74.3847 YYZZ= -21.4260 XXYZ= -4.7947 YYXZ= 0.9458 ZZXY= 1.6832 N-N= 1.316290747982D+02 E-N=-6.670659420893D+02 KE= 1.727719786592D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004604791 0.001602962 -0.015791749 2 6 -0.004438399 -0.003206376 -0.000205110 3 6 -0.016816484 -0.034970858 -0.055372269 4 7 -0.013764229 -0.025375912 -0.038785569 5 1 0.007832597 0.032931707 0.054561618 6 1 0.024076310 0.024175005 0.056681953 7 1 -0.003645131 0.009328989 -0.003710333 8 1 -0.004103913 -0.007908777 -0.005846289 9 1 0.005075182 -0.007754971 -0.000931430 10 1 0.008222644 0.011039166 -0.000770433 11 1 -0.009786797 0.000078535 0.004424791 12 1 0.006030543 0.010271555 0.003283111 13 1 0.005922468 -0.010211026 0.002461709 ------------------------------------------------------------------- Cartesian Forces: Max 0.056681953 RMS 0.020649949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106426258 RMS 0.023460787 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 --- 0.00250 0.00261 0.00908 0.03437 0.04273 Eigenvalues --- 0.04749 0.05287 0.05362 0.05489 0.06245 Eigenvalues --- 0.08287 0.09233 0.12182 0.12728 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21898 Eigenvalues --- 0.21980 0.28607 0.28681 0.31748 0.31866 Eigenvalues --- 0.31917 0.31920 0.32111 0.32112 0.32199 Eigenvalues --- 0.37056 0.44182 0.44364 RFO step: Lambda=-1.15885852D-01 EMin= 2.49918548D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.07615265 RMS(Int)= 0.01171975 Iteration 2 RMS(Cart)= 0.00813245 RMS(Int)= 0.00864465 Iteration 3 RMS(Cart)= 0.00053262 RMS(Int)= 0.00863918 Iteration 4 RMS(Cart)= 0.00004721 RMS(Int)= 0.00863913 Iteration 5 RMS(Cart)= 0.00000422 RMS(Int)= 0.00863913 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00863913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90674 0.00562 0.00000 0.00707 0.00707 2.91381 R2 2.10482 -0.01074 0.00000 -0.01242 -0.01242 2.09240 R3 2.10642 -0.01229 0.00000 -0.01425 -0.01425 2.09218 R4 2.10639 -0.01189 0.00000 -0.01378 -0.01378 2.09261 R5 2.90831 -0.00302 0.00000 -0.00381 -0.00381 2.90450 R6 2.10996 -0.00905 0.00000 -0.01054 -0.01054 2.09942 R7 2.10990 -0.01317 0.00000 -0.01533 -0.01533 2.09456 R8 2.75762 0.07091 0.00000 0.07386 0.07386 2.83149 R9 2.11090 -0.00803 0.00000 -0.00937 -0.00937 2.10154 R10 2.11307 -0.00668 0.00000 -0.00781 -0.00781 2.10526 R11 1.92937 -0.00079 0.00000 -0.00072 -0.00072 1.92865 R12 1.92721 0.00094 0.00000 0.00085 0.00085 1.92806 A1 1.95807 -0.00152 0.00000 -0.00305 -0.00304 1.95503 A2 1.94472 0.00153 0.00000 0.00288 0.00288 1.94759 A3 1.94565 0.00284 0.00000 0.00540 0.00539 1.95105 A4 1.86963 -0.00040 0.00000 -0.00107 -0.00107 1.86857 A5 1.86854 -0.00087 0.00000 -0.00172 -0.00171 1.86683 A6 1.87253 -0.00181 0.00000 -0.00285 -0.00286 1.86967 A7 1.96577 0.00431 0.00000 0.00691 0.00692 1.97268 A8 1.90878 -0.00050 0.00000 0.00056 0.00057 1.90935 A9 1.91531 0.00182 0.00000 0.00568 0.00569 1.92101 A10 1.91235 -0.00205 0.00000 -0.00428 -0.00430 1.90805 A11 1.90205 -0.00403 0.00000 -0.00830 -0.00833 1.89372 A12 1.85637 0.00020 0.00000 -0.00105 -0.00108 1.85528 A13 1.94621 0.00548 0.00000 0.00970 0.00971 1.95592 A14 1.89065 -0.00376 0.00000 -0.00805 -0.00815 1.88250 A15 1.92068 -0.00587 0.00000 -0.01264 -0.01272 1.90796 A16 1.89606 0.00233 0.00000 0.00813 0.00815 1.90421 A17 1.92141 0.00314 0.00000 0.00934 0.00938 1.93079 A18 1.88745 -0.00154 0.00000 -0.00700 -0.00716 1.88030 A19 1.45118 0.10184 0.00000 0.19756 0.19120 1.64238 A20 1.44075 0.10643 0.00000 0.20577 0.19935 1.64010 A21 2.21014 0.00529 0.00000 -0.03200 -0.08224 2.12790 D1 -0.00243 -0.00023 0.00000 -0.00038 -0.00037 -0.00280 D2 2.12835 -0.00029 0.00000 -0.00078 -0.00077 2.12758 D3 -2.12470 0.00070 0.00000 0.00151 0.00150 -2.12319 D4 2.09382 -0.00072 0.00000 -0.00184 -0.00184 2.09198 D5 -2.05859 -0.00078 0.00000 -0.00224 -0.00224 -2.06083 D6 -0.02845 0.00021 0.00000 0.00005 0.00004 -0.02841 D7 -2.09793 -0.00005 0.00000 0.00015 0.00016 -2.09776 D8 0.03285 -0.00011 0.00000 -0.00024 -0.00024 0.03262 D9 2.06299 0.00088 0.00000 0.00205 0.00204 2.06503 D10 -3.10328 -0.00076 0.00000 -0.00245 -0.00245 -3.10572 D11 -1.01767 0.00302 0.00000 0.00828 0.00823 -1.00945 D12 1.04247 -0.00440 0.00000 -0.01213 -0.01206 1.03041 D13 1.05115 -0.00159 0.00000 -0.00480 -0.00479 1.04635 D14 3.13675 0.00219 0.00000 0.00592 0.00588 -3.14056 D15 -1.08630 -0.00523 0.00000 -0.01448 -0.01441 -1.10070 D16 -0.97349 0.00158 0.00000 0.00351 0.00349 -0.97001 D17 1.11211 0.00536 0.00000 0.01423 0.01416 1.12627 D18 -3.11094 -0.00206 0.00000 -0.00617 -0.00613 -3.11707 D19 3.03400 0.02495 0.00000 0.07072 0.05415 3.08814 D20 -1.00735 -0.02365 0.00000 -0.06737 -0.05080 -1.05815 D21 0.95161 0.02476 0.00000 0.06955 0.05296 1.00457 D22 -3.08975 -0.02384 0.00000 -0.06854 -0.05198 3.14146 D23 -1.11216 0.02342 0.00000 0.06778 0.05123 -1.06093 D24 1.12967 -0.02518 0.00000 -0.07031 -0.05372 1.07596 Item Value Threshold Converged? Maximum Force 0.106426 0.000450 NO RMS Force 0.023461 0.000300 NO Maximum Displacement 0.393487 0.001800 NO RMS Displacement 0.079810 0.001200 NO Predicted change in Energy=-4.672967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019500 -0.004664 -0.037667 2 6 0 -0.002440 -0.004331 1.504158 3 6 0 1.418652 -0.008320 2.089675 4 7 0 1.410310 -0.057725 3.587195 5 1 0 2.426944 -0.103743 3.664377 6 1 0 0.901183 0.821134 3.684049 7 1 0 1.946034 -0.906014 1.698841 8 1 0 1.968076 0.891517 1.729756 9 1 0 -0.551998 0.885437 1.879049 10 1 0 -0.544599 -0.890459 1.890657 11 1 0 1.002360 -0.004868 -0.464050 12 1 0 -0.539149 -0.896038 -0.439113 13 1 0 -0.538556 0.885518 -0.443142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541920 0.000000 3 C 2.567855 1.536994 0.000000 4 N 3.897024 2.517490 1.498358 0.000000 5 H 4.438472 3.252435 1.872283 1.020597 0.000000 6 H 3.921833 2.499970 1.870240 1.020286 1.784301 7 H 2.773304 2.155803 1.112086 2.138335 2.176750 8 H 2.806668 2.176321 1.114054 2.159223 2.223479 9 H 2.179366 1.110966 2.174081 2.767303 3.611089 10 H 2.186045 1.108396 2.161512 2.719073 3.548954 11 H 1.107248 2.209856 2.587435 4.072076 4.368423 12 H 1.107132 2.204428 3.319005 4.551298 5.124848 13 H 1.107363 2.207086 3.323367 4.575084 5.161834 6 7 8 9 10 6 H 0.000000 7 H 2.831220 0.000000 8 H 2.227661 1.797932 0.000000 9 H 2.318166 3.079275 2.524500 0.000000 10 H 2.869860 2.498057 3.084618 1.775949 0.000000 11 H 4.230750 2.526001 2.559082 2.949371 2.953302 12 H 4.692942 3.278274 3.766368 2.923645 2.329783 13 H 4.371579 3.737762 3.317337 2.322230 2.932703 11 12 13 11 H 0.000000 12 H 1.780745 0.000000 13 H 1.779788 1.781561 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931146 0.147595 0.018478 2 6 0 -0.546099 -0.525754 -0.057444 3 6 0 0.615464 0.477055 0.029120 4 7 0 1.949164 -0.194222 -0.096212 5 1 0 2.474580 0.679990 -0.060022 6 1 0 1.813165 -0.776491 0.730499 7 1 0 0.496907 1.208681 -0.799978 8 1 0 0.547187 1.038138 0.989141 9 1 0 -0.451805 -1.269207 0.762697 10 1 0 -0.450716 -1.093590 -1.004548 11 1 0 -1.852912 1.246822 0.126078 12 1 0 -2.529590 -0.047857 -0.892239 13 1 0 -2.520277 -0.220306 0.880932 --------------------------------------------------------------------- Rotational constants (GHZ): 24.7246606 3.6549755 3.4224622 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2104715671 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.47D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003986 -0.001609 -0.002784 Ang= -0.59 deg. 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 canonical form, NReq=5684669. 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) = -174.458716752 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002282085 0.000849488 -0.009855118 2 6 -0.003302346 -0.000807561 0.004808013 3 6 -0.008257977 -0.015952263 -0.012295114 4 7 -0.009605356 -0.016379190 -0.051935651 5 1 -0.003674835 0.022380692 0.031578098 6 1 0.021638907 0.007654610 0.031435126 7 1 -0.001963919 0.007484878 0.002702904 8 1 -0.002510658 -0.006256438 -0.002214202 9 1 0.003482076 -0.005842832 -0.000672815 10 1 0.004636769 0.006927405 -0.000625961 11 1 -0.005937937 0.000030965 0.002858964 12 1 0.003929217 0.006296076 0.002235102 13 1 0.003848144 -0.006385830 0.001980656 ------------------------------------------------------------------- Cartesian Forces: Max 0.051935651 RMS 0.013486126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056770007 RMS 0.011783298 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-4.67D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8437D-01 Trust test= 9.09D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00261 0.00908 0.03400 0.04210 Eigenvalues --- 0.04739 0.05289 0.05324 0.05536 0.06828 Eigenvalues --- 0.08359 0.09279 0.12231 0.12690 0.15246 Eigenvalues --- 0.16000 0.16000 0.16000 0.16160 0.21914 Eigenvalues --- 0.22283 0.28600 0.28685 0.31607 0.31783 Eigenvalues --- 0.31901 0.31923 0.32062 0.32111 0.32188 Eigenvalues --- 0.44111 0.44321 0.47509 RFO step: Lambda=-8.07829543D-03 EMin= 2.49930914D-03 Quartic linear search produced a step of 0.69143. Iteration 1 RMS(Cart)= 0.05346707 RMS(Int)= 0.01528920 Iteration 2 RMS(Cart)= 0.01234191 RMS(Int)= 0.01182075 Iteration 3 RMS(Cart)= 0.00124896 RMS(Int)= 0.01179250 Iteration 4 RMS(Cart)= 0.00009793 RMS(Int)= 0.01179232 Iteration 5 RMS(Cart)= 0.00000842 RMS(Int)= 0.01179232 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.01179232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91381 0.00278 0.00489 0.00176 0.00665 2.92046 R2 2.09240 -0.00658 -0.00859 -0.01025 -0.01883 2.07356 R3 2.09218 -0.00772 -0.00985 -0.01277 -0.02262 2.06956 R4 2.09261 -0.00766 -0.00953 -0.01338 -0.02291 2.06970 R5 2.90450 -0.00431 -0.00263 -0.01801 -0.02065 2.88385 R6 2.09942 -0.00663 -0.00729 -0.01456 -0.02184 2.07758 R7 2.09456 -0.00803 -0.01060 -0.01237 -0.02297 2.07159 R8 2.83149 0.01057 0.05107 -0.09335 -0.04228 2.78921 R9 2.10154 -0.00792 -0.00648 -0.02406 -0.03053 2.07100 R10 2.10526 -0.00558 -0.00540 -0.01454 -0.01994 2.08532 R11 1.92865 -0.00228 -0.00050 -0.00771 -0.00821 1.92044 R12 1.92806 -0.00122 0.00059 -0.00637 -0.00579 1.92228 A1 1.95503 -0.00098 -0.00210 -0.00311 -0.00521 1.94982 A2 1.94759 0.00078 0.00199 0.00083 0.00281 1.95041 A3 1.95105 0.00129 0.00373 -0.00063 0.00309 1.95413 A4 1.86857 -0.00015 -0.00074 0.00016 -0.00058 1.86799 A5 1.86683 -0.00030 -0.00118 0.00057 -0.00061 1.86622 A6 1.86967 -0.00073 -0.00198 0.00244 0.00044 1.87010 A7 1.97268 0.00050 0.00478 -0.01190 -0.00710 1.96558 A8 1.90935 0.00056 0.00039 0.00754 0.00792 1.91728 A9 1.92101 0.00156 0.00394 0.00497 0.00889 1.92990 A10 1.90805 -0.00073 -0.00297 0.00051 -0.00246 1.90559 A11 1.89372 -0.00155 -0.00576 0.00246 -0.00330 1.89042 A12 1.85528 -0.00041 -0.00075 -0.00314 -0.00397 1.85131 A13 1.95592 -0.00173 0.00671 -0.03767 -0.03091 1.92501 A14 1.88250 0.00185 -0.00563 0.04117 0.03452 1.91702 A15 1.90796 -0.00150 -0.00879 0.02470 0.01570 1.92366 A16 1.90421 -0.00046 0.00564 -0.04941 -0.04340 1.86080 A17 1.93079 0.00346 0.00649 0.01428 0.02110 1.95189 A18 1.88030 -0.00167 -0.00495 0.00904 0.00356 1.88386 A19 1.64238 0.05659 0.13220 0.10803 0.21334 1.85572 A20 1.64010 0.05677 0.13784 0.08689 0.19716 1.83726 A21 2.12790 -0.02656 -0.05686 -0.05652 -0.17870 1.94920 D1 -0.00280 -0.00009 -0.00026 -0.00009 -0.00035 -0.00315 D2 2.12758 -0.00029 -0.00054 -0.00210 -0.00266 2.12492 D3 -2.12319 0.00044 0.00104 0.00136 0.00241 -2.12078 D4 2.09198 -0.00041 -0.00127 -0.00146 -0.00273 2.08925 D5 -2.06083 -0.00061 -0.00155 -0.00347 -0.00504 -2.06587 D6 -0.02841 0.00012 0.00003 -0.00001 0.00003 -0.02839 D7 -2.09776 0.00008 0.00011 0.00179 0.00191 -2.09585 D8 0.03262 -0.00012 -0.00016 -0.00022 -0.00040 0.03222 D9 2.06503 0.00061 0.00141 0.00324 0.00467 2.06970 D10 -3.10572 0.00051 -0.00169 0.02471 0.02317 -3.08255 D11 -1.00945 0.00010 0.00569 -0.03237 -0.02709 -1.03653 D12 1.03041 -0.00166 -0.00834 0.01459 0.00651 1.03692 D13 1.04635 -0.00002 -0.00331 0.02277 0.01961 1.06597 D14 -3.14056 -0.00043 0.00407 -0.03431 -0.03065 3.11198 D15 -1.10070 -0.00219 -0.00996 0.01265 0.00295 -1.09775 D16 -0.97001 0.00171 0.00241 0.02488 0.02743 -0.94258 D17 1.12627 0.00131 0.00979 -0.03220 -0.02283 1.10343 D18 -3.11707 -0.00046 -0.00424 0.01476 0.01077 -3.10630 D19 3.08814 0.00667 0.03744 0.00434 0.02319 3.11133 D20 -1.05815 -0.00561 -0.03512 -0.02776 -0.04340 -1.10156 D21 1.00457 0.00575 0.03662 0.00917 0.02624 1.03081 D22 3.14146 -0.00653 -0.03594 -0.02293 -0.04035 3.10111 D23 -1.06093 0.00601 0.03542 0.01995 0.03640 -1.02453 D24 1.07596 -0.00627 -0.03714 -0.01215 -0.03019 1.04577 Item Value Threshold Converged? Maximum Force 0.056770 0.000450 NO RMS Force 0.011783 0.000300 NO Maximum Displacement 0.275579 0.001800 NO RMS Displacement 0.061881 0.001200 NO Predicted change in Energy=-2.238058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036582 -0.010634 -0.056502 2 6 0 0.004309 0.003269 1.488333 3 6 0 1.428020 0.003853 2.037817 4 7 0 1.407806 -0.064392 3.512086 5 1 0 2.379013 -0.090007 3.810207 6 1 0 0.944598 0.789639 3.813440 7 1 0 1.961238 -0.888231 1.690076 8 1 0 1.976287 0.890316 1.675458 9 1 0 -0.529797 0.886028 1.868019 10 1 0 -0.521691 -0.868094 1.895504 11 1 0 0.971721 -0.014477 -0.489327 12 1 0 -0.553931 -0.896087 -0.440821 13 1 0 -0.553673 0.866263 -0.460505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545440 0.000000 3 C 2.555669 1.526069 0.000000 4 N 3.850191 2.463728 1.475986 0.000000 5 H 4.559917 3.322501 2.013595 1.016255 0.000000 6 H 4.071806 2.628429 2.000999 1.017225 1.682657 7 H 2.794996 2.159872 1.095928 2.074781 2.303617 8 H 2.804112 2.170384 1.103503 2.146588 2.383353 9 H 2.179690 1.099406 2.154092 2.713035 3.631241 10 H 2.186527 1.096238 2.140541 2.642391 3.561683 11 H 1.097282 2.201668 2.568074 4.025415 4.524618 12 H 1.095161 2.200480 3.298738 4.490613 5.227156 13 H 1.095239 2.203196 3.303403 4.527140 5.268214 6 7 8 9 10 6 H 0.000000 7 H 2.890931 0.000000 8 H 2.376023 1.778671 0.000000 9 H 2.442907 3.063482 2.513475 0.000000 10 H 2.928576 2.491494 3.062731 1.754356 0.000000 11 H 4.377344 2.548017 2.552274 2.936417 2.940470 12 H 4.815184 3.296492 3.751251 2.916721 2.336715 13 H 4.529602 3.745401 3.311136 2.328731 2.925713 11 12 13 11 H 0.000000 12 H 1.762727 0.000000 13 H 1.761636 1.762460 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931858 0.135534 0.012526 2 6 0 -0.535145 -0.523297 -0.046781 3 6 0 0.598267 0.495010 0.038736 4 7 0 1.903718 -0.178821 -0.103686 5 1 0 2.608231 0.552700 -0.067457 6 1 0 1.970590 -0.804867 0.695276 7 1 0 0.521318 1.207627 -0.790308 8 1 0 0.530309 1.062915 0.982444 9 1 0 -0.430180 -1.250189 0.771329 10 1 0 -0.417021 -1.092941 -0.975916 11 1 0 -1.862462 1.226318 0.109490 12 1 0 -2.516020 -0.069611 -0.890828 13 1 0 -2.518370 -0.223691 0.864882 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0163280 3.7012965 3.4619177 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8432040140 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.36D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001921 -0.000756 -0.001468 Ang= 0.29 deg. 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 canonical form, NReq=5684669. 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) = -174.477432282 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158774 0.000646038 -0.001554780 2 6 -0.000230202 -0.000677418 -0.003985606 3 6 -0.001647639 -0.003584250 0.008469808 4 7 -0.004925881 -0.005425209 -0.015297848 5 1 -0.001459563 0.007126555 0.009108350 6 1 0.007306616 0.001833702 0.010226407 7 1 0.000601409 0.000258284 -0.003715762 8 1 -0.000013070 -0.000466659 -0.004754399 9 1 0.000561395 -0.000180198 0.000612108 10 1 0.000886321 0.000498060 0.000770152 11 1 -0.000198799 0.000022848 0.000472085 12 1 0.000194350 0.000042684 -0.000052973 13 1 0.000083839 -0.000094437 -0.000297543 ------------------------------------------------------------------- Cartesian Forces: Max 0.015297848 RMS 0.004334181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014032944 RMS 0.003179500 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.87D-02 DEPred=-2.24D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1164D+00 Trust test= 8.36D-01 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00261 0.00908 0.03427 0.04268 Eigenvalues --- 0.04418 0.04735 0.05289 0.05319 0.05578 Eigenvalues --- 0.08300 0.09314 0.12190 0.12502 0.15960 Eigenvalues --- 0.15999 0.16000 0.16026 0.16662 0.21919 Eigenvalues --- 0.22118 0.28611 0.28691 0.31729 0.31772 Eigenvalues --- 0.31907 0.31923 0.32072 0.32111 0.32186 Eigenvalues --- 0.44189 0.44364 0.47184 RFO step: Lambda=-1.20244846D-03 EMin= 2.49952945D-03 Quartic linear search produced a step of 0.31396. Iteration 1 RMS(Cart)= 0.02771740 RMS(Int)= 0.00195703 Iteration 2 RMS(Cart)= 0.00080828 RMS(Int)= 0.00175734 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00175734 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92046 0.00145 0.00209 0.00336 0.00545 2.92590 R2 2.07356 -0.00037 -0.00591 0.00490 -0.00101 2.07255 R3 2.06956 -0.00011 -0.00710 0.00707 -0.00004 2.06952 R4 2.06970 0.00000 -0.00719 0.00737 0.00018 2.06988 R5 2.88385 0.00134 -0.00648 0.01000 0.00352 2.88737 R6 2.07758 -0.00020 -0.00686 0.00534 -0.00152 2.07605 R7 2.07159 -0.00054 -0.00721 0.00571 -0.00150 2.07009 R8 2.78921 0.00385 -0.01327 -0.00454 -0.01782 2.77139 R9 2.07100 0.00126 -0.00959 0.01206 0.00248 2.07348 R10 2.08532 0.00118 -0.00626 0.00994 0.00368 2.08899 R11 1.92044 0.00110 -0.00258 0.00449 0.00191 1.92235 R12 1.92228 0.00124 -0.00182 0.00413 0.00231 1.92459 A1 1.94982 -0.00066 -0.00164 -0.00416 -0.00580 1.94402 A2 1.95041 0.00015 0.00088 -0.00035 0.00052 1.95093 A3 1.95413 0.00056 0.00097 0.00227 0.00324 1.95737 A4 1.86799 0.00012 -0.00018 0.00031 0.00013 1.86811 A5 1.86622 0.00001 -0.00019 0.00068 0.00050 1.86671 A6 1.87010 -0.00019 0.00014 0.00142 0.00155 1.87165 A7 1.96558 0.00210 -0.00223 0.01142 0.00920 1.97478 A8 1.91728 -0.00032 0.00249 -0.00107 0.00144 1.91872 A9 1.92990 0.00029 0.00279 0.00502 0.00782 1.93772 A10 1.90559 -0.00107 -0.00077 -0.00886 -0.00966 1.89593 A11 1.89042 -0.00141 -0.00104 -0.00721 -0.00831 1.88210 A12 1.85131 0.00027 -0.00125 -0.00021 -0.00155 1.84977 A13 1.92501 0.00110 -0.00971 0.01341 0.00376 1.92877 A14 1.91702 -0.00155 0.01084 -0.02322 -0.01287 1.90415 A15 1.92366 -0.00257 0.00493 -0.02553 -0.02096 1.90271 A16 1.86080 0.00152 -0.01363 0.02845 0.01494 1.87575 A17 1.95189 0.00243 0.00662 0.03096 0.03772 1.98961 A18 1.88386 -0.00091 0.00112 -0.02414 -0.02383 1.86002 A19 1.85572 0.01179 0.06698 -0.00692 0.05562 1.91134 A20 1.83726 0.01403 0.06190 0.00960 0.06701 1.90428 A21 1.94920 -0.01256 -0.05610 -0.03202 -0.09771 1.85149 D1 -0.00315 0.00002 -0.00011 -0.00351 -0.00361 -0.00676 D2 2.12492 -0.00014 -0.00083 -0.00782 -0.00866 2.11627 D3 -2.12078 0.00017 0.00076 -0.00574 -0.00500 -2.12578 D4 2.08925 -0.00017 -0.00086 -0.00623 -0.00707 2.08217 D5 -2.06587 -0.00033 -0.00158 -0.01053 -0.01212 -2.07798 D6 -0.02839 -0.00002 0.00001 -0.00845 -0.00846 -0.03685 D7 -2.09585 0.00008 0.00060 -0.00307 -0.00245 -2.09830 D8 0.03222 -0.00008 -0.00012 -0.00737 -0.00750 0.02473 D9 2.06970 0.00023 0.00147 -0.00530 -0.00384 2.06586 D10 -3.08255 -0.00012 0.00728 -0.02941 -0.02212 -3.10467 D11 -1.03653 0.00147 -0.00850 -0.00063 -0.00942 -1.04596 D12 1.03692 -0.00218 0.00205 -0.06036 -0.05804 0.97888 D13 1.06597 -0.00037 0.00616 -0.02944 -0.02323 1.04273 D14 3.11198 0.00122 -0.00962 -0.00066 -0.01054 3.10144 D15 -1.09775 -0.00244 0.00093 -0.06039 -0.05915 -1.15690 D16 -0.94258 0.00064 0.00861 -0.02062 -0.01203 -0.95461 D17 1.10343 0.00222 -0.00717 0.00816 0.00067 1.10410 D18 -3.10630 -0.00143 0.00338 -0.05157 -0.04795 3.12894 D19 3.11133 0.00111 0.00728 0.00846 0.01313 3.12446 D20 -1.10156 -0.00093 -0.01363 -0.02677 -0.03767 -1.13923 D21 1.03081 0.00147 0.00824 0.01214 0.01762 1.04843 D22 3.10111 -0.00057 -0.01267 -0.02309 -0.03319 3.06792 D23 -1.02453 0.00030 0.01143 0.00700 0.01579 -1.00874 D24 1.04577 -0.00173 -0.00948 -0.02824 -0.03501 1.01076 Item Value Threshold Converged? Maximum Force 0.014033 0.000450 NO RMS Force 0.003180 0.000300 NO Maximum Displacement 0.093882 0.001800 NO RMS Displacement 0.027617 0.001200 NO Predicted change in Energy=-1.789320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041074 -0.004921 -0.066094 2 6 0 0.005268 -0.005311 1.481534 3 6 0 1.427546 -0.003112 2.039826 4 7 0 1.404395 -0.054300 3.505307 5 1 0 2.357757 -0.068580 3.859887 6 1 0 0.983443 0.801670 3.862173 7 1 0 1.953081 -0.899414 1.687135 8 1 0 1.974473 0.865237 1.628905 9 1 0 -0.526523 0.872946 1.872412 10 1 0 -0.514189 -0.878979 1.890027 11 1 0 0.967705 0.003795 -0.496377 12 1 0 -0.549218 -0.892515 -0.457632 13 1 0 -0.565346 0.870929 -0.463318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548321 0.000000 3 C 2.567440 1.527930 0.000000 4 N 3.853145 2.460816 1.466558 0.000000 5 H 4.601279 3.345858 2.045043 1.017265 0.000000 6 H 4.139021 2.697310 2.041041 1.018449 1.626678 7 H 2.801889 2.153059 1.097240 2.078707 2.361122 8 H 2.773558 2.158087 1.105448 2.165970 2.448715 9 H 2.182685 1.098601 2.147997 2.693432 3.627064 10 H 2.194134 1.095445 2.135397 2.640112 3.575635 11 H 1.096748 2.199659 2.577562 4.025860 4.573240 12 H 1.095142 2.203395 3.306952 4.497121 5.269757 13 H 1.095335 2.208132 3.316820 4.526137 5.302576 6 7 8 9 10 6 H 0.000000 7 H 2.926546 0.000000 8 H 2.444109 1.765741 0.000000 9 H 2.498844 3.053526 2.512834 0.000000 10 H 2.992798 2.475683 3.050232 1.752057 0.000000 11 H 4.431005 2.560171 2.504493 2.932457 2.944525 12 H 4.886719 3.295690 3.716496 2.923435 2.347960 13 H 4.594933 3.755135 3.290609 2.336054 2.933092 11 12 13 11 H 0.000000 12 H 1.762364 0.000000 13 H 1.761607 1.763526 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939243 0.129673 0.020109 2 6 0 -0.536013 -0.520578 -0.053495 3 6 0 0.601963 0.495645 0.029411 4 7 0 1.900070 -0.175163 -0.096003 5 1 0 2.645153 0.516220 -0.055145 6 1 0 2.038261 -0.786641 0.706641 7 1 0 0.514099 1.201984 -0.805633 8 1 0 0.489489 1.087573 0.956226 9 1 0 -0.417032 -1.247919 0.761209 10 1 0 -0.413415 -1.086492 -0.983392 11 1 0 -1.870091 1.219006 0.127012 12 1 0 -2.526322 -0.067431 -0.883121 13 1 0 -2.520873 -0.238606 0.872070 --------------------------------------------------------------------- Rotational constants (GHZ): 25.2035086 3.6827468 3.4479464 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7326888047 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.41D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001166 -0.000316 -0.001130 Ang= 0.19 deg. 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 canonical form, NReq=5684669. 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) = -174.479292945 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024912 -0.000122466 0.000799613 2 6 -0.001234552 -0.000091951 -0.002045072 3 6 -0.000026566 -0.000598272 0.000768340 4 7 -0.000433353 -0.000740369 -0.001019529 5 1 0.001103120 0.000099845 0.001217601 6 1 -0.000149393 0.001032431 0.000983607 7 1 0.000488653 -0.000243509 -0.000633860 8 1 0.000443852 0.000524119 -0.000532433 9 1 -0.000194302 0.000157553 0.000228313 10 1 -0.000298872 0.000024702 -0.000029382 11 1 0.000127487 0.000040922 -0.000057513 12 1 0.000134352 0.000077112 0.000096330 13 1 0.000064485 -0.000160118 0.000223984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045072 RMS 0.000633557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623726 RMS 0.000493972 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.86D-03 DEPred=-1.79D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.7074D-01 Trust test= 1.04D+00 RLast= 1.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00261 0.00906 0.03379 0.03720 Eigenvalues --- 0.04280 0.04714 0.05268 0.05355 0.05575 Eigenvalues --- 0.08404 0.09267 0.12247 0.12547 0.15683 Eigenvalues --- 0.15998 0.16000 0.16031 0.16343 0.21938 Eigenvalues --- 0.22096 0.28672 0.28859 0.31753 0.31795 Eigenvalues --- 0.31902 0.31921 0.32073 0.32112 0.32190 Eigenvalues --- 0.44223 0.44416 0.47484 RFO step: Lambda=-5.14348740D-05 EMin= 2.51187863D-03 Quartic linear search produced a step of 0.05860. Iteration 1 RMS(Cart)= 0.00696865 RMS(Int)= 0.00003375 Iteration 2 RMS(Cart)= 0.00003077 RMS(Int)= 0.00001996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92590 -0.00108 0.00032 -0.00427 -0.00395 2.92196 R2 2.07255 0.00014 -0.00006 0.00059 0.00053 2.07308 R3 2.06952 -0.00016 0.00000 -0.00041 -0.00042 2.06910 R4 2.06988 -0.00024 0.00001 -0.00069 -0.00068 2.06921 R5 2.88737 0.00162 0.00021 0.00582 0.00603 2.89340 R6 2.07605 0.00031 -0.00009 0.00113 0.00104 2.07709 R7 2.07009 0.00011 -0.00009 0.00055 0.00046 2.07055 R8 2.77139 0.00115 -0.00104 0.00265 0.00161 2.77300 R9 2.07348 0.00064 0.00015 0.00202 0.00217 2.07565 R10 2.08899 0.00083 0.00022 0.00264 0.00285 2.09184 R11 1.92235 0.00146 0.00011 0.00339 0.00350 1.92585 R12 1.92459 0.00127 0.00014 0.00290 0.00304 1.92763 A1 1.94402 0.00005 -0.00034 0.00071 0.00037 1.94440 A2 1.95093 -0.00003 0.00003 -0.00024 -0.00021 1.95072 A3 1.95737 -0.00020 0.00019 -0.00173 -0.00154 1.95583 A4 1.86811 0.00001 0.00001 0.00031 0.00032 1.86843 A5 1.86671 0.00007 0.00003 0.00043 0.00046 1.86717 A6 1.87165 0.00012 0.00009 0.00063 0.00072 1.87236 A7 1.97478 -0.00048 0.00054 -0.00267 -0.00213 1.97265 A8 1.91872 0.00023 0.00008 0.00134 0.00142 1.92014 A9 1.93772 0.00001 0.00046 -0.00116 -0.00070 1.93702 A10 1.89593 0.00010 -0.00057 0.00109 0.00053 1.89646 A11 1.88210 0.00031 -0.00049 0.00278 0.00229 1.88439 A12 1.84977 -0.00016 -0.00009 -0.00124 -0.00133 1.84843 A13 1.92877 0.00064 0.00022 0.00361 0.00383 1.93260 A14 1.90415 -0.00026 -0.00075 -0.00045 -0.00122 1.90293 A15 1.90271 -0.00025 -0.00123 -0.00066 -0.00191 1.90080 A16 1.87575 0.00008 0.00088 0.00174 0.00262 1.87837 A17 1.98961 -0.00013 0.00221 -0.00159 0.00062 1.99024 A18 1.86002 -0.00011 -0.00140 -0.00284 -0.00428 1.85574 A19 1.91134 0.00109 0.00326 0.00495 0.00816 1.91951 A20 1.90428 0.00073 0.00393 0.00186 0.00574 1.91002 A21 1.85149 -0.00075 -0.00573 0.00329 -0.00254 1.84896 D1 -0.00676 -0.00001 -0.00021 -0.01061 -0.01082 -0.01758 D2 2.11627 -0.00003 -0.00051 -0.01007 -0.01058 2.10568 D3 -2.12578 -0.00008 -0.00029 -0.01147 -0.01177 -2.13755 D4 2.08217 0.00002 -0.00041 -0.00989 -0.01030 2.07187 D5 -2.07798 -0.00001 -0.00071 -0.00936 -0.01007 -2.08805 D6 -0.03685 -0.00006 -0.00050 -0.01075 -0.01125 -0.04810 D7 -2.09830 0.00001 -0.00014 -0.01047 -0.01061 -2.10891 D8 0.02473 -0.00002 -0.00044 -0.00993 -0.01037 0.01436 D9 2.06586 -0.00007 -0.00022 -0.01133 -0.01155 2.05431 D10 -3.10467 -0.00002 -0.00130 0.00434 0.00305 -3.10162 D11 -1.04596 0.00029 -0.00055 0.00833 0.00776 -1.03819 D12 0.97888 -0.00013 -0.00340 0.00432 0.00094 0.97982 D13 1.04273 -0.00007 -0.00136 0.00364 0.00228 1.04501 D14 3.10144 0.00024 -0.00062 0.00763 0.00700 3.10844 D15 -1.15690 -0.00018 -0.00347 0.00362 0.00017 -1.15673 D16 -0.95461 -0.00010 -0.00070 0.00310 0.00239 -0.95222 D17 1.10410 0.00022 0.00004 0.00709 0.00711 1.11121 D18 3.12894 -0.00020 -0.00281 0.00308 0.00028 3.12922 D19 3.12446 -0.00012 0.00077 -0.01037 -0.00963 3.11483 D20 -1.13923 0.00000 -0.00221 -0.00265 -0.00483 -1.14406 D21 1.04843 -0.00021 0.00103 -0.01293 -0.01192 1.03651 D22 3.06792 -0.00009 -0.00194 -0.00520 -0.00712 3.06080 D23 -1.00874 -0.00005 0.00093 -0.00961 -0.00871 -1.01745 D24 1.01076 0.00008 -0.00205 -0.00189 -0.00391 1.00685 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.018064 0.001800 NO RMS Displacement 0.006965 0.001200 NO Predicted change in Energy=-3.166828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040592 -0.006473 -0.066378 2 6 0 0.001150 -0.002994 1.479288 3 6 0 1.425950 -0.002098 2.039892 4 7 0 1.407181 -0.053622 3.506275 5 1 0 2.360356 -0.078139 3.866075 6 1 0 0.992185 0.803958 3.870757 7 1 0 1.952039 -0.897577 1.682400 8 1 0 1.973609 0.866442 1.626297 9 1 0 -0.530249 0.877139 1.868016 10 1 0 -0.522289 -0.874537 1.887887 11 1 0 0.969429 0.010255 -0.494222 12 1 0 -0.540066 -0.899069 -0.457085 13 1 0 -0.571385 0.864160 -0.465416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546233 0.000000 3 C 2.566541 1.531121 0.000000 4 N 3.855142 2.467421 1.467408 0.000000 5 H 4.608022 3.356821 2.052764 1.019116 0.000000 6 H 4.150236 2.711540 2.046936 1.020055 1.627885 7 H 2.796938 2.155806 1.098386 2.082222 2.367833 8 H 2.772027 2.160584 1.106957 2.168335 2.461384 9 H 2.182296 1.099149 2.151584 2.702563 3.641482 10 H 2.191967 1.095687 2.140068 2.648761 3.585682 11 H 1.097029 2.198290 2.574936 4.024883 4.577628 12 H 1.094921 2.201227 3.302221 4.496084 5.270301 13 H 1.094978 2.204909 3.319084 4.531157 5.314588 6 7 8 9 10 6 H 0.000000 7 H 2.933504 0.000000 8 H 2.450449 1.765042 0.000000 9 H 2.516771 3.057094 2.515522 0.000000 10 H 3.007117 2.482952 3.054332 1.751807 0.000000 11 H 4.436612 2.554871 2.497606 2.929282 2.946612 12 H 4.896765 3.284506 3.711612 2.925936 2.345167 13 H 4.609857 3.752932 3.294278 2.333831 2.926348 11 12 13 11 H 0.000000 12 H 1.762618 0.000000 13 H 1.761844 1.763527 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938933 0.131467 0.019195 2 6 0 -0.539827 -0.522877 -0.052709 3 6 0 0.601857 0.493940 0.030795 4 7 0 1.902368 -0.173695 -0.096560 5 1 0 2.652272 0.515682 -0.064929 6 1 0 2.050037 -0.785239 0.706385 7 1 0 0.510021 1.204699 -0.801575 8 1 0 0.487932 1.085738 0.959315 9 1 0 -0.422644 -1.250908 0.762379 10 1 0 -0.419497 -1.090616 -0.982076 11 1 0 -1.866395 1.219803 0.136392 12 1 0 -2.521825 -0.055585 -0.888604 13 1 0 -2.525058 -0.242889 0.864944 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1703433 3.6765469 3.4419112 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6274122837 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000947 -0.000046 0.000173 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -174.479324312 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149678 0.000004198 0.000143794 2 6 -0.000159059 0.000011356 -0.000093443 3 6 0.000149749 -0.000094585 0.000401679 4 7 -0.000208889 -0.000079483 -0.000123031 5 1 -0.000171239 0.000051978 -0.000215256 6 1 0.000214934 -0.000049764 -0.000126186 7 1 -0.000030532 0.000098167 0.000059730 8 1 -0.000133698 0.000020735 -0.000076706 9 1 0.000148006 -0.000048741 0.000095059 10 1 0.000031971 0.000075995 0.000099391 11 1 -0.000057986 0.000092465 -0.000048801 12 1 0.000108380 -0.000020226 -0.000042383 13 1 -0.000041316 -0.000062095 -0.000073847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401679 RMS 0.000124612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463967 RMS 0.000108611 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 2 3 4 5 DE= -3.14D-05 DEPred=-3.17D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.4270D+00 1.3064D-01 Trust test= 9.90D-01 RLast= 4.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00223 0.00253 0.00858 0.03386 0.03709 Eigenvalues --- 0.04259 0.04721 0.05277 0.05356 0.05566 Eigenvalues --- 0.08428 0.09190 0.12262 0.12531 0.15968 Eigenvalues --- 0.16000 0.16010 0.16145 0.16942 0.21587 Eigenvalues --- 0.22192 0.28694 0.29411 0.31703 0.31868 Eigenvalues --- 0.31918 0.32050 0.32103 0.32147 0.32312 Eigenvalues --- 0.44287 0.44966 0.51363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.89538925D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98671 0.01329 Iteration 1 RMS(Cart)= 0.00975174 RMS(Int)= 0.00008036 Iteration 2 RMS(Cart)= 0.00008371 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92196 0.00001 0.00005 -0.00087 -0.00082 2.92114 R2 2.07308 -0.00004 -0.00001 -0.00003 -0.00003 2.07305 R3 2.06910 -0.00002 0.00001 -0.00021 -0.00020 2.06890 R4 2.06921 0.00000 0.00001 -0.00021 -0.00020 2.06900 R5 2.89340 -0.00019 -0.00008 0.00077 0.00069 2.89408 R6 2.07709 -0.00007 -0.00001 -0.00003 -0.00005 2.07704 R7 2.07055 -0.00004 -0.00001 -0.00007 -0.00008 2.07047 R8 2.77300 -0.00046 -0.00002 -0.00113 -0.00115 2.77185 R9 2.07565 -0.00011 -0.00003 0.00011 0.00008 2.07573 R10 2.09184 -0.00002 -0.00004 0.00058 0.00054 2.09239 R11 1.92585 -0.00024 -0.00005 0.00030 0.00026 1.92611 R12 1.92763 -0.00018 -0.00004 0.00033 0.00029 1.92791 A1 1.94440 0.00006 0.00000 0.00038 0.00038 1.94477 A2 1.95072 0.00003 0.00000 0.00020 0.00020 1.95092 A3 1.95583 0.00009 0.00002 0.00024 0.00026 1.95609 A4 1.86843 -0.00006 0.00000 -0.00037 -0.00038 1.86805 A5 1.86717 -0.00009 -0.00001 -0.00045 -0.00046 1.86671 A6 1.87236 -0.00006 -0.00001 -0.00006 -0.00007 1.87229 A7 1.97265 -0.00019 0.00003 -0.00141 -0.00138 1.97127 A8 1.92014 0.00013 -0.00002 0.00160 0.00158 1.92173 A9 1.93702 0.00014 0.00001 0.00112 0.00113 1.93815 A10 1.89646 -0.00001 -0.00001 -0.00049 -0.00050 1.89596 A11 1.88439 -0.00003 -0.00003 -0.00037 -0.00040 1.88399 A12 1.84843 -0.00005 0.00002 -0.00045 -0.00043 1.84800 A13 1.93260 -0.00002 -0.00005 0.00073 0.00068 1.93328 A14 1.90293 0.00002 0.00002 -0.00030 -0.00028 1.90265 A15 1.90080 -0.00009 0.00003 -0.00138 -0.00135 1.89944 A16 1.87837 -0.00001 -0.00003 0.00060 0.00057 1.87893 A17 1.99024 0.00009 -0.00001 0.00120 0.00119 1.99143 A18 1.85574 0.00002 0.00006 -0.00094 -0.00089 1.85485 A19 1.91951 -0.00026 -0.00011 -0.00017 -0.00028 1.91923 A20 1.91002 -0.00012 -0.00008 0.00009 0.00001 1.91003 A21 1.84896 0.00005 0.00003 -0.00330 -0.00327 1.84569 D1 -0.01758 -0.00006 0.00014 -0.02270 -0.02256 -0.04014 D2 2.10568 -0.00010 0.00014 -0.02314 -0.02300 2.08268 D3 -2.13755 0.00001 0.00016 -0.02204 -0.02188 -2.15943 D4 2.07187 -0.00007 0.00014 -0.02278 -0.02265 2.04922 D5 -2.08805 -0.00011 0.00013 -0.02323 -0.02309 -2.11114 D6 -0.04810 0.00000 0.00015 -0.02212 -0.02197 -0.07006 D7 -2.10891 -0.00005 0.00014 -0.02255 -0.02241 -2.13132 D8 0.01436 -0.00010 0.00014 -0.02300 -0.02286 -0.00850 D9 2.05431 0.00001 0.00015 -0.02189 -0.02173 2.03258 D10 -3.10162 0.00001 -0.00004 -0.00218 -0.00222 -3.10385 D11 -1.03819 -0.00001 -0.00010 -0.00120 -0.00130 -1.03949 D12 0.97982 -0.00003 -0.00001 -0.00324 -0.00325 0.97657 D13 1.04501 -0.00003 -0.00003 -0.00293 -0.00296 1.04205 D14 3.10844 -0.00004 -0.00009 -0.00195 -0.00204 3.10640 D15 -1.15673 -0.00006 0.00000 -0.00398 -0.00399 -1.16072 D16 -0.95222 0.00005 -0.00003 -0.00197 -0.00200 -0.95422 D17 1.11121 0.00003 -0.00009 -0.00098 -0.00107 1.11013 D18 3.12922 0.00001 0.00000 -0.00302 -0.00302 3.12620 D19 3.11483 0.00006 0.00013 -0.00430 -0.00417 3.11066 D20 -1.14406 -0.00010 0.00006 -0.00832 -0.00826 -1.15232 D21 1.03651 0.00006 0.00016 -0.00472 -0.00456 1.03194 D22 3.06080 -0.00010 0.00009 -0.00875 -0.00865 3.05215 D23 -1.01745 -0.00001 0.00012 -0.00466 -0.00454 -1.02199 D24 1.00685 -0.00017 0.00005 -0.00869 -0.00863 0.99822 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.038482 0.001800 NO RMS Displacement 0.009752 0.001200 NO Predicted change in Energy=-7.494521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039738 -0.005298 -0.066025 2 6 0 -0.000815 -0.001184 1.479278 3 6 0 1.424069 -0.005118 2.040645 4 7 0 1.405444 -0.052758 3.506552 5 1 0 2.358742 -0.084509 3.865844 6 1 0 1.001450 0.811019 3.869187 7 1 0 1.946437 -0.903460 1.684749 8 1 0 1.974974 0.859962 1.623356 9 1 0 -0.529006 0.880760 1.868201 10 1 0 -0.527246 -0.870591 1.888471 11 1 0 0.970362 0.030618 -0.492453 12 1 0 -0.521343 -0.907048 -0.457841 13 1 0 -0.586013 0.855052 -0.466177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545798 0.000000 3 C 2.565305 1.531484 0.000000 4 N 3.854104 2.467806 1.466800 0.000000 5 H 4.606362 3.357104 2.052137 1.019252 0.000000 6 H 4.151667 2.715856 2.046522 1.020208 1.626107 7 H 2.795854 2.155948 1.098430 2.082147 2.365977 8 H 2.767985 2.160109 1.107243 2.168836 2.463343 9 H 2.183051 1.099123 2.151515 2.701434 3.641622 10 H 2.192362 1.095645 2.140054 2.649968 3.585646 11 H 1.097010 2.198162 2.573657 4.023468 4.575544 12 H 1.094813 2.200902 3.292497 4.489848 5.259820 13 H 1.094870 2.204629 3.326331 4.535703 5.321725 6 7 8 9 10 6 H 0.000000 7 H 2.933293 0.000000 8 H 2.448244 1.764721 0.000000 9 H 2.520139 3.056945 2.516007 0.000000 10 H 3.014624 2.482276 3.053883 1.751469 0.000000 11 H 4.431015 2.562311 2.484694 2.922932 2.953609 12 H 4.898349 3.268126 3.699365 2.933733 2.346603 13 H 4.617072 3.759275 3.305272 2.335216 2.919874 11 12 13 11 H 0.000000 12 H 1.762271 0.000000 13 H 1.761443 1.763306 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938127 0.132030 0.019931 2 6 0 -0.540361 -0.523966 -0.053627 3 6 0 0.601627 0.493052 0.029914 4 7 0 1.902093 -0.173662 -0.095717 5 1 0 2.651291 0.516849 -0.067955 6 1 0 2.052914 -0.778544 0.711870 7 1 0 0.509703 1.203556 -0.802722 8 1 0 0.485177 1.085745 0.957892 9 1 0 -0.421718 -1.252815 0.760483 10 1 0 -0.420181 -1.090858 -0.983481 11 1 0 -1.864505 1.217464 0.160803 12 1 0 -2.513555 -0.034085 -0.896532 13 1 0 -2.532610 -0.258369 0.852348 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1658282 3.6778836 3.4432623 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6402572921 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001711 0.000142 -0.000008 Ang= -0.20 deg. 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 canonical form, NReq=5684669. 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) = -174.479342229 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043319 -0.000025563 0.000007842 2 6 0.000156299 0.000024346 0.000225937 3 6 0.000114326 -0.000058658 -0.000160866 4 7 0.000063855 0.000250258 0.000369831 5 1 -0.000159882 -0.000159723 -0.000310715 6 1 -0.000031597 -0.000161166 -0.000241115 7 1 -0.000051111 0.000077857 0.000127455 8 1 -0.000158469 -0.000050694 0.000123658 9 1 0.000175086 0.000037851 -0.000028406 10 1 -0.000078431 0.000063512 0.000013548 11 1 -0.000013589 0.000169571 -0.000000787 12 1 0.000106291 -0.000122137 -0.000056819 13 1 -0.000166095 -0.000045453 -0.000069563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369831 RMS 0.000139715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322940 RMS 0.000104495 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -1.79D-05 DEPred=-7.49D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 1.4270D+00 2.1011D-01 Trust test= 2.39D+00 RLast= 7.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.01595 0.00099 0.00409 0.01254 0.03390 Eigenvalues --- 0.04234 0.04709 0.05270 0.05350 0.05480 Eigenvalues --- 0.07223 0.09033 0.12215 0.12335 0.15346 Eigenvalues --- 0.15753 0.15996 0.16002 0.16070 0.20550 Eigenvalues --- 0.21990 0.28196 0.28659 0.31294 0.31491 Eigenvalues --- 0.31882 0.31921 0.32028 0.32114 0.32187 Eigenvalues --- 0.43851 0.44290 0.45620 Use linear search instead of GDIIS. RFO step: Lambda=-1.59481286D-02 EMin=-1.59456223D-02 I= 1 Eig= -1.59D-02 Dot1= -1.20D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.20D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.10D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09381935 RMS(Int)= 0.00553289 Iteration 2 RMS(Cart)= 0.00580197 RMS(Int)= 0.00217521 Iteration 3 RMS(Cart)= 0.00002839 RMS(Int)= 0.00217510 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00217510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92114 0.00012 0.00000 0.01159 0.01159 2.93273 R2 2.07305 -0.00001 0.00000 0.00793 0.00793 2.08098 R3 2.06890 0.00007 0.00000 0.01705 0.01705 2.08595 R4 2.06900 0.00008 0.00000 0.01314 0.01314 2.08215 R5 2.89408 -0.00023 0.00000 0.01152 0.01152 2.90560 R6 2.07704 -0.00006 0.00000 0.00895 0.00895 2.08599 R7 2.07047 -0.00001 0.00000 0.00905 0.00905 2.07951 R8 2.77185 -0.00018 0.00000 0.08830 0.08830 2.86015 R9 2.07573 -0.00013 0.00000 0.00833 0.00833 2.08407 R10 2.09239 -0.00017 0.00000 -0.01803 -0.01803 2.07436 R11 1.92611 -0.00025 0.00000 0.01114 0.01114 1.93725 R12 1.92791 -0.00021 0.00000 0.00627 0.00627 1.93418 A1 1.94477 -0.00001 0.00000 -0.02444 -0.02456 1.92022 A2 1.95092 0.00003 0.00000 -0.00545 -0.00552 1.94540 A3 1.95609 0.00006 0.00000 -0.02010 -0.02029 1.93580 A4 1.86805 -0.00001 0.00000 0.02504 0.02503 1.89308 A5 1.86671 -0.00003 0.00000 0.02500 0.02477 1.89148 A6 1.87229 -0.00004 0.00000 0.00406 0.00392 1.87621 A7 1.97127 0.00006 0.00000 0.07120 0.07190 2.04317 A8 1.92173 -0.00001 0.00000 -0.06619 -0.06851 1.85322 A9 1.93815 -0.00001 0.00000 -0.07868 -0.08057 1.85758 A10 1.89596 -0.00002 0.00000 0.02947 0.03083 1.92680 A11 1.88399 -0.00005 0.00000 0.02679 0.02857 1.91256 A12 1.84800 0.00002 0.00000 0.01753 0.01299 1.86099 A13 1.93328 -0.00006 0.00000 -0.00333 -0.00304 1.93024 A14 1.90265 0.00005 0.00000 0.01098 0.01052 1.91317 A15 1.89944 0.00001 0.00000 0.05165 0.05119 1.95064 A16 1.87893 -0.00004 0.00000 -0.01623 -0.01632 1.86261 A17 1.99143 0.00001 0.00000 -0.06401 -0.06386 1.92757 A18 1.85485 0.00004 0.00000 0.02356 0.02185 1.87670 A19 1.91923 -0.00032 0.00000 0.05336 0.04726 1.96649 A20 1.91003 -0.00021 0.00000 0.03400 0.02779 1.93782 A21 1.84569 0.00027 0.00000 0.17611 0.16638 2.01207 D1 -0.04014 -0.00011 0.00000 -0.12487 -0.12487 -0.16501 D2 2.08268 -0.00011 0.00000 -0.08561 -0.08757 1.99511 D3 -2.15943 -0.00009 0.00000 -0.15262 -0.15048 -2.30990 D4 2.04922 -0.00011 0.00000 -0.11341 -0.11350 1.93572 D5 -2.11114 -0.00010 0.00000 -0.07414 -0.07620 -2.18734 D6 -0.07006 -0.00008 0.00000 -0.14115 -0.13911 -0.20917 D7 -2.13132 -0.00011 0.00000 -0.12614 -0.12622 -2.25754 D8 -0.00850 -0.00010 0.00000 -0.08687 -0.08892 -0.09742 D9 2.03258 -0.00008 0.00000 -0.15388 -0.15182 1.88075 D10 -3.10385 0.00002 0.00000 0.04693 0.04691 -3.05693 D11 -1.03949 -0.00003 0.00000 0.03185 0.03157 -1.00792 D12 0.97657 0.00005 0.00000 0.09393 0.09443 1.07100 D13 1.04205 0.00001 0.00000 0.06263 0.06201 1.10406 D14 3.10640 -0.00005 0.00000 0.04755 0.04666 -3.13012 D15 -1.16072 0.00003 0.00000 0.10963 0.10952 -1.05120 D16 -0.95422 0.00002 0.00000 0.01327 0.01366 -0.94056 D17 1.11013 -0.00004 0.00000 -0.00182 -0.00169 1.10845 D18 3.12620 0.00005 0.00000 0.06027 0.06117 -3.09582 D19 3.11066 -0.00003 0.00000 -0.08037 -0.08279 3.02787 D20 -1.15232 -0.00001 0.00000 0.18169 0.18394 -0.96838 D21 1.03194 -0.00002 0.00000 -0.08187 -0.08393 0.94802 D22 3.05215 -0.00001 0.00000 0.18020 0.18280 -3.04823 D23 -1.02199 -0.00006 0.00000 -0.06229 -0.06480 -1.08680 D24 0.99822 -0.00004 0.00000 0.19977 0.20192 1.20014 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.282031 0.001800 NO RMS Displacement 0.092765 0.001200 NO Predicted change in Energy=-3.228028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083537 -0.022397 -0.094013 2 6 0 0.054359 0.045025 1.450310 3 6 0 1.479150 0.013766 2.027492 4 7 0 1.440029 -0.033090 3.539787 5 1 0 2.368289 -0.162086 3.955264 6 1 0 0.896712 0.747767 3.917509 7 1 0 1.993344 -0.903407 1.694845 8 1 0 2.075581 0.869590 1.685752 9 1 0 -0.468533 0.964494 1.766001 10 1 0 -0.524805 -0.800183 1.851734 11 1 0 0.905646 0.084897 -0.565882 12 1 0 -0.523660 -0.981197 -0.418740 13 1 0 -0.735257 0.784265 -0.466273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551933 0.000000 3 C 2.635163 1.537578 0.000000 4 N 3.940288 2.508405 1.513526 0.000000 5 H 4.735780 3.416425 2.130210 1.025148 0.000000 6 H 4.200756 2.700088 2.109539 1.023526 1.730549 7 H 2.879171 2.172321 1.102840 2.113628 2.408243 8 H 2.936835 2.195605 1.097703 2.157824 2.510123 9 H 2.140520 1.103857 2.183056 2.790000 3.756277 10 H 2.141402 1.100431 2.170079 2.701579 3.633456 11 H 1.101206 2.188906 2.656983 4.141981 4.758265 12 H 1.103836 2.209205 3.314401 4.519394 5.307186 13 H 1.101826 2.200742 3.422884 4.631248 5.484302 6 7 8 9 10 6 H 0.000000 7 H 2.978123 0.000000 8 H 2.526918 1.774927 0.000000 9 H 2.557313 3.091109 2.547148 0.000000 10 H 2.946911 2.525142 3.094787 1.767655 0.000000 11 H 4.532138 2.696427 2.656002 2.846003 2.945238 12 H 4.879531 3.287643 3.822349 2.926063 2.277679 13 H 4.677842 3.868324 3.541088 2.255365 2.815658 11 12 13 11 H 0.000000 12 H 1.789167 0.000000 13 H 1.786505 1.778732 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985165 0.113846 -0.001349 2 6 0 -0.549465 -0.474597 -0.032923 3 6 0 0.617385 0.522087 0.063137 4 7 0 1.942018 -0.191634 -0.100309 5 1 0 2.736025 0.455040 -0.148209 6 1 0 2.036725 -0.950512 0.579941 7 1 0 0.547786 1.253980 -0.758899 8 1 0 0.597583 1.082175 1.006991 9 1 0 -0.498897 -1.206778 0.791610 10 1 0 -0.468602 -1.048042 -0.968642 11 1 0 -1.948582 1.183474 0.257906 12 1 0 -2.486637 0.008012 -0.978987 13 1 0 -2.606061 -0.403931 0.747260 --------------------------------------------------------------------- Rotational constants (GHZ): 25.2678475 3.5265902 3.3098263 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9529892336 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.018859 0.000877 0.003041 Ang= -2.19 deg. 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 canonical form, NReq=5684669. 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) = -174.473159707 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007068638 -0.000063632 -0.000326307 2 6 -0.011578809 0.000350470 -0.001793209 3 6 -0.000484771 -0.004637382 0.026221633 4 7 -0.009376924 -0.011991799 -0.024627564 5 1 -0.009742772 0.011061082 -0.002721237 6 1 0.013734066 -0.002308759 0.000493242 7 1 -0.001437067 0.003363914 0.000459635 8 1 -0.000970307 0.002279320 -0.007139884 9 1 0.004454905 -0.003231614 0.005697339 10 1 0.004419733 0.004134898 0.006399039 11 1 -0.004412455 -0.000064482 -0.002995782 12 1 0.004443077 0.004921559 0.000540180 13 1 0.003882687 -0.003813574 -0.000207085 ------------------------------------------------------------------- Cartesian Forces: Max 0.026221633 RMS 0.007953901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026597981 RMS 0.005820687 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99135. Iteration 1 RMS(Cart)= 0.09100878 RMS(Int)= 0.00496423 Iteration 2 RMS(Cart)= 0.00574268 RMS(Int)= 0.00002501 Iteration 3 RMS(Cart)= 0.00002302 RMS(Int)= 0.00001846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93273 0.00195 -0.01149 0.00000 -0.01149 2.92124 R2 2.08098 -0.00269 -0.00786 0.00000 -0.00786 2.07312 R3 2.08595 -0.00620 -0.01690 0.00000 -0.01690 2.06904 R4 2.08215 -0.00502 -0.01303 0.00000 -0.01303 2.06912 R5 2.90560 -0.01037 -0.01142 0.00000 -0.01142 2.89418 R6 2.08599 -0.00317 -0.00887 0.00000 -0.00887 2.07712 R7 2.07951 -0.00317 -0.00897 0.00000 -0.00897 2.07055 R8 2.86015 -0.02660 -0.08754 0.00000 -0.08754 2.77261 R9 2.08407 -0.00361 -0.00826 0.00000 -0.00826 2.07580 R10 2.07436 0.00347 0.01787 0.00000 0.01787 2.09223 R11 1.93725 -0.01132 -0.01104 0.00000 -0.01104 1.92620 R12 1.93418 -0.00887 -0.00622 0.00000 -0.00622 1.92797 A1 1.92022 0.00568 0.02435 0.00000 0.02435 1.94456 A2 1.94540 0.00030 0.00548 0.00000 0.00548 1.95088 A3 1.93580 0.00169 0.02012 0.00000 0.02012 1.95592 A4 1.89308 -0.00346 -0.02481 0.00000 -0.02481 1.86827 A5 1.89148 -0.00382 -0.02455 0.00000 -0.02455 1.86693 A6 1.87621 -0.00078 -0.00388 0.00000 -0.00388 1.87233 A7 2.04317 -0.01417 -0.07127 0.00000 -0.07128 1.97188 A8 1.85322 0.00890 0.06791 0.00000 0.06794 1.92116 A9 1.85758 0.01021 0.07987 0.00000 0.07989 1.93747 A10 1.92680 0.00003 -0.03057 0.00000 -0.03058 1.89621 A11 1.91256 -0.00105 -0.02832 0.00000 -0.02834 1.88422 A12 1.86099 -0.00272 -0.01287 0.00000 -0.01284 1.84815 A13 1.93024 -0.00410 0.00301 0.00000 0.00301 1.93325 A14 1.91317 0.00157 -0.01043 0.00000 -0.01043 1.90274 A15 1.95064 -0.00375 -0.05075 0.00000 -0.05075 1.89989 A16 1.86261 0.00081 0.01618 0.00000 0.01618 1.87879 A17 1.92757 0.00637 0.06331 0.00000 0.06331 1.99087 A18 1.87670 -0.00059 -0.02166 0.00000 -0.02165 1.85506 A19 1.96649 -0.00114 -0.04685 0.00000 -0.04681 1.91968 A20 1.93782 0.00254 -0.02755 0.00000 -0.02751 1.91031 A21 2.01207 -0.00702 -0.16494 0.00000 -0.16485 1.84722 D1 -0.16501 -0.00038 0.12379 0.00000 0.12379 -0.04122 D2 1.99511 -0.00293 0.08682 0.00000 0.08683 2.08194 D3 -2.30990 0.00250 0.14918 0.00000 0.14916 -2.16074 D4 1.93572 -0.00074 0.11252 0.00000 0.11252 2.04824 D5 -2.18734 -0.00328 0.07554 0.00000 0.07556 -2.11179 D6 -0.20917 0.00214 0.13790 0.00000 0.13789 -0.07128 D7 -2.25754 -0.00039 0.12513 0.00000 0.12513 -2.13241 D8 -0.09742 -0.00294 0.08815 0.00000 0.08817 -0.00926 D9 1.88075 0.00249 0.15051 0.00000 0.15050 2.03125 D10 -3.05693 0.00052 -0.04651 0.00000 -0.04651 -3.10344 D11 -1.00792 0.00003 -0.03130 0.00000 -0.03129 -1.03922 D12 1.07100 -0.00204 -0.09361 0.00000 -0.09362 0.97738 D13 1.10406 -0.00089 -0.06147 0.00000 -0.06147 1.04259 D14 -3.13012 -0.00139 -0.04626 0.00000 -0.04625 3.10681 D15 -1.05120 -0.00346 -0.10857 0.00000 -0.10857 -1.15977 D16 -0.94056 0.00303 -0.01354 0.00000 -0.01354 -0.95410 D17 1.10845 0.00254 0.00167 0.00000 0.00167 1.11012 D18 -3.09582 0.00047 -0.06064 0.00000 -0.06065 3.12672 D19 3.02787 0.00519 0.08207 0.00000 0.08210 3.10997 D20 -0.96838 -0.00331 -0.18235 0.00000 -0.18237 -1.15075 D21 0.94802 0.00509 0.08320 0.00000 0.08322 1.03124 D22 -3.04823 -0.00342 -0.18122 0.00000 -0.18124 3.05371 D23 -1.08680 0.00200 0.06424 0.00000 0.06427 -1.02253 D24 1.20014 -0.00650 -0.20018 0.00000 -0.20020 0.99994 Item Value Threshold Converged? Maximum Force 0.026598 0.000450 NO RMS Force 0.005821 0.000300 NO Maximum Displacement 0.279533 0.001800 NO RMS Displacement 0.091958 0.001200 NO Predicted change in Energy=-3.283562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040119 -0.005449 -0.066293 2 6 0 -0.000354 -0.000777 1.479040 3 6 0 1.424538 -0.004961 2.040527 4 7 0 1.405754 -0.052619 3.506836 5 1 0 2.358882 -0.085213 3.866647 6 1 0 1.000529 0.810528 3.869676 7 1 0 1.946835 -0.903463 1.684811 8 1 0 1.975855 0.860067 1.623895 9 1 0 -0.528493 0.881515 1.867361 10 1 0 -0.527231 -0.869995 1.888172 11 1 0 0.969844 0.031089 -0.493085 12 1 0 -0.521388 -0.907731 -0.457515 13 1 0 -0.587334 0.854454 -0.466285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545851 0.000000 3 C 2.565913 1.531537 0.000000 4 N 3.854871 2.468155 1.467204 0.000000 5 H 4.607558 3.357647 2.052840 1.019303 0.000000 6 H 4.152183 2.715718 2.047094 1.020237 1.627109 7 H 2.796567 2.156092 1.098469 2.082421 2.366373 8 H 2.769477 2.160425 1.107161 2.168751 2.463778 9 H 2.182712 1.099164 2.151780 2.702184 3.642615 10 H 2.191951 1.095686 2.140303 2.650397 3.586069 11 H 1.097047 2.198085 2.574342 4.024475 4.577141 12 H 1.094891 2.200974 3.292694 4.490120 5.260311 13 H 1.094930 2.204599 3.327211 4.536615 5.323295 6 7 8 9 10 6 H 0.000000 7 H 2.933751 0.000000 8 H 2.448928 1.764820 0.000000 9 H 2.520360 3.057241 2.516245 0.000000 10 H 3.014061 2.482635 3.054242 1.751634 0.000000 11 H 4.431947 2.563422 2.486135 2.922318 2.953569 12 H 4.898288 3.268288 3.700486 2.933684 2.345998 13 H 4.617771 3.760253 3.307389 2.334545 2.919042 11 12 13 11 H 0.000000 12 H 1.762504 0.000000 13 H 1.761662 1.763440 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938551 0.131870 0.019764 2 6 0 -0.540438 -0.523544 -0.053506 3 6 0 0.601758 0.493304 0.030238 4 7 0 1.902444 -0.173794 -0.095784 5 1 0 2.652088 0.516332 -0.068590 6 1 0 2.052847 -0.780195 0.710776 7 1 0 0.510013 1.204081 -0.802236 8 1 0 0.486152 1.085650 0.958445 9 1 0 -0.422360 -1.252506 0.760641 10 1 0 -0.420582 -1.090396 -0.983474 11 1 0 -1.865203 1.217211 0.161772 12 1 0 -2.513336 -0.033673 -0.897300 13 1 0 -2.533341 -0.259728 0.851477 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1674390 3.6764901 3.4420445 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6250163074 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000008 0.000026 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018649 -0.000869 -0.003015 Ang= 2.17 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -174.479342835 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104107 -0.000018513 0.000012009 2 6 0.000059525 0.000022647 0.000208136 3 6 0.000121692 -0.000085176 0.000100302 4 7 -0.000041465 0.000120580 0.000136814 5 1 -0.000252002 -0.000043895 -0.000339477 6 1 0.000108769 -0.000185203 -0.000246891 7 1 -0.000063428 0.000107138 0.000132510 8 1 -0.000170060 -0.000034769 0.000055919 9 1 0.000210129 0.000005175 0.000016993 10 1 -0.000041579 0.000102315 0.000066331 11 1 -0.000050446 0.000171752 -0.000027111 12 1 0.000147343 -0.000080533 -0.000044980 13 1 -0.000132586 -0.000081520 -0.000070558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339477 RMS 0.000127415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447548 RMS 0.000130787 Search for a local minimum. Step number 8 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 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00224 0.00247 0.00739 0.03386 0.04207 Eigenvalues --- 0.04352 0.04731 0.05270 0.05352 0.05474 Eigenvalues --- 0.08194 0.09121 0.12227 0.12510 0.14891 Eigenvalues --- 0.15779 0.16000 0.16055 0.16093 0.20445 Eigenvalues --- 0.22397 0.27465 0.28736 0.31527 0.31759 Eigenvalues --- 0.31898 0.31924 0.32110 0.32175 0.32332 Eigenvalues --- 0.43456 0.44278 0.49705 RFO step: Lambda=-2.28290833D-03 EMin=-2.23983503D-03 I= 1 Eig= -2.24D-03 Dot1= -1.88D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.88D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.57D-07. Quartic linear search produced a step of 0.00214. Iteration 1 RMS(Cart)= 0.07893293 RMS(Int)= 0.00547647 Iteration 2 RMS(Cart)= 0.00578209 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92124 0.00012 0.00000 -0.00048 -0.00048 2.92075 R2 2.07312 -0.00003 0.00000 0.00041 0.00041 2.07353 R3 2.06904 0.00002 0.00000 0.00012 0.00012 2.06916 R4 2.06912 0.00003 0.00000 -0.00037 -0.00037 2.06875 R5 2.89418 -0.00033 0.00000 0.00017 0.00017 2.89435 R6 2.07712 -0.00009 0.00000 0.00000 0.00000 2.07712 R7 2.07055 -0.00004 0.00000 0.00005 0.00005 2.07060 R8 2.77261 -0.00045 0.00000 0.00039 0.00039 2.77301 R9 2.07580 -0.00016 0.00000 0.00019 0.00019 2.07599 R10 2.09223 -0.00014 0.00000 -0.00027 -0.00027 2.09196 R11 1.92620 -0.00035 0.00000 -0.00051 -0.00051 1.92570 R12 1.92797 -0.00029 0.00000 -0.00055 -0.00055 1.92742 A1 1.94456 0.00004 0.00000 0.00118 0.00118 1.94574 A2 1.95088 0.00003 0.00000 0.00010 0.00010 1.95098 A3 1.95592 0.00008 0.00000 -0.00166 -0.00166 1.95426 A4 1.86827 -0.00004 0.00000 0.00059 0.00059 1.86886 A5 1.86693 -0.00006 0.00000 -0.00024 -0.00024 1.86669 A6 1.87233 -0.00005 0.00000 0.00008 0.00008 1.87240 A7 1.97188 -0.00006 0.00000 -0.00012 -0.00012 1.97176 A8 1.92116 0.00006 0.00000 0.00325 0.00325 1.92441 A9 1.93747 0.00008 0.00000 -0.00135 -0.00136 1.93611 A10 1.89621 -0.00001 0.00000 0.00026 0.00026 1.89647 A11 1.88422 -0.00005 0.00000 -0.00156 -0.00156 1.88266 A12 1.84815 -0.00001 0.00000 -0.00056 -0.00056 1.84760 A13 1.93325 -0.00010 0.00000 -0.00103 -0.00103 1.93222 A14 1.90274 0.00006 0.00000 0.00239 0.00239 1.90514 A15 1.89989 -0.00002 0.00000 -0.00104 -0.00103 1.89886 A16 1.87879 -0.00003 0.00000 -0.00087 -0.00087 1.87792 A17 1.99087 0.00007 0.00000 0.00051 0.00051 1.99139 A18 1.85506 0.00003 0.00000 0.00023 0.00023 1.85529 A19 1.91968 -0.00035 0.00000 -0.00074 -0.00074 1.91894 A20 1.91031 -0.00021 0.00000 0.00038 0.00038 1.91069 A21 1.84722 0.00020 0.00000 0.00212 0.00212 1.84934 D1 -0.04122 -0.00011 0.00000 -0.20131 -0.20132 -0.24254 D2 2.08194 -0.00013 0.00000 -0.19871 -0.19871 1.88323 D3 -2.16074 -0.00006 0.00000 -0.19821 -0.19821 -2.35896 D4 2.04824 -0.00012 0.00000 -0.19968 -0.19968 1.84856 D5 -2.11179 -0.00014 0.00000 -0.19708 -0.19708 -2.30886 D6 -0.07128 -0.00006 0.00000 -0.19658 -0.19658 -0.26786 D7 -2.13241 -0.00011 0.00000 -0.20068 -0.20068 -2.33309 D8 -0.00926 -0.00013 0.00000 -0.19807 -0.19808 -0.20733 D9 2.03125 -0.00006 0.00000 -0.19758 -0.19758 1.83367 D10 -3.10344 0.00003 0.00000 0.01771 0.01771 -3.08573 D11 -1.03922 -0.00003 0.00000 0.01751 0.01751 -1.02171 D12 0.97738 0.00003 0.00000 0.01852 0.01852 0.99590 D13 1.04259 0.00000 0.00000 0.01345 0.01346 1.05605 D14 3.10681 -0.00006 0.00000 0.01325 0.01325 3.12007 D15 -1.15977 0.00000 0.00000 0.01426 0.01426 -1.14551 D16 -0.95410 0.00005 0.00000 0.01479 0.01479 -0.93932 D17 1.11012 -0.00001 0.00000 0.01459 0.01459 1.12471 D18 3.12672 0.00005 0.00000 0.01559 0.01559 -3.14087 D19 3.10997 0.00003 0.00000 -0.02063 -0.02063 3.08934 D20 -1.15075 -0.00005 0.00000 -0.01828 -0.01827 -1.16902 D21 1.03124 0.00003 0.00000 -0.02241 -0.02241 1.00883 D22 3.05371 -0.00005 0.00000 -0.02006 -0.02006 3.03365 D23 -1.02253 -0.00003 0.00000 -0.02242 -0.02242 -1.04495 D24 0.99994 -0.00011 0.00000 -0.02007 -0.02006 0.97988 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.291704 0.001800 NO RMS Displacement 0.079003 0.001200 NO Predicted change in Energy=-5.912586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039485 -0.004341 -0.067555 2 6 0 -0.001959 0.031453 1.477171 3 6 0 1.420813 -0.019850 2.041938 4 7 0 1.395777 -0.059835 3.508591 5 1 0 2.344745 -0.143704 3.870332 6 1 0 1.036284 0.824899 3.866789 7 1 0 1.914291 -0.937245 1.693059 8 1 0 2.001667 0.824120 1.622633 9 1 0 -0.495329 0.940599 1.848933 10 1 0 -0.562769 -0.808588 1.901916 11 1 0 0.951776 0.185452 -0.498100 12 1 0 -0.372405 -0.977364 -0.443475 13 1 0 -0.716088 0.751849 -0.478446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545596 0.000000 3 C 2.565672 1.531625 0.000000 4 N 3.853814 2.467523 1.467412 0.000000 5 H 4.605533 3.356326 2.052320 1.019034 0.000000 6 H 4.162209 2.723560 2.047326 1.019948 1.627967 7 H 2.790576 2.158008 1.098567 2.082033 2.357014 8 H 2.776578 2.159629 1.107019 2.169174 2.471141 9 H 2.184864 1.099166 2.152048 2.707695 3.650724 10 H 2.190766 1.095712 2.139232 2.641579 3.573566 11 H 1.097265 2.198868 2.591126 4.038672 4.596945 12 H 1.094954 2.200868 3.210878 4.425738 5.165929 13 H 1.094736 2.203041 3.393258 4.584242 5.392828 6 7 8 9 10 6 H 0.000000 7 H 2.932771 0.000000 8 H 2.442990 1.764936 0.000000 9 H 2.535935 3.058898 2.509933 0.000000 10 H 3.014295 2.489177 3.052878 1.751288 0.000000 11 H 4.412288 2.643494 2.451056 2.858832 3.006998 12 H 4.879644 3.129755 3.626343 2.991459 2.359149 13 H 4.685852 3.806228 3.435978 2.345433 2.850368 11 12 13 11 H 0.000000 12 H 1.763117 0.000000 13 H 1.761523 1.763383 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938599 0.132306 0.013767 2 6 0 -0.540658 -0.524091 -0.047644 3 6 0 0.601510 0.492778 0.037818 4 7 0 1.901309 -0.173940 -0.101139 5 1 0 2.649547 0.517793 -0.092328 6 1 0 2.064135 -0.773499 0.707756 7 1 0 0.506912 1.211390 -0.787710 8 1 0 0.490411 1.076308 0.971972 9 1 0 -0.425588 -1.251610 0.768225 10 1 0 -0.415698 -1.092824 -0.975821 11 1 0 -1.878575 1.174806 0.350785 12 1 0 -2.427874 0.138690 -0.965770 13 1 0 -2.605951 -0.389433 0.707220 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1605439 3.6768774 3.4427218 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6230465922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.46D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.016993 0.001540 0.000031 Ang= -1.96 deg. 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 canonical form, NReq=5684669. 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) = -174.479887351 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036722 0.000194597 0.000629072 2 6 0.000303599 -0.000239115 -0.000390338 3 6 -0.000064430 -0.000669616 0.000163912 4 7 0.000080495 -0.000173178 -0.000205197 5 1 -0.000137076 0.000201700 -0.000141531 6 1 0.000083779 -0.000065306 -0.000099223 7 1 -0.000145823 0.000117951 0.000087812 8 1 -0.000090088 -0.000052622 0.000102267 9 1 0.000628055 0.000445572 -0.000344530 10 1 -0.000541453 0.000275887 -0.000107308 11 1 -0.000124582 0.000745998 0.000206948 12 1 0.000671849 -0.000413506 0.000127999 13 1 -0.000701046 -0.000368361 -0.000029884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745998 RMS 0.000337170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936428 RMS 0.000262150 Search for a local minimum. Step number 9 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 7 8 9 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00192 0.00245 0.00733 0.03385 0.03648 Eigenvalues --- 0.04235 0.04697 0.05279 0.05343 0.05472 Eigenvalues --- 0.08442 0.09092 0.12202 0.12536 0.14956 Eigenvalues --- 0.15818 0.15994 0.16045 0.16202 0.20426 Eigenvalues --- 0.22529 0.27467 0.28542 0.31505 0.31763 Eigenvalues --- 0.31900 0.31923 0.32108 0.32172 0.32384 Eigenvalues --- 0.43447 0.44276 0.49246 Use linear search instead of GDIIS. RFO step: Lambda=-2.71378011D-03 EMin=-1.92411393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07904434 RMS(Int)= 0.05379618 Iteration 2 RMS(Cart)= 0.05422309 RMS(Int)= 0.00258479 Iteration 3 RMS(Cart)= 0.00269283 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92075 -0.00094 0.00000 -0.00997 -0.00997 2.91078 R2 2.07353 -0.00007 0.00000 0.00026 0.00026 2.07379 R3 2.06916 0.00012 0.00000 0.00103 0.00103 2.07019 R4 2.06875 0.00019 0.00000 0.00080 0.00080 2.06956 R5 2.89435 -0.00026 0.00000 -0.00068 -0.00068 2.89367 R6 2.07712 -0.00003 0.00000 0.00016 0.00016 2.07729 R7 2.07060 0.00002 0.00000 0.00042 0.00042 2.07102 R8 2.77301 -0.00045 0.00000 -0.00149 -0.00149 2.77152 R9 2.07599 -0.00019 0.00000 -0.00058 -0.00058 2.07541 R10 2.09196 -0.00013 0.00000 -0.00091 -0.00091 2.09106 R11 1.92570 -0.00019 0.00000 -0.00089 -0.00089 1.92480 R12 1.92742 -0.00012 0.00000 -0.00075 -0.00075 1.92667 A1 1.94574 -0.00026 0.00000 -0.00307 -0.00307 1.94267 A2 1.95098 -0.00023 0.00000 -0.00425 -0.00426 1.94672 A3 1.95426 0.00008 0.00000 -0.00161 -0.00162 1.95264 A4 1.86886 0.00022 0.00000 0.00380 0.00379 1.87265 A5 1.86669 0.00012 0.00000 0.00285 0.00285 1.86953 A6 1.87240 0.00010 0.00000 0.00300 0.00300 1.87540 A7 1.97176 0.00000 0.00000 -0.00058 -0.00058 1.97118 A8 1.92441 -0.00022 0.00000 -0.00199 -0.00199 1.92241 A9 1.93611 -0.00002 0.00000 -0.00471 -0.00472 1.93139 A10 1.89647 0.00017 0.00000 0.00498 0.00498 1.90145 A11 1.88266 -0.00003 0.00000 -0.00132 -0.00133 1.88133 A12 1.84760 0.00011 0.00000 0.00412 0.00411 1.85171 A13 1.93222 0.00016 0.00000 0.00069 0.00069 1.93291 A14 1.90514 -0.00004 0.00000 0.00330 0.00330 1.90844 A15 1.89886 -0.00007 0.00000 -0.00220 -0.00220 1.89666 A16 1.87792 -0.00005 0.00000 -0.00110 -0.00110 1.87682 A17 1.99139 -0.00008 0.00000 -0.00097 -0.00097 1.99041 A18 1.85529 0.00007 0.00000 0.00055 0.00055 1.85583 A19 1.91894 -0.00016 0.00000 -0.00159 -0.00159 1.91735 A20 1.91069 -0.00011 0.00000 -0.00056 -0.00056 1.91013 A21 1.84934 0.00001 0.00000 -0.00199 -0.00199 1.84734 D1 -0.24254 -0.00050 0.00000 -0.33620 -0.33620 -0.57874 D2 1.88323 -0.00043 0.00000 -0.33163 -0.33164 1.55159 D3 -2.35896 -0.00044 0.00000 -0.33066 -0.33066 -2.68962 D4 1.84856 -0.00055 0.00000 -0.33637 -0.33637 1.51219 D5 -2.30886 -0.00049 0.00000 -0.33180 -0.33180 -2.64066 D6 -0.26786 -0.00050 0.00000 -0.33083 -0.33083 -0.59869 D7 -2.33309 -0.00052 0.00000 -0.33662 -0.33662 -2.66972 D8 -0.20733 -0.00046 0.00000 -0.33205 -0.33206 -0.53939 D9 1.83367 -0.00047 0.00000 -0.33108 -0.33108 1.50259 D10 -3.08573 -0.00005 0.00000 0.01178 0.01178 -3.07395 D11 -1.02171 -0.00004 0.00000 0.01288 0.01288 -1.00882 D12 0.99590 -0.00002 0.00000 0.01412 0.01412 1.01002 D13 1.05605 0.00011 0.00000 0.01113 0.01113 1.06718 D14 3.12007 0.00012 0.00000 0.01223 0.01223 3.13230 D15 -1.14551 0.00014 0.00000 0.01347 0.01347 -1.13204 D16 -0.93932 -0.00009 0.00000 0.00447 0.00447 -0.93485 D17 1.12471 -0.00008 0.00000 0.00557 0.00557 1.13028 D18 -3.14087 -0.00006 0.00000 0.00681 0.00681 -3.13406 D19 3.08934 0.00012 0.00000 -0.00747 -0.00747 3.08187 D20 -1.16902 -0.00003 0.00000 -0.01110 -0.01110 -1.18012 D21 1.00883 0.00011 0.00000 -0.01120 -0.01120 0.99763 D22 3.03365 -0.00004 0.00000 -0.01483 -0.01483 3.01882 D23 -1.04495 0.00010 0.00000 -0.01057 -0.01057 -1.05551 D24 0.97988 -0.00004 0.00000 -0.01420 -0.01420 0.96568 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.506423 0.001800 NO RMS Displacement 0.131551 0.001200 NO Predicted change in Energy=-2.429159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037269 0.004183 -0.065267 2 6 0 -0.001682 0.080093 1.472769 3 6 0 1.412507 -0.054300 2.044413 4 7 0 1.381114 -0.067806 3.510639 5 1 0 2.320738 -0.214350 3.875465 6 1 0 1.089448 0.847453 3.852281 7 1 0 1.849524 -1.006164 1.714039 8 1 0 2.045815 0.744721 1.614395 9 1 0 -0.436214 1.030013 1.815104 10 1 0 -0.617664 -0.712062 1.913375 11 1 0 0.867885 0.439857 -0.507058 12 1 0 -0.104417 -1.031687 -0.415376 13 1 0 -0.892467 0.547495 -0.480993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540320 0.000000 3 C 2.560473 1.531264 0.000000 4 N 3.847609 2.467167 1.466624 0.000000 5 H 4.597535 3.354591 2.050183 1.018561 0.000000 6 H 4.162664 2.727908 2.045949 1.019552 1.626050 7 H 2.783292 2.159892 1.098261 2.080311 2.349634 8 H 2.776490 2.157321 1.106539 2.167433 2.471404 9 H 2.178825 1.099253 2.155479 2.717118 3.659825 10 H 2.182863 1.095936 2.138087 2.638453 3.568154 11 H 1.097403 2.192098 2.655336 4.082035 4.663184 12 H 1.095497 2.193560 3.050723 4.306909 4.996073 13 H 1.095162 2.197532 3.471705 4.634748 5.466610 6 7 8 9 10 6 H 0.000000 7 H 2.930135 0.000000 8 H 2.435841 1.764669 0.000000 9 H 2.551679 3.062814 2.506421 0.000000 10 H 3.017561 2.492639 3.050529 1.754253 0.000000 11 H 4.383955 2.826281 2.445614 2.727892 3.064680 12 H 4.813458 2.890146 3.449507 3.055444 2.405964 13 H 4.774434 3.840642 3.614284 2.390199 2.719374 11 12 13 11 H 0.000000 12 H 1.766131 0.000000 13 H 1.763832 1.766110 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934579 0.133687 0.010102 2 6 0 -0.542657 -0.523756 -0.043820 3 6 0 0.600594 0.491275 0.042546 4 7 0 1.898919 -0.174685 -0.105214 5 1 0 2.645462 0.518231 -0.102503 6 1 0 2.068955 -0.770250 0.704649 7 1 0 0.505702 1.216692 -0.776565 8 1 0 0.493316 1.066582 0.981664 9 1 0 -0.435942 -1.251824 0.772811 10 1 0 -0.418218 -1.089970 -0.973870 11 1 0 -1.928899 1.027758 0.646418 12 1 0 -2.271504 0.444263 -0.984954 13 1 0 -2.691456 -0.545920 0.415875 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1774144 3.6865942 3.4524057 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7366058073 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.028955 0.002607 0.000564 Ang= -3.33 deg. 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 canonical form, NReq=5684669. 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) = -174.481871480 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207994 0.000498976 0.001128962 2 6 0.000316334 -0.001119239 -0.000992621 3 6 -0.000206511 -0.000351167 -0.000518401 4 7 -0.000026633 -0.000256303 0.000324797 5 1 0.000261927 0.000053013 0.000072371 6 1 -0.000229176 0.000187292 0.000055281 7 1 -0.000231019 -0.000064383 -0.000151877 8 1 0.000293724 0.000043975 0.000027684 9 1 0.000965606 0.000774351 -0.000364598 10 1 -0.001247850 0.000515490 -0.000203546 11 1 -0.000341420 0.000959218 0.000045003 12 1 0.001102579 -0.000372759 0.000160492 13 1 -0.000865556 -0.000868464 0.000416453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247850 RMS 0.000565538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759982 RMS 0.000408207 Search for a local minimum. Step number 10 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 9 10 DE= -1.98D-03 DEPred=-2.43D-03 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0006D+00 Trust test= 8.17D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00071 0.00245 0.00733 0.03384 0.03655 Eigenvalues --- 0.04229 0.04709 0.05304 0.05375 0.05465 Eigenvalues --- 0.08422 0.09098 0.12174 0.12521 0.14965 Eigenvalues --- 0.15773 0.15996 0.16041 0.16195 0.20428 Eigenvalues --- 0.22515 0.27398 0.28534 0.31485 0.31762 Eigenvalues --- 0.31900 0.31922 0.32105 0.32171 0.32388 Eigenvalues --- 0.43436 0.44276 0.49127 RFO step: Lambda=-2.57670187D-03 EMin=-7.09783064D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07881778 RMS(Int)= 0.05389754 Iteration 2 RMS(Cart)= 0.05380771 RMS(Int)= 0.00253883 Iteration 3 RMS(Cart)= 0.00263722 RMS(Int)= 0.00001335 Iteration 4 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001272 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91078 -0.00176 0.00000 -0.01833 -0.01833 2.89245 R2 2.07379 0.00008 0.00000 0.00105 0.00105 2.07484 R3 2.07019 0.00023 0.00000 0.00209 0.00209 2.07228 R4 2.06956 0.00009 0.00000 0.00072 0.00072 2.07027 R5 2.89367 -0.00017 0.00000 -0.00162 -0.00162 2.89205 R6 2.07729 0.00018 0.00000 0.00139 0.00139 2.07868 R7 2.07102 0.00025 0.00000 0.00196 0.00196 2.07298 R8 2.77152 0.00046 0.00000 0.00223 0.00223 2.77375 R9 2.07541 0.00001 0.00000 0.00008 0.00008 2.07549 R10 2.09106 0.00019 0.00000 0.00055 0.00055 2.09161 R11 1.92480 0.00026 0.00000 0.00036 0.00036 1.92516 R12 1.92667 0.00025 0.00000 0.00030 0.00030 1.92697 A1 1.94267 0.00001 0.00000 0.00001 0.00001 1.94268 A2 1.94672 -0.00028 0.00000 -0.00700 -0.00703 1.93969 A3 1.95264 -0.00050 0.00000 -0.00914 -0.00917 1.94347 A4 1.87265 0.00016 0.00000 0.00519 0.00519 1.87784 A5 1.86953 0.00033 0.00000 0.00734 0.00734 1.87688 A6 1.87540 0.00034 0.00000 0.00485 0.00480 1.88020 A7 1.97118 -0.00003 0.00000 -0.00060 -0.00060 1.97059 A8 1.92241 -0.00022 0.00000 -0.00753 -0.00754 1.91488 A9 1.93139 -0.00019 0.00000 -0.00617 -0.00617 1.92522 A10 1.90145 0.00008 0.00000 0.00308 0.00306 1.90451 A11 1.88133 0.00030 0.00000 0.00722 0.00722 1.88854 A12 1.85171 0.00008 0.00000 0.00473 0.00468 1.85638 A13 1.93291 -0.00002 0.00000 -0.00086 -0.00086 1.93206 A14 1.90844 -0.00024 0.00000 -0.00153 -0.00153 1.90690 A15 1.89666 0.00021 0.00000 0.00299 0.00299 1.89964 A16 1.87682 0.00013 0.00000 -0.00042 -0.00042 1.87640 A17 1.99041 -0.00009 0.00000 -0.00055 -0.00055 1.98987 A18 1.85583 0.00000 0.00000 0.00027 0.00027 1.85611 A19 1.91735 -0.00002 0.00000 -0.00018 -0.00018 1.91717 A20 1.91013 -0.00003 0.00000 0.00049 0.00049 1.91062 A21 1.84734 0.00004 0.00000 0.00178 0.00178 1.84913 D1 -0.57874 -0.00059 0.00000 -0.33057 -0.33057 -0.90931 D2 1.55159 -0.00067 0.00000 -0.33250 -0.33251 1.21908 D3 -2.68962 -0.00082 0.00000 -0.33502 -0.33501 -3.02464 D4 1.51219 -0.00057 0.00000 -0.32871 -0.32873 1.18347 D5 -2.64066 -0.00064 0.00000 -0.33064 -0.33066 -2.97132 D6 -0.59869 -0.00080 0.00000 -0.33316 -0.33317 -0.93186 D7 -2.66972 -0.00068 0.00000 -0.33371 -0.33370 -3.00342 D8 -0.53939 -0.00075 0.00000 -0.33565 -0.33564 -0.87502 D9 1.50259 -0.00091 0.00000 -0.33817 -0.33815 1.16444 D10 -3.07395 -0.00004 0.00000 0.00877 0.00877 -3.06518 D11 -1.00882 -0.00004 0.00000 0.00679 0.00679 -1.00203 D12 1.01002 -0.00006 0.00000 0.00793 0.00793 1.01795 D13 1.06718 0.00019 0.00000 0.01661 0.01662 1.08380 D14 3.13230 0.00020 0.00000 0.01462 0.01464 -3.13625 D15 -1.13204 0.00018 0.00000 0.01576 0.01577 -1.11627 D16 -0.93485 -0.00010 0.00000 0.00568 0.00567 -0.92917 D17 1.13028 -0.00009 0.00000 0.00370 0.00369 1.13397 D18 -3.13406 -0.00011 0.00000 0.00484 0.00483 -3.12923 D19 3.08187 -0.00007 0.00000 -0.00086 -0.00086 3.08101 D20 -1.18012 -0.00005 0.00000 0.00146 0.00146 -1.17866 D21 0.99763 0.00015 0.00000 0.00175 0.00175 0.99938 D22 3.01882 0.00017 0.00000 0.00407 0.00407 3.02289 D23 -1.05551 0.00011 0.00000 0.00202 0.00202 -1.05350 D24 0.96568 0.00014 0.00000 0.00434 0.00434 0.97002 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.510803 0.001800 NO RMS Displacement 0.130841 0.001200 NO Predicted change in Energy=-2.551020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032929 0.013832 -0.060302 2 6 0 0.004051 0.125350 1.465801 3 6 0 1.404449 -0.088325 2.044916 4 7 0 1.366761 -0.074488 3.512171 5 1 0 2.293913 -0.274730 3.883857 6 1 0 1.131011 0.862808 3.837293 7 1 0 1.779014 -1.072621 1.733252 8 1 0 2.091197 0.659926 1.604949 9 1 0 -0.366620 1.113861 1.774706 10 1 0 -0.670045 -0.612594 1.917896 11 1 0 0.721362 0.661617 -0.526060 12 1 0 0.165888 -1.014053 -0.386595 13 1 0 -1.010733 0.306863 -0.458100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530620 0.000000 3 C 2.551164 1.530407 0.000000 4 N 3.837903 2.466687 1.467804 0.000000 5 H 4.588448 3.354180 2.051242 1.018753 0.000000 6 H 4.155330 2.727243 2.047446 1.019709 1.627422 7 H 2.771345 2.158045 1.098304 2.081051 2.350926 8 H 2.775322 2.159007 1.106830 2.168333 2.471456 9 H 2.165334 1.099988 2.157533 2.726824 3.668124 10 H 2.170621 1.096976 2.143483 2.641940 3.572702 11 H 1.097957 2.183948 2.763863 4.155202 4.774624 12 H 1.096605 2.180780 2.881537 4.186318 4.828235 13 H 1.095542 2.182689 3.500624 4.643378 5.487397 6 7 8 9 10 6 H 0.000000 7 H 2.931344 0.000000 8 H 2.438540 1.765117 0.000000 9 H 2.561287 3.063685 2.505143 0.000000 10 H 3.017399 2.498722 3.056420 1.758754 0.000000 11 H 4.387156 3.038207 2.533309 2.584909 3.087483 12 H 4.721790 2.664462 3.236553 3.079416 2.484076 13 H 4.831826 3.806270 3.742032 2.459990 2.570375 11 12 13 11 H 0.000000 12 H 1.770840 0.000000 13 H 1.769357 1.770415 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927433 0.134751 0.007529 2 6 0 -0.545432 -0.521427 -0.040435 3 6 0 0.598341 0.491718 0.045980 4 7 0 1.896071 -0.176489 -0.108445 5 1 0 2.643772 0.515462 -0.106478 6 1 0 2.067511 -0.776519 0.698015 7 1 0 0.501320 1.218194 -0.771999 8 1 0 0.496672 1.066219 0.986557 9 1 0 -0.449224 -1.244525 0.782879 10 1 0 -0.427450 -1.093105 -0.969209 11 1 0 -2.020604 0.806009 0.871382 12 1 0 -2.114836 0.728403 -0.895245 13 1 0 -2.722518 -0.614972 0.084773 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1644477 3.7032216 3.4675331 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8922796682 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.50D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.027437 0.002572 0.000686 Ang= -3.16 deg. 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 canonical form, NReq=5684669. 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) = -174.483565890 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279032 0.000751495 -0.000577796 2 6 0.000050548 -0.000962833 0.000510512 3 6 -0.000276334 -0.000052480 0.000171702 4 7 0.000005203 -0.000256381 0.000075666 5 1 0.000123261 0.000290027 0.000046042 6 1 0.000032804 0.000056304 0.000000202 7 1 -0.000240554 -0.000007248 -0.000012286 8 1 0.000149188 -0.000106952 0.000023904 9 1 0.000392285 0.000237126 0.000029729 10 1 -0.000240564 0.000470220 0.000110564 11 1 -0.000547008 0.000028197 -0.000061839 12 1 0.000431302 0.000094931 -0.000223987 13 1 -0.000159164 -0.000542408 -0.000092415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962833 RMS 0.000317203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924619 RMS 0.000217251 Search for a local minimum. Step number 11 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 10 11 DE= -1.69D-03 DEPred=-2.55D-03 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0010D+00 Trust test= 6.64D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00253 0.00736 0.03408 0.03652 Eigenvalues --- 0.04235 0.04729 0.05391 0.05405 0.05469 Eigenvalues --- 0.08458 0.09103 0.12178 0.12541 0.14961 Eigenvalues --- 0.15866 0.16005 0.16068 0.16208 0.20459 Eigenvalues --- 0.22552 0.27663 0.29242 0.31487 0.31766 Eigenvalues --- 0.31908 0.31934 0.32108 0.32182 0.32407 Eigenvalues --- 0.43441 0.44276 0.49161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.76172169D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63242 -0.63242 Iteration 1 RMS(Cart)= 0.08622065 RMS(Int)= 0.01475777 Iteration 2 RMS(Cart)= 0.01452467 RMS(Int)= 0.00019647 Iteration 3 RMS(Cart)= 0.00019892 RMS(Int)= 0.00000981 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 0.00092 -0.01159 0.00735 -0.00425 2.88821 R2 2.07484 -0.00033 0.00066 -0.00179 -0.00113 2.07371 R3 2.07228 0.00005 0.00132 -0.00006 0.00126 2.07354 R4 2.07027 0.00003 0.00045 0.00003 0.00048 2.07075 R5 2.89205 -0.00005 -0.00102 0.00046 -0.00056 2.89149 R6 2.07868 0.00009 0.00088 0.00023 0.00111 2.07979 R7 2.07298 -0.00013 0.00124 -0.00098 0.00026 2.07325 R8 2.77375 0.00011 0.00141 -0.00093 0.00048 2.77423 R9 2.07549 -0.00007 0.00005 -0.00043 -0.00038 2.07511 R10 2.09161 0.00001 0.00035 -0.00023 0.00012 2.09172 R11 1.92516 0.00007 0.00023 0.00027 0.00049 1.92566 R12 1.92697 0.00004 0.00019 0.00012 0.00031 1.92728 A1 1.94268 0.00024 0.00001 0.00238 0.00239 1.94506 A2 1.93969 0.00019 -0.00445 0.00239 -0.00208 1.93761 A3 1.94347 0.00009 -0.00580 0.00246 -0.00336 1.94012 A4 1.87784 -0.00023 0.00328 -0.00271 0.00057 1.87841 A5 1.87688 -0.00013 0.00464 -0.00175 0.00290 1.87978 A6 1.88020 -0.00020 0.00303 -0.00323 -0.00024 1.87996 A7 1.97059 0.00026 -0.00038 0.00224 0.00186 1.97244 A8 1.91488 -0.00019 -0.00477 -0.00226 -0.00703 1.90785 A9 1.92522 0.00017 -0.00390 0.00569 0.00178 1.92700 A10 1.90451 -0.00009 0.00194 -0.00280 -0.00088 1.90364 A11 1.88854 -0.00016 0.00456 -0.00101 0.00354 1.89208 A12 1.85638 0.00000 0.00296 -0.00218 0.00075 1.85713 A13 1.93206 0.00030 -0.00054 0.00257 0.00203 1.93409 A14 1.90690 -0.00024 -0.00097 -0.00075 -0.00172 1.90518 A15 1.89964 0.00003 0.00189 0.00022 0.00211 1.90175 A16 1.87640 0.00005 -0.00027 0.00057 0.00030 1.87670 A17 1.98987 -0.00022 -0.00035 -0.00274 -0.00309 1.98678 A18 1.85611 0.00005 0.00017 0.00005 0.00022 1.85633 A19 1.91717 -0.00001 -0.00012 -0.00099 -0.00111 1.91606 A20 1.91062 -0.00008 0.00031 -0.00232 -0.00201 1.90861 A21 1.84913 -0.00009 0.00113 -0.00267 -0.00155 1.84758 D1 -0.90931 -0.00022 -0.20906 -0.01847 -0.22753 -1.13684 D2 1.21908 -0.00030 -0.21028 -0.02216 -0.23244 0.98664 D3 -3.02464 -0.00031 -0.21187 -0.02280 -0.23467 3.02388 D4 1.18347 -0.00022 -0.20789 -0.01870 -0.22661 0.95686 D5 -2.97132 -0.00030 -0.20911 -0.02239 -0.23152 3.08034 D6 -0.93186 -0.00031 -0.21070 -0.02304 -0.23375 -1.16560 D7 -3.00342 -0.00028 -0.21104 -0.01952 -0.23055 3.04922 D8 -0.87502 -0.00036 -0.21226 -0.02321 -0.23546 -1.11049 D9 1.16444 -0.00037 -0.21385 -0.02385 -0.23769 0.92675 D10 -3.06518 -0.00026 0.00555 -0.05644 -0.05090 -3.11607 D11 -1.00203 -0.00017 0.00430 -0.05467 -0.05038 -1.05241 D12 1.01795 -0.00022 0.00501 -0.05490 -0.04989 0.96806 D13 1.08380 -0.00012 0.01051 -0.05306 -0.04254 1.04126 D14 -3.13625 -0.00003 0.00926 -0.05128 -0.04202 3.10492 D15 -1.11627 -0.00008 0.00998 -0.05151 -0.04153 -1.15780 D16 -0.92917 0.00001 0.00359 -0.04846 -0.04488 -0.97405 D17 1.13397 0.00011 0.00234 -0.04669 -0.04435 1.08962 D18 -3.12923 0.00005 0.00305 -0.04692 -0.04387 3.11008 D19 3.08101 0.00009 -0.00055 0.01182 0.01127 3.09228 D20 -1.17866 -0.00007 0.00092 0.00671 0.00763 -1.17103 D21 0.99938 0.00017 0.00111 0.01091 0.01202 1.01139 D22 3.02289 0.00001 0.00258 0.00580 0.00838 3.03127 D23 -1.05350 0.00021 0.00127 0.01208 0.01335 -1.04015 D24 0.97002 0.00004 0.00274 0.00697 0.00971 0.97973 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.360165 0.001800 NO RMS Displacement 0.097987 0.001200 NO Predicted change in Energy=-3.294318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027994 0.035415 -0.060321 2 6 0 0.005247 0.137078 1.464305 3 6 0 1.392323 -0.131811 2.051633 4 7 0 1.361824 -0.056040 3.517420 5 1 0 2.281158 -0.283252 3.893706 6 1 0 1.173807 0.904996 3.802365 7 1 0 1.708162 -1.147693 1.779505 8 1 0 2.121018 0.557234 1.583198 9 1 0 -0.325944 1.141309 1.769424 10 1 0 -0.703304 -0.571783 1.910550 11 1 0 0.584497 0.816688 -0.527942 12 1 0 0.356479 -0.935064 -0.398488 13 1 0 -1.049954 0.140368 -0.441570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528373 0.000000 3 C 2.550610 1.530109 0.000000 4 N 3.839295 2.468375 1.468060 0.000000 5 H 4.589995 3.355359 2.050901 1.019015 0.000000 6 H 4.137733 2.724289 2.046406 1.019871 1.626808 7 H 2.792659 2.156364 1.098101 2.081346 2.354873 8 H 2.755304 2.160359 1.106893 2.166494 2.463840 9 H 2.158643 1.100575 2.157062 2.708818 3.652250 10 H 2.170038 1.097116 2.145957 2.666978 3.594881 11 H 1.097362 2.183220 2.864689 4.210801 4.862047 12 H 1.097272 2.177809 2.778720 4.137359 4.748914 13 H 1.095796 2.178491 3.500694 4.639919 5.483647 6 7 8 9 10 6 H 0.000000 7 H 2.931046 0.000000 8 H 2.437796 1.765153 0.000000 9 H 2.537311 3.062225 2.522587 0.000000 10 H 3.046865 2.482743 3.059189 1.759830 0.000000 11 H 4.371114 3.231986 2.623952 2.492422 3.087479 12 H 4.658435 2.572142 3.044279 3.078452 2.566471 13 H 4.851881 3.768220 3.785304 2.532700 2.481894 11 12 13 11 H 0.000000 12 H 1.771267 0.000000 13 H 1.770960 1.771006 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926505 0.134021 0.023955 2 6 0 -0.546756 -0.518211 -0.058569 3 6 0 0.598778 0.492552 0.027117 4 7 0 1.898156 -0.180295 -0.091610 5 1 0 2.646819 0.510900 -0.079594 6 1 0 2.049709 -0.769545 0.726895 7 1 0 0.516400 1.202164 -0.806844 8 1 0 0.485736 1.086566 0.954252 9 1 0 -0.441323 -1.251081 0.755711 10 1 0 -0.444280 -1.079378 -0.995720 11 1 0 -2.092176 0.599689 1.003704 12 1 0 -2.038765 0.915163 -0.738424 13 1 0 -2.722314 -0.602588 -0.133729 --------------------------------------------------------------------- Rotational constants (GHZ): 25.2023936 3.7024432 3.4678781 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9127309823 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.49D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.019818 0.001690 0.000506 Ang= -2.28 deg. 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 canonical form, NReq=5684669. 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) = -174.483666151 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159076 -0.000005849 -0.001273228 2 6 -0.000128583 -0.000038776 0.001576075 3 6 0.000260359 0.000613320 0.000080113 4 7 -0.000237507 -0.000089785 0.000104683 5 1 -0.000048823 0.000136933 -0.000030682 6 1 0.000017649 -0.000049138 0.000043733 7 1 -0.000164349 -0.000001231 -0.000096781 8 1 0.000076667 -0.000074339 -0.000185052 9 1 -0.000248810 -0.000365838 0.000401121 10 1 0.000349122 0.000106440 0.000233179 11 1 0.000105092 -0.000488139 -0.000110737 12 1 -0.000425506 0.000039593 -0.000437827 13 1 0.000285614 0.000216809 -0.000304596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576075 RMS 0.000398218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002127578 RMS 0.000343908 Search for a local minimum. Step number 12 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 11 12 DE= -1.00D-04 DEPred=-3.29D-04 R= 3.04D-01 Trust test= 3.04D-01 RLast= 7.11D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00260 0.00732 0.03388 0.03664 Eigenvalues --- 0.04228 0.04730 0.05392 0.05423 0.05469 Eigenvalues --- 0.08474 0.09124 0.12191 0.12543 0.14972 Eigenvalues --- 0.15873 0.16013 0.16070 0.16195 0.20468 Eigenvalues --- 0.22578 0.27670 0.29230 0.31488 0.31765 Eigenvalues --- 0.31914 0.31931 0.32108 0.32166 0.32416 Eigenvalues --- 0.43443 0.44276 0.49160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.20753985D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85646 -0.21258 0.35612 Iteration 1 RMS(Cart)= 0.06033673 RMS(Int)= 0.00317626 Iteration 2 RMS(Cart)= 0.00330007 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88821 0.00213 0.00714 0.00377 0.01091 2.89912 R2 2.07371 -0.00024 -0.00021 -0.00038 -0.00059 2.07312 R3 2.07354 -0.00005 -0.00093 0.00015 -0.00078 2.07277 R4 2.07075 -0.00014 -0.00032 -0.00023 -0.00056 2.07020 R5 2.89149 -0.00020 0.00066 -0.00121 -0.00055 2.89094 R6 2.07979 -0.00014 -0.00065 -0.00030 -0.00095 2.07883 R7 2.07325 -0.00020 -0.00074 -0.00020 -0.00094 2.07231 R8 2.77423 0.00012 -0.00086 0.00068 -0.00018 2.77405 R9 2.07511 -0.00002 0.00003 -0.00013 -0.00011 2.07500 R10 2.09172 0.00008 -0.00021 0.00016 -0.00005 2.09167 R11 1.92566 -0.00008 -0.00020 -0.00018 -0.00038 1.92528 R12 1.92728 -0.00004 -0.00015 -0.00008 -0.00023 1.92705 A1 1.94506 0.00016 -0.00035 0.00052 0.00017 1.94523 A2 1.93761 0.00057 0.00280 0.00205 0.00486 1.94247 A3 1.94012 0.00033 0.00375 0.00040 0.00415 1.94427 A4 1.87841 -0.00039 -0.00193 -0.00121 -0.00314 1.87527 A5 1.87978 -0.00028 -0.00303 -0.00035 -0.00339 1.87639 A6 1.87996 -0.00047 -0.00167 -0.00159 -0.00324 1.87672 A7 1.97244 -0.00008 -0.00005 0.00022 0.00016 1.97260 A8 1.90785 0.00027 0.00369 0.00061 0.00431 1.91216 A9 1.92700 0.00021 0.00194 0.00121 0.00316 1.93016 A10 1.90364 -0.00021 -0.00097 -0.00194 -0.00290 1.90074 A11 1.89208 -0.00004 -0.00308 0.00127 -0.00181 1.89027 A12 1.85713 -0.00016 -0.00177 -0.00151 -0.00327 1.85387 A13 1.93409 -0.00033 0.00001 -0.00201 -0.00199 1.93209 A14 1.90518 -0.00008 0.00079 -0.00207 -0.00128 1.90390 A15 1.90175 0.00009 -0.00137 0.00165 0.00028 1.90204 A16 1.87670 0.00017 0.00011 0.00015 0.00025 1.87695 A17 1.98678 0.00021 0.00064 0.00200 0.00264 1.98942 A18 1.85633 -0.00006 -0.00013 0.00017 0.00004 1.85637 A19 1.91606 -0.00003 0.00023 0.00029 0.00052 1.91658 A20 1.90861 0.00007 0.00011 0.00093 0.00104 1.90965 A21 1.84758 -0.00006 -0.00041 0.00049 0.00007 1.84765 D1 -1.13684 0.00027 0.15038 -0.00080 0.14959 -0.98725 D2 0.98664 0.00014 0.15178 -0.00270 0.14908 1.13572 D3 3.02388 0.00023 0.15299 -0.00347 0.14951 -3.10979 D4 0.95686 0.00027 0.14959 -0.00061 0.14900 1.10586 D5 3.08034 0.00015 0.15099 -0.00250 0.14849 -3.05435 D6 -1.16560 0.00023 0.15220 -0.00327 0.14893 -1.01668 D7 3.04922 0.00029 0.15193 -0.00098 0.15095 -3.08302 D8 -1.11049 0.00016 0.15333 -0.00288 0.15044 -0.96004 D9 0.92675 0.00024 0.15454 -0.00365 0.15088 1.07763 D10 -3.11607 0.00001 0.00418 0.00443 0.00862 -3.10746 D11 -1.05241 -0.00003 0.00481 0.00213 0.00694 -1.04547 D12 0.96806 -0.00009 0.00434 0.00210 0.00644 0.97450 D13 1.04126 -0.00013 0.00019 0.00489 0.00508 1.04633 D14 3.10492 -0.00017 0.00082 0.00259 0.00340 3.10833 D15 -1.15780 -0.00023 0.00034 0.00256 0.00290 -1.15490 D16 -0.97405 0.00020 0.00442 0.00703 0.01145 -0.96260 D17 1.08962 0.00016 0.00505 0.00473 0.00978 1.09939 D18 3.11008 0.00010 0.00458 0.00469 0.00927 3.11936 D19 3.09228 -0.00002 -0.00131 0.00363 0.00232 3.09460 D20 -1.17103 -0.00006 -0.00162 0.00491 0.00329 -1.16773 D21 1.01139 0.00017 -0.00235 0.00721 0.00487 1.01626 D22 3.03127 0.00012 -0.00265 0.00849 0.00584 3.03711 D23 -1.04015 0.00001 -0.00263 0.00574 0.00310 -1.03704 D24 0.97973 -0.00004 -0.00294 0.00702 0.00408 0.98381 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.227289 0.001800 NO RMS Displacement 0.060261 0.001200 NO Predicted change in Energy=-7.689675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030776 0.027759 -0.062891 2 6 0 0.004322 0.120381 1.468055 3 6 0 1.399937 -0.112633 2.049694 4 7 0 1.366519 -0.058732 3.516287 5 1 0 2.292643 -0.259522 3.890398 6 1 0 1.144780 0.890538 3.815635 7 1 0 1.745613 -1.114681 1.763143 8 1 0 2.106210 0.604411 1.589070 9 1 0 -0.353169 1.111180 1.785350 10 1 0 -0.681181 -0.609971 1.914423 11 1 0 0.674184 0.730775 -0.523668 12 1 0 0.236203 -0.978824 -0.407297 13 1 0 -1.027966 0.256764 -0.454414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534147 0.000000 3 C 2.555321 1.529817 0.000000 4 N 3.843232 2.466357 1.467964 0.000000 5 H 4.594486 3.353876 2.051022 1.018813 0.000000 6 H 4.143583 2.721197 2.046950 1.019750 1.626597 7 H 2.791976 2.155122 1.098045 2.081407 2.357064 8 H 2.761922 2.160293 1.106865 2.168195 2.465208 9 H 2.166502 1.100072 2.154293 2.705950 3.648339 10 H 2.177038 1.096618 2.143990 2.657613 3.587606 11 H 1.097049 2.188209 2.803613 4.174193 4.804589 12 H 1.096860 2.186084 2.853308 4.185534 4.818353 13 H 1.095500 2.186346 3.507381 4.647533 5.492758 6 7 8 9 10 6 H 0.000000 7 H 2.931659 0.000000 8 H 2.442091 1.765109 0.000000 9 H 2.532704 3.059385 2.518707 0.000000 10 H 3.033193 2.483334 3.057797 1.756876 0.000000 11 H 4.367669 3.127806 2.555450 2.555724 3.094980 12 H 4.706716 2.647185 3.160544 3.085964 2.523495 13 H 4.832785 3.806726 3.757625 2.490366 2.546150 11 12 13 11 H 0.000000 12 H 1.768643 0.000000 13 H 1.768275 1.768338 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930238 0.132965 0.020955 2 6 0 -0.543779 -0.519343 -0.055398 3 6 0 0.599496 0.493553 0.030065 4 7 0 1.898610 -0.178558 -0.094387 5 1 0 2.647453 0.512108 -0.080481 6 1 0 2.052265 -0.772712 0.720021 7 1 0 0.513094 1.203629 -0.803019 8 1 0 0.486639 1.086319 0.957988 9 1 0 -0.434847 -1.249415 0.760254 10 1 0 -0.434277 -1.084362 -0.988851 11 1 0 -2.043569 0.728757 0.935125 12 1 0 -2.103265 0.801796 -0.831001 13 1 0 -2.726642 -0.619263 0.016945 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1905267 3.6960132 3.4611759 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8301896080 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.013168 -0.001139 -0.000603 Ang= 1.52 deg. 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 canonical form, NReq=5684669. 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) = -174.483737366 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048345 -0.000008158 0.000962998 2 6 0.000107985 0.000060171 -0.001044428 3 6 0.000017431 -0.000266493 -0.000134330 4 7 -0.000093133 -0.000200496 0.000003182 5 1 0.000083482 0.000073316 0.000028322 6 1 0.000001397 0.000087742 -0.000036362 7 1 0.000145415 -0.000071225 0.000010945 8 1 -0.000005570 0.000022104 0.000041366 9 1 0.000003705 0.000286295 -0.000262664 10 1 -0.000215225 -0.000047103 -0.000241826 11 1 0.000004748 0.000286822 0.000191455 12 1 0.000211527 -0.000087216 0.000232533 13 1 -0.000213418 -0.000135759 0.000248809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044428 RMS 0.000269573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637851 RMS 0.000254161 Search for a local minimum. Step number 13 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 11 12 13 DE= -7.12D-05 DEPred=-7.69D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 4.0363D+00 1.3498D+00 Trust test= 9.26D-01 RLast= 4.50D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00261 0.00708 0.03397 0.03641 Eigenvalues --- 0.04244 0.04717 0.05374 0.05379 0.05473 Eigenvalues --- 0.08622 0.09097 0.12197 0.12559 0.14968 Eigenvalues --- 0.15898 0.15995 0.16048 0.16409 0.20428 Eigenvalues --- 0.22563 0.27976 0.31252 0.31485 0.31860 Eigenvalues --- 0.31894 0.32074 0.32108 0.32183 0.32661 Eigenvalues --- 0.43445 0.44276 0.49147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.39917172D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57204 0.39319 0.01468 0.02009 Iteration 1 RMS(Cart)= 0.01964580 RMS(Int)= 0.00033655 Iteration 2 RMS(Cart)= 0.00034968 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89912 -0.00164 -0.00415 -0.00021 -0.00436 2.89475 R2 2.07312 0.00011 0.00027 -0.00015 0.00013 2.07325 R3 2.07277 0.00006 0.00025 0.00006 0.00031 2.07308 R4 2.07020 0.00008 0.00021 -0.00001 0.00019 2.07039 R5 2.89094 0.00016 0.00029 -0.00005 0.00024 2.89118 R6 2.07883 0.00018 0.00034 0.00015 0.00049 2.07933 R7 2.07231 0.00007 0.00035 -0.00014 0.00021 2.07252 R8 2.77405 -0.00001 0.00002 0.00002 0.00004 2.77409 R9 2.07500 0.00011 0.00006 0.00014 0.00020 2.07521 R10 2.09167 -0.00001 0.00001 0.00005 0.00006 2.09173 R11 1.92528 0.00007 0.00014 0.00000 0.00014 1.92542 R12 1.92705 0.00007 0.00008 0.00004 0.00012 1.92717 A1 1.94523 -0.00024 -0.00016 -0.00044 -0.00060 1.94463 A2 1.94247 -0.00026 -0.00187 0.00050 -0.00137 1.94110 A3 1.94427 -0.00029 -0.00148 -0.00027 -0.00175 1.94252 A4 1.87527 0.00028 0.00122 0.00011 0.00133 1.87660 A5 1.87639 0.00029 0.00120 0.00035 0.00155 1.87794 A6 1.87672 0.00028 0.00130 -0.00023 0.00107 1.87780 A7 1.97260 -0.00001 -0.00012 0.00001 -0.00012 1.97249 A8 1.91216 -0.00018 -0.00145 -0.00026 -0.00171 1.91045 A9 1.93016 -0.00017 -0.00129 -0.00025 -0.00154 1.92862 A10 1.90074 0.00020 0.00121 0.00032 0.00153 1.90226 A11 1.89027 0.00010 0.00051 0.00045 0.00096 1.89123 A12 1.85387 0.00008 0.00128 -0.00027 0.00101 1.85488 A13 1.93209 -0.00006 0.00080 -0.00083 -0.00003 1.93206 A14 1.90390 0.00014 0.00064 0.00006 0.00070 1.90460 A15 1.90204 -0.00001 -0.00025 0.00018 -0.00007 1.90196 A16 1.87695 -0.00003 -0.00011 0.00018 0.00007 1.87702 A17 1.98942 0.00000 -0.00101 0.00056 -0.00045 1.98897 A18 1.85637 -0.00003 -0.00003 -0.00014 -0.00017 1.85620 A19 1.91658 0.00001 -0.00018 -0.00029 -0.00047 1.91611 A20 1.90965 -0.00012 -0.00039 -0.00051 -0.00090 1.90875 A21 1.84765 0.00000 -0.00001 -0.00083 -0.00085 1.84680 D1 -0.98725 -0.00016 -0.04947 0.00018 -0.04929 -1.03654 D2 1.13572 -0.00004 -0.04904 0.00040 -0.04864 1.08708 D3 -3.10979 -0.00016 -0.04910 -0.00023 -0.04933 3.12407 D4 1.10586 -0.00015 -0.04928 0.00036 -0.04892 1.05694 D5 -3.05435 -0.00003 -0.04886 0.00058 -0.04827 -3.10263 D6 -1.01668 -0.00014 -0.04892 -0.00005 -0.04896 -1.06564 D7 -3.08302 -0.00017 -0.04988 0.00022 -0.04966 -3.13268 D8 -0.96004 -0.00004 -0.04945 0.00044 -0.04902 -1.00906 D9 1.07763 -0.00016 -0.04951 -0.00019 -0.04970 1.02793 D10 -3.10746 0.00001 -0.00209 -0.00030 -0.00240 -3.10985 D11 -1.04547 0.00002 -0.00136 -0.00054 -0.00190 -1.04736 D12 0.97450 0.00006 -0.00118 -0.00057 -0.00175 0.97274 D13 1.04633 0.00011 -0.00103 -0.00020 -0.00123 1.04511 D14 3.10833 0.00012 -0.00029 -0.00044 -0.00073 3.10759 D15 -1.15490 0.00016 -0.00011 -0.00047 -0.00058 -1.15548 D16 -0.96260 -0.00014 -0.00345 -0.00029 -0.00375 -0.96634 D17 1.09939 -0.00014 -0.00272 -0.00053 -0.00325 1.09615 D18 3.11936 -0.00010 -0.00254 -0.00056 -0.00310 3.11625 D19 3.09460 0.00011 -0.00137 0.00388 0.00251 3.09711 D20 -1.16773 0.00004 -0.00170 0.00242 0.00072 -1.16702 D21 1.01626 0.00000 -0.00254 0.00417 0.00163 1.01789 D22 3.03711 -0.00007 -0.00287 0.00271 -0.00016 3.03695 D23 -1.03704 0.00005 -0.00183 0.00389 0.00206 -1.03498 D24 0.98381 -0.00002 -0.00217 0.00244 0.00027 0.98407 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.074710 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-3.384625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029810 0.030296 -0.061564 2 6 0 0.004953 0.125962 1.466887 3 6 0 1.397952 -0.119393 2.050060 4 7 0 1.364666 -0.058576 3.516405 5 1 0 2.289269 -0.265320 3.891237 6 1 0 1.152275 0.894514 3.810560 7 1 0 1.733872 -1.126144 1.768022 8 1 0 2.111820 0.588486 1.586897 9 1 0 -0.344044 1.121425 1.779917 10 1 0 -0.688549 -0.597194 1.912892 11 1 0 0.646104 0.760228 -0.524168 12 1 0 0.275738 -0.966103 -0.404043 13 1 0 -1.036928 0.219265 -0.449316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531837 0.000000 3 C 2.553403 1.529945 0.000000 4 N 3.841136 2.466454 1.467983 0.000000 5 H 4.592402 3.353904 2.050774 1.018888 0.000000 6 H 4.139752 2.720261 2.046393 1.019812 1.626186 7 H 2.792009 2.155832 1.098152 2.081552 2.357440 8 H 2.759634 2.160374 1.106896 2.167931 2.463829 9 H 2.163414 1.100333 2.155726 2.706932 3.648982 10 H 2.173973 1.096732 2.144899 2.660273 3.590457 11 H 1.097116 2.185788 2.822349 4.184853 4.821570 12 H 1.097024 2.183188 2.828233 4.168847 4.795293 13 H 1.095603 2.183130 3.505739 4.644544 5.489882 6 7 8 9 10 6 H 0.000000 7 H 2.931429 0.000000 8 H 2.441118 1.765108 0.000000 9 H 2.532582 3.060955 2.520427 0.000000 10 H 3.035617 2.483727 3.058459 1.757844 0.000000 11 H 4.366247 3.161609 2.575736 2.533706 3.092435 12 H 4.689680 2.620999 3.122785 3.084086 2.536559 13 H 4.836849 3.795266 3.767904 2.502690 2.523489 11 12 13 11 H 0.000000 12 H 1.769694 0.000000 13 H 1.769418 1.769248 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928577 0.133225 0.021850 2 6 0 -0.544622 -0.518774 -0.056208 3 6 0 0.599249 0.493657 0.029084 4 7 0 1.898072 -0.179335 -0.093856 5 1 0 2.647169 0.511117 -0.077653 6 1 0 2.049726 -0.773114 0.721279 7 1 0 0.514136 1.203739 -0.804268 8 1 0 0.486393 1.086886 0.956749 9 1 0 -0.437294 -1.249842 0.759116 10 1 0 -0.437848 -1.082709 -0.990765 11 1 0 -2.058145 0.687215 0.959917 12 1 0 -2.081516 0.840109 -0.803005 13 1 0 -2.725428 -0.616704 -0.032739 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1870822 3.6997325 3.4645838 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8687096704 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004368 0.000377 0.000225 Ang= -0.50 deg. 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 canonical form, NReq=5684669. 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) = -174.483772588 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001688 0.000003649 0.000155327 2 6 0.000038168 -0.000019563 -0.000197123 3 6 -0.000023046 -0.000001572 -0.000080949 4 7 -0.000010662 -0.000078080 0.000069725 5 1 0.000056604 0.000023944 0.000030430 6 1 -0.000039353 0.000048917 0.000000621 7 1 -0.000001348 -0.000008556 -0.000010569 8 1 0.000014574 0.000005417 0.000009731 9 1 -0.000003317 0.000033536 -0.000033825 10 1 -0.000028939 -0.000026457 -0.000024129 11 1 0.000015715 0.000033509 0.000021578 12 1 0.000008035 -0.000006405 0.000025750 13 1 -0.000028120 -0.000008340 0.000033434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197123 RMS 0.000050927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240757 RMS 0.000040359 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -3.52D-05 DEPred=-3.38D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 4.0363D+00 4.4288D-01 Trust test= 1.04D+00 RLast= 1.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00261 0.00690 0.03398 0.03636 Eigenvalues --- 0.04242 0.04718 0.05385 0.05391 0.05471 Eigenvalues --- 0.08625 0.09095 0.12197 0.12568 0.14973 Eigenvalues --- 0.15862 0.15971 0.16045 0.16425 0.20407 Eigenvalues --- 0.22567 0.27976 0.31198 0.31482 0.31856 Eigenvalues --- 0.31890 0.32054 0.32109 0.32181 0.32617 Eigenvalues --- 0.43439 0.44276 0.49142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.85853218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14250 -0.13647 -0.01621 0.00330 0.00688 Iteration 1 RMS(Cart)= 0.00087286 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89475 -0.00024 -0.00039 -0.00019 -0.00057 2.89418 R2 2.07325 0.00002 0.00002 0.00003 0.00005 2.07330 R3 2.07308 0.00000 0.00001 -0.00002 -0.00001 2.07307 R4 2.07039 0.00001 0.00001 0.00003 0.00004 2.07043 R5 2.89118 0.00001 0.00005 -0.00013 -0.00008 2.89109 R6 2.07933 0.00002 0.00004 0.00001 0.00006 2.07939 R7 2.07252 0.00002 0.00001 0.00007 0.00007 2.07260 R8 2.77409 0.00010 -0.00002 0.00026 0.00025 2.77433 R9 2.07521 0.00001 0.00003 -0.00002 0.00001 2.07521 R10 2.09173 0.00001 0.00000 -0.00001 -0.00001 2.09172 R11 1.92542 0.00006 0.00001 0.00008 0.00009 1.92551 R12 1.92717 0.00005 0.00001 0.00007 0.00008 1.92724 A1 1.94463 -0.00003 -0.00011 0.00003 -0.00008 1.94456 A2 1.94110 -0.00002 -0.00010 0.00000 -0.00009 1.94101 A3 1.94252 -0.00005 -0.00013 -0.00020 -0.00033 1.94219 A4 1.87660 0.00003 0.00013 0.00010 0.00023 1.87683 A5 1.87794 0.00004 0.00012 0.00010 0.00022 1.87816 A6 1.87780 0.00003 0.00010 -0.00002 0.00008 1.87788 A7 1.97249 0.00004 -0.00003 0.00030 0.00027 1.97276 A8 1.91045 -0.00003 -0.00009 -0.00031 -0.00040 1.91005 A9 1.92862 -0.00003 -0.00018 0.00002 -0.00016 1.92846 A10 1.90226 0.00000 0.00019 -0.00022 -0.00003 1.90223 A11 1.89123 0.00001 0.00004 0.00014 0.00018 1.89141 A12 1.85488 0.00002 0.00009 0.00006 0.00015 1.85503 A13 1.93206 0.00001 -0.00003 -0.00002 -0.00005 1.93201 A14 1.90460 0.00000 0.00012 -0.00006 0.00006 1.90467 A15 1.90196 0.00000 -0.00005 0.00008 0.00003 1.90200 A16 1.87702 0.00000 0.00001 0.00006 0.00007 1.87709 A17 1.98897 -0.00001 -0.00001 -0.00014 -0.00015 1.98882 A18 1.85620 0.00000 -0.00003 0.00008 0.00005 1.85625 A19 1.91611 0.00002 -0.00005 0.00014 0.00009 1.91620 A20 1.90875 -0.00003 -0.00010 -0.00013 -0.00023 1.90852 A21 1.84680 0.00000 -0.00012 0.00015 0.00003 1.84683 D1 -1.03654 0.00000 -0.00153 0.00046 -0.00107 -1.03761 D2 1.08708 0.00000 -0.00138 0.00016 -0.00121 1.08587 D3 3.12407 -0.00002 -0.00143 0.00006 -0.00137 3.12270 D4 1.05694 0.00000 -0.00150 0.00061 -0.00089 1.05604 D5 -3.10263 0.00001 -0.00135 0.00031 -0.00104 -3.10367 D6 -1.06564 -0.00001 -0.00141 0.00021 -0.00119 -1.06683 D7 -3.13268 0.00000 -0.00152 0.00045 -0.00107 -3.13375 D8 -1.00906 0.00000 -0.00137 0.00015 -0.00122 -1.01028 D9 1.02793 -0.00002 -0.00143 0.00005 -0.00137 1.02656 D10 -3.10985 -0.00001 0.00017 -0.00009 0.00008 -3.10977 D11 -1.04736 0.00000 0.00024 -0.00006 0.00017 -1.04719 D12 0.97274 0.00000 0.00024 0.00005 0.00029 0.97304 D13 1.04511 0.00001 0.00017 0.00026 0.00044 1.04554 D14 3.10759 0.00002 0.00024 0.00029 0.00053 3.10812 D15 -1.15548 0.00002 0.00025 0.00040 0.00065 -1.15483 D16 -0.96634 -0.00002 -0.00005 0.00023 0.00019 -0.96616 D17 1.09615 -0.00001 0.00002 0.00026 0.00028 1.09642 D18 3.11625 -0.00001 0.00003 0.00037 0.00040 3.11665 D19 3.09711 0.00002 0.00026 0.00226 0.00253 3.09964 D20 -1.16702 0.00002 0.00003 0.00245 0.00248 -1.16454 D21 1.01789 0.00002 0.00013 0.00231 0.00244 1.02033 D22 3.03695 0.00001 -0.00010 0.00249 0.00239 3.03934 D23 -1.03498 0.00002 0.00016 0.00225 0.00241 -1.03257 D24 0.98407 0.00001 -0.00007 0.00243 0.00237 0.98644 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003511 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-2.984475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029840 0.030414 -0.061401 2 6 0 0.005333 0.126051 1.466738 3 6 0 1.398171 -0.119891 2.049931 4 7 0 1.364785 -0.059066 3.516404 5 1 0 2.289841 -0.263843 3.891329 6 1 0 1.150417 0.893705 3.810300 7 1 0 1.733779 -1.126737 1.767840 8 1 0 2.112333 0.587825 1.586985 9 1 0 -0.343047 1.121870 1.779429 10 1 0 -0.688696 -0.596647 1.912763 11 1 0 0.645535 0.760802 -0.524134 12 1 0 0.276038 -0.965877 -0.403892 13 1 0 -1.037332 0.218840 -0.448508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531534 0.000000 3 C 2.553337 1.529901 0.000000 4 N 3.841051 2.466476 1.468113 0.000000 5 H 4.592558 3.354047 2.050986 1.018936 0.000000 6 H 4.138641 2.718969 2.046377 1.019854 1.626276 7 H 2.792038 2.155844 1.098156 2.081719 2.358600 8 H 2.759854 2.160357 1.106892 2.167937 2.463097 9 H 2.162876 1.100363 2.155686 2.707098 3.648619 10 H 2.173619 1.096771 2.145023 2.660346 3.591262 11 H 1.097141 2.185484 2.822746 4.185146 4.821821 12 H 1.097021 2.182852 2.827741 4.168500 4.795537 13 H 1.095626 2.182643 3.505511 4.644128 5.489740 6 7 8 9 10 6 H 0.000000 7 H 2.931577 0.000000 8 H 2.441716 1.765144 0.000000 9 H 2.531191 3.060976 2.520145 0.000000 10 H 3.033831 2.484025 3.058573 1.757996 0.000000 11 H 4.365763 3.162313 2.576479 2.532601 3.092136 12 H 4.688496 2.620554 3.122429 3.083641 2.536519 13 H 4.835197 3.794974 3.768259 2.502239 2.522333 11 12 13 11 H 0.000000 12 H 1.769860 0.000000 13 H 1.769599 1.769317 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928470 0.133127 0.021841 2 6 0 -0.544663 -0.518483 -0.056127 3 6 0 0.599248 0.493850 0.028996 4 7 0 1.898095 -0.179365 -0.094028 5 1 0 2.647499 0.510768 -0.075540 6 1 0 2.048498 -0.774880 0.720123 7 1 0 0.514113 1.203974 -0.804325 8 1 0 0.486664 1.087019 0.956727 9 1 0 -0.437534 -1.249240 0.759542 10 1 0 -0.438054 -1.082744 -0.990552 11 1 0 -2.058461 0.686305 0.960358 12 1 0 -2.081115 0.840526 -0.802624 13 1 0 -2.724960 -0.617144 -0.033765 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1881653 3.7000039 3.4647855 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8717141178 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000015 0.000021 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -174.483773025 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004593 -0.000010355 0.000047315 2 6 -0.000004014 0.000016764 -0.000063691 3 6 0.000002213 0.000005092 -0.000004413 4 7 -0.000016784 -0.000059850 0.000020834 5 1 0.000023446 0.000026197 0.000006279 6 1 -0.000016253 0.000021825 0.000001338 7 1 0.000001468 -0.000007010 -0.000004793 8 1 0.000008292 0.000003577 -0.000003220 9 1 -0.000009323 0.000008710 0.000003465 10 1 -0.000002669 -0.000007571 -0.000006963 11 1 -0.000000553 0.000006535 0.000003092 12 1 0.000009737 0.000000341 -0.000003492 13 1 -0.000000154 -0.000004255 0.000004250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063691 RMS 0.000018767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054778 RMS 0.000010910 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -4.38D-07 DEPred=-2.98D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.09D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00249 0.00427 0.03408 0.03661 Eigenvalues --- 0.04237 0.04723 0.05378 0.05409 0.05466 Eigenvalues --- 0.08796 0.09091 0.12184 0.12596 0.14824 Eigenvalues --- 0.15794 0.16040 0.16063 0.16719 0.20369 Eigenvalues --- 0.22638 0.27799 0.31167 0.31644 0.31886 Eigenvalues --- 0.31915 0.32051 0.32117 0.32263 0.33507 Eigenvalues --- 0.43220 0.44285 0.48438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.47591766D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60028 -0.40846 -0.11214 -0.06906 -0.01062 Iteration 1 RMS(Cart)= 0.00096878 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89418 -0.00005 -0.00036 0.00004 -0.00032 2.89386 R2 2.07330 0.00000 -0.00001 0.00001 0.00000 2.07330 R3 2.07307 0.00000 0.00001 0.00001 0.00002 2.07309 R4 2.07043 0.00000 0.00002 -0.00001 0.00002 2.07045 R5 2.89109 0.00002 -0.00005 0.00004 -0.00001 2.89108 R6 2.07939 0.00001 0.00007 0.00001 0.00008 2.07946 R7 2.07260 0.00000 0.00001 0.00002 0.00003 2.07263 R8 2.77433 0.00002 0.00015 0.00000 0.00014 2.77447 R9 2.07521 0.00001 0.00003 0.00000 0.00003 2.07525 R10 2.09172 0.00001 0.00000 0.00001 0.00001 2.09173 R11 1.92551 0.00002 0.00006 0.00002 0.00007 1.92559 R12 1.92724 0.00002 0.00005 0.00003 0.00009 1.92733 A1 1.94456 0.00000 -0.00012 0.00008 -0.00005 1.94451 A2 1.94101 0.00000 0.00005 0.00002 0.00007 1.94108 A3 1.94219 -0.00001 -0.00024 0.00005 -0.00019 1.94201 A4 1.87683 0.00000 0.00015 -0.00007 0.00007 1.87690 A5 1.87816 0.00000 0.00019 -0.00011 0.00008 1.87824 A6 1.87788 0.00000 -0.00001 0.00002 0.00002 1.87790 A7 1.97276 0.00000 0.00017 -0.00002 0.00015 1.97291 A8 1.91005 0.00000 -0.00030 0.00022 -0.00008 1.90997 A9 1.92846 -0.00001 -0.00012 -0.00004 -0.00016 1.92830 A10 1.90223 0.00000 0.00003 0.00001 0.00004 1.90227 A11 1.89141 0.00000 0.00019 -0.00017 0.00002 1.89143 A12 1.85503 0.00000 0.00003 0.00000 0.00003 1.85506 A13 1.93201 0.00000 -0.00018 0.00014 -0.00004 1.93197 A14 1.90467 0.00000 0.00005 0.00000 0.00005 1.90472 A15 1.90200 -0.00001 0.00005 -0.00007 -0.00002 1.90198 A16 1.87709 0.00000 0.00008 -0.00007 0.00001 1.87710 A17 1.98882 0.00000 0.00000 -0.00001 -0.00001 1.98881 A18 1.85625 0.00000 0.00001 0.00000 0.00001 1.85626 A19 1.91620 0.00000 -0.00001 -0.00011 -0.00011 1.91608 A20 1.90852 -0.00002 -0.00025 -0.00007 -0.00033 1.90819 A21 1.84683 0.00000 -0.00015 -0.00006 -0.00022 1.84662 D1 -1.03761 -0.00001 -0.00059 -0.00022 -0.00081 -1.03841 D2 1.08587 0.00000 -0.00065 -0.00006 -0.00071 1.08516 D3 3.12270 0.00000 -0.00086 0.00004 -0.00082 3.12188 D4 1.05604 0.00000 -0.00045 -0.00024 -0.00070 1.05535 D5 -3.10367 0.00000 -0.00051 -0.00009 -0.00060 -3.10427 D6 -1.06683 0.00000 -0.00073 0.00002 -0.00071 -1.06754 D7 -3.13375 0.00000 -0.00059 -0.00016 -0.00075 -3.13450 D8 -1.01028 0.00000 -0.00065 -0.00001 -0.00065 -1.01093 D9 1.02656 0.00000 -0.00086 0.00010 -0.00076 1.02579 D10 -3.10977 0.00000 -0.00026 0.00095 0.00069 -3.10908 D11 -1.04719 0.00001 -0.00024 0.00095 0.00071 -1.04648 D12 0.97304 0.00000 -0.00018 0.00091 0.00074 0.97378 D13 1.04554 0.00000 -0.00002 0.00068 0.00066 1.04621 D14 3.10812 0.00000 0.00000 0.00068 0.00069 3.10881 D15 -1.15483 0.00000 0.00007 0.00065 0.00071 -1.15412 D16 -0.96616 0.00000 -0.00017 0.00077 0.00060 -0.96556 D17 1.09642 0.00000 -0.00015 0.00077 0.00062 1.09704 D18 3.11665 0.00000 -0.00008 0.00073 0.00064 3.11730 D19 3.09964 0.00002 0.00230 0.00100 0.00330 3.10294 D20 -1.16454 0.00001 0.00197 0.00082 0.00279 -1.16174 D21 1.02033 0.00002 0.00229 0.00097 0.00326 1.02359 D22 3.03934 0.00000 0.00196 0.00079 0.00275 3.04209 D23 -1.03257 0.00002 0.00223 0.00101 0.00325 -1.02932 D24 0.98644 0.00000 0.00190 0.00083 0.00273 0.98917 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004218 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-1.141088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029870 0.030401 -0.061263 2 6 0 0.005681 0.126371 1.466679 3 6 0 1.398404 -0.120244 2.049846 4 7 0 1.364912 -0.059918 3.516412 5 1 0 2.290667 -0.262073 3.891141 6 1 0 1.148185 0.892376 3.810283 7 1 0 1.733753 -1.127098 1.767415 8 1 0 2.112804 0.587445 1.587211 9 1 0 -0.342148 1.122502 1.779134 10 1 0 -0.688756 -0.595858 1.912867 11 1 0 0.645252 0.760840 -0.524290 12 1 0 0.276000 -0.965924 -0.403687 13 1 0 -1.037566 0.218626 -0.447963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531366 0.000000 3 C 2.553320 1.529895 0.000000 4 N 3.841007 2.466499 1.468188 0.000000 5 H 4.592596 3.354112 2.051004 1.018976 0.000000 6 H 4.137594 2.717454 2.046251 1.019899 1.626209 7 H 2.791816 2.155889 1.098172 2.081804 2.359796 8 H 2.760221 2.160343 1.106897 2.168003 2.461993 9 H 2.162698 1.100404 2.155742 2.707453 3.648197 10 H 2.173367 1.096787 2.145043 2.660101 3.591928 11 H 1.097144 2.185305 2.823070 4.185549 4.821802 12 H 1.097029 2.182762 2.827506 4.168183 4.795815 13 H 1.095635 2.182368 3.505400 4.643894 5.489630 6 7 8 9 10 6 H 0.000000 7 H 2.931633 0.000000 8 H 2.442442 1.765166 0.000000 9 H 2.529746 3.061078 2.519902 0.000000 10 H 3.031398 2.484335 3.058594 1.758062 0.000000 11 H 4.365634 3.162445 2.577249 2.532097 3.091915 12 H 4.687379 2.620058 3.122576 3.083558 2.536558 13 H 4.833643 3.794612 3.768659 2.502110 2.521621 11 12 13 11 H 0.000000 12 H 1.769917 0.000000 13 H 1.769660 1.769343 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928401 0.133068 0.021666 2 6 0 -0.544653 -0.518333 -0.055807 3 6 0 0.599270 0.493999 0.029067 4 7 0 1.898124 -0.179275 -0.094443 5 1 0 2.647667 0.510679 -0.072954 6 1 0 2.047297 -0.776858 0.718475 7 1 0 0.513901 1.204261 -0.804133 8 1 0 0.486979 1.087027 0.956930 9 1 0 -0.437683 -1.248823 0.760178 10 1 0 -0.437993 -1.082933 -0.990040 11 1 0 -2.058863 0.685922 0.960312 12 1 0 -2.080804 0.840657 -0.802691 13 1 0 -2.724667 -0.617409 -0.034539 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1878492 3.7002394 3.4648855 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8733541951 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 0.000015 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -174.483773188 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004185 -0.000004360 -0.000021002 2 6 -0.000022364 0.000007595 0.000023323 3 6 0.000008141 0.000002808 0.000013698 4 7 -0.000001635 -0.000005929 -0.000005665 5 1 0.000000107 0.000006018 -0.000000243 6 1 -0.000009449 0.000000508 0.000004921 7 1 -0.000001438 0.000000556 -0.000003664 8 1 0.000002041 0.000004593 -0.000000875 9 1 -0.000001819 -0.000013611 0.000008047 10 1 0.000005768 -0.000002330 0.000004989 11 1 -0.000003182 -0.000001664 -0.000009691 12 1 0.000008172 0.000007090 -0.000002719 13 1 0.000011473 -0.000001275 -0.000011119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023323 RMS 0.000008635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040016 RMS 0.000007760 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -1.63D-07 DEPred=-1.14D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.01D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00249 0.00334 0.03406 0.03691 Eigenvalues --- 0.04241 0.04718 0.05390 0.05413 0.05462 Eigenvalues --- 0.08847 0.09085 0.12180 0.12603 0.14779 Eigenvalues --- 0.15905 0.16037 0.16057 0.16926 0.20280 Eigenvalues --- 0.22752 0.27863 0.31356 0.31670 0.31888 Eigenvalues --- 0.31933 0.32116 0.32139 0.32277 0.37058 Eigenvalues --- 0.43124 0.44286 0.48435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.45704822D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36003 -0.61233 0.18610 0.04464 0.02156 Iteration 1 RMS(Cart)= 0.00017121 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 0.00004 0.00008 0.00002 0.00011 2.89397 R2 2.07330 0.00000 -0.00001 0.00001 0.00000 2.07330 R3 2.07309 0.00000 0.00000 -0.00002 -0.00001 2.07307 R4 2.07045 -0.00001 -0.00001 -0.00001 -0.00001 2.07044 R5 2.89108 0.00001 0.00001 0.00001 0.00003 2.89111 R6 2.07946 -0.00001 0.00000 -0.00002 -0.00002 2.07944 R7 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R8 2.77447 -0.00001 -0.00001 0.00001 0.00000 2.77447 R9 2.07525 0.00000 0.00000 0.00001 0.00001 2.07525 R10 2.09173 0.00000 0.00000 0.00001 0.00001 2.09175 R11 1.92559 0.00000 0.00000 0.00001 0.00001 1.92559 R12 1.92733 0.00000 0.00001 0.00001 0.00002 1.92735 A1 1.94451 0.00001 0.00004 0.00004 0.00007 1.94459 A2 1.94108 0.00000 0.00003 -0.00007 -0.00004 1.94105 A3 1.94201 0.00001 0.00004 0.00006 0.00010 1.94210 A4 1.87690 -0.00001 -0.00005 -0.00001 -0.00007 1.87684 A5 1.87824 -0.00001 -0.00006 -0.00001 -0.00007 1.87817 A6 1.87790 0.00000 -0.00002 0.00001 -0.00001 1.87789 A7 1.97291 -0.00002 -0.00001 -0.00009 -0.00010 1.97280 A8 1.90997 0.00001 0.00009 0.00000 0.00009 1.91006 A9 1.92830 0.00001 0.00002 0.00005 0.00007 1.92837 A10 1.90227 0.00000 -0.00002 0.00002 0.00000 1.90227 A11 1.89143 0.00000 -0.00006 0.00003 -0.00003 1.89140 A12 1.85506 -0.00001 -0.00002 0.00000 -0.00002 1.85503 A13 1.93197 0.00000 0.00004 -0.00003 0.00002 1.93198 A14 1.90472 -0.00001 -0.00002 -0.00005 -0.00006 1.90465 A15 1.90198 0.00000 -0.00002 0.00002 0.00000 1.90198 A16 1.87710 0.00000 -0.00002 0.00005 0.00002 1.87712 A17 1.98881 0.00000 0.00001 0.00001 0.00002 1.98883 A18 1.85626 0.00000 0.00000 0.00000 0.00000 1.85626 A19 1.91608 0.00000 -0.00004 0.00001 -0.00004 1.91605 A20 1.90819 0.00000 -0.00002 0.00003 0.00001 1.90820 A21 1.84662 0.00000 -0.00003 0.00001 -0.00002 1.84660 D1 -1.03841 0.00000 0.00002 -0.00003 -0.00001 -1.03843 D2 1.08516 0.00000 0.00006 -0.00007 -0.00001 1.08514 D3 3.12188 0.00001 0.00009 -0.00004 0.00005 3.12193 D4 1.05535 0.00000 0.00000 -0.00007 -0.00007 1.05528 D5 -3.10427 0.00000 0.00004 -0.00011 -0.00007 -3.10434 D6 -1.06754 0.00000 0.00008 -0.00008 -0.00001 -1.06754 D7 -3.13450 0.00000 0.00003 -0.00007 -0.00004 -3.13454 D8 -1.01093 0.00000 0.00007 -0.00011 -0.00004 -1.01097 D9 1.02579 0.00000 0.00011 -0.00008 0.00003 1.02582 D10 -3.10908 0.00000 0.00020 -0.00021 -0.00001 -3.10909 D11 -1.04648 0.00000 0.00019 -0.00020 -0.00001 -1.04649 D12 0.97378 0.00000 0.00017 -0.00022 -0.00005 0.97373 D13 1.04621 0.00000 0.00010 -0.00016 -0.00006 1.04615 D14 3.10881 0.00000 0.00009 -0.00015 -0.00006 3.10875 D15 -1.15412 0.00000 0.00007 -0.00017 -0.00010 -1.15422 D16 -0.96556 0.00000 0.00017 -0.00018 -0.00001 -0.96557 D17 1.09704 0.00000 0.00016 -0.00017 -0.00002 1.09703 D18 3.11730 0.00000 0.00014 -0.00019 -0.00005 3.11724 D19 3.10294 0.00000 0.00034 0.00020 0.00053 3.10348 D20 -1.16174 0.00000 0.00026 0.00023 0.00050 -1.16125 D21 1.02359 0.00000 0.00034 0.00024 0.00059 1.02417 D22 3.04209 0.00000 0.00027 0.00028 0.00055 3.04264 D23 -1.02932 0.00000 0.00036 0.00021 0.00056 -1.02876 D24 0.98917 0.00000 0.00028 0.00024 0.00053 0.98970 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-7.064826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,12) 1.097 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4682 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1069 -DE/DX = 0.0 ! ! R11 R(4,5) 1.019 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.4123 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.2159 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.2687 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5387 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6154 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.5955 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0392 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4329 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.4835 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.9921 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.371 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.287 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6936 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.1322 -DE/DX = 0.0 ! ! A15 A(2,3,8) 108.9754 -DE/DX = 0.0 ! ! A16 A(4,3,7) 107.5499 -DE/DX = 0.0 ! ! A17 A(4,3,8) 113.9506 -DE/DX = 0.0 ! ! A18 A(7,3,8) 106.3558 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7836 -DE/DX = 0.0 ! ! A20 A(3,4,6) 109.3314 -DE/DX = 0.0 ! ! A21 A(5,4,6) 105.8033 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -59.4968 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) 62.1749 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 178.8707 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 60.467 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) -177.8613 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -61.1655 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -179.5937 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -57.9221 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 58.7737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.1373 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -59.9588 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 55.7932 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 59.9433 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 178.1218 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -66.1262 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -55.3226 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 62.8559 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 178.6079 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.7855 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -66.563 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 58.6472 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 174.2987 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -58.9759 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) 56.6755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029870 0.030401 -0.061263 2 6 0 0.005681 0.126371 1.466679 3 6 0 1.398404 -0.120244 2.049846 4 7 0 1.364912 -0.059918 3.516412 5 1 0 2.290667 -0.262073 3.891141 6 1 0 1.148185 0.892376 3.810283 7 1 0 1.733753 -1.127098 1.767415 8 1 0 2.112804 0.587445 1.587211 9 1 0 -0.342148 1.122502 1.779134 10 1 0 -0.688756 -0.595858 1.912867 11 1 0 0.645252 0.760840 -0.524290 12 1 0 0.276000 -0.965924 -0.403687 13 1 0 -1.037566 0.218626 -0.447963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531366 0.000000 3 C 2.553320 1.529895 0.000000 4 N 3.841007 2.466499 1.468188 0.000000 5 H 4.592596 3.354112 2.051004 1.018976 0.000000 6 H 4.137594 2.717454 2.046251 1.019899 1.626209 7 H 2.791816 2.155889 1.098172 2.081804 2.359796 8 H 2.760221 2.160343 1.106897 2.168003 2.461993 9 H 2.162698 1.100404 2.155742 2.707453 3.648197 10 H 2.173367 1.096787 2.145043 2.660101 3.591928 11 H 1.097144 2.185305 2.823070 4.185549 4.821802 12 H 1.097029 2.182762 2.827506 4.168183 4.795815 13 H 1.095635 2.182368 3.505400 4.643894 5.489630 6 7 8 9 10 6 H 0.000000 7 H 2.931633 0.000000 8 H 2.442442 1.765166 0.000000 9 H 2.529746 3.061078 2.519902 0.000000 10 H 3.031398 2.484335 3.058594 1.758062 0.000000 11 H 4.365634 3.162445 2.577249 2.532097 3.091915 12 H 4.687379 2.620058 3.122576 3.083558 2.536558 13 H 4.833643 3.794612 3.768659 2.502110 2.521621 11 12 13 11 H 0.000000 12 H 1.769917 0.000000 13 H 1.769660 1.769343 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928401 0.133068 0.021666 2 6 0 -0.544653 -0.518333 -0.055807 3 6 0 0.599270 0.493999 0.029067 4 7 0 1.898124 -0.179275 -0.094443 5 1 0 2.647667 0.510679 -0.072954 6 1 0 2.047297 -0.776858 0.718475 7 1 0 0.513901 1.204261 -0.804133 8 1 0 0.486979 1.087027 0.956930 9 1 0 -0.437683 -1.248823 0.760178 10 1 0 -0.437993 -1.082933 -0.990040 11 1 0 -2.058863 0.685922 0.960312 12 1 0 -2.080804 0.840657 -0.802691 13 1 0 -2.724667 -0.617409 -0.034539 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1878492 3.7002394 3.4648855 ********************************************************************** 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 -- -14.30662 -10.20059 -10.17478 -10.17177 -0.87262 Alpha occ. eigenvalues -- -0.76057 -0.65458 -0.57931 -0.48003 -0.45572 Alpha occ. eigenvalues -- -0.43571 -0.40239 -0.37405 -0.34782 -0.33056 Alpha occ. eigenvalues -- -0.32546 -0.22866 Alpha virt. eigenvalues -- 0.08519 0.10390 0.13231 0.15135 0.16869 Alpha virt. eigenvalues -- 0.17487 0.18567 0.19581 0.20459 0.24337 Alpha virt. eigenvalues -- 0.25357 0.26834 0.52343 0.53628 0.54967 Alpha virt. eigenvalues -- 0.55768 0.61391 0.66460 0.69120 0.72032 Alpha virt. eigenvalues -- 0.73486 0.75753 0.82098 0.85653 0.88264 Alpha virt. eigenvalues -- 0.90153 0.91052 0.92156 0.93838 0.95493 Alpha virt. eigenvalues -- 0.97705 0.98372 1.04173 1.07191 1.32106 Alpha virt. eigenvalues -- 1.42460 1.45932 1.47162 1.62036 1.66875 Alpha virt. eigenvalues -- 1.82457 1.88812 1.92796 1.94126 1.96822 Alpha virt. eigenvalues -- 2.00934 2.09910 2.19987 2.23155 2.27216 Alpha virt. eigenvalues -- 2.34857 2.38444 2.41518 2.47570 2.56881 Alpha virt. eigenvalues -- 2.70439 2.78417 3.78255 4.16313 4.31108 Alpha virt. eigenvalues -- 4.48855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070217 0.356750 -0.040580 0.003552 -0.000242 -0.000178 2 C 0.356750 4.986068 0.387839 -0.055507 0.006118 -0.004503 3 C -0.040580 0.387839 4.869764 0.318682 -0.032081 -0.037468 4 N 0.003552 -0.055507 0.318682 6.921893 0.305993 0.306896 5 H -0.000242 0.006118 -0.032081 0.305993 0.466923 -0.033435 6 H -0.000178 -0.004503 -0.037468 0.306896 -0.033435 0.472679 7 H -0.003615 -0.031674 0.376577 -0.041897 -0.003729 0.006914 8 H 0.001766 -0.055965 0.369167 -0.047138 -0.003089 -0.005651 9 H -0.038250 0.376674 -0.042234 -0.002794 -0.000060 0.005585 10 H -0.033008 0.371293 -0.037610 0.005775 -0.000121 -0.000778 11 H 0.376265 -0.034382 -0.004799 0.000000 0.000000 -0.000003 12 H 0.378476 -0.034908 -0.004789 0.000011 0.000002 0.000014 13 H 0.374635 -0.026977 0.004135 -0.000092 0.000003 0.000001 7 8 9 10 11 12 1 C -0.003615 0.001766 -0.038250 -0.033008 0.376265 0.378476 2 C -0.031674 -0.055965 0.376674 0.371293 -0.034382 -0.034908 3 C 0.376577 0.369167 -0.042234 -0.037610 -0.004799 -0.004789 4 N -0.041897 -0.047138 -0.002794 0.005775 0.000000 0.000011 5 H -0.003729 -0.003089 -0.000060 -0.000121 0.000000 0.000002 6 H 0.006914 -0.005651 0.005585 -0.000778 -0.000003 0.000014 7 H 0.609609 -0.051470 0.006035 -0.007364 -0.000440 0.004814 8 H -0.051470 0.679290 -0.006746 0.007027 0.005518 -0.000521 9 H 0.006035 -0.006746 0.619746 -0.039420 -0.004392 0.005312 10 H -0.007364 0.007027 -0.039420 0.587164 0.005027 -0.004475 11 H -0.000440 0.005518 -0.004392 0.005027 0.581532 -0.033161 12 H 0.004814 -0.000521 0.005312 -0.004475 -0.033161 0.577580 13 H -0.000095 -0.000095 -0.003243 -0.002655 -0.031389 -0.031180 13 1 C 0.374635 2 C -0.026977 3 C 0.004135 4 N -0.000092 5 H 0.000003 6 H 0.000001 7 H -0.000095 8 H -0.000095 9 H -0.003243 10 H -0.002655 11 H -0.031389 12 H -0.031180 13 H 0.572227 Mulliken charges: 1 1 C -0.445788 2 C -0.240826 3 C -0.126604 4 N -0.715373 5 H 0.293718 6 H 0.289926 7 H 0.136334 8 H 0.107907 9 H 0.123787 10 H 0.149144 11 H 0.140224 12 H 0.142827 13 H 0.144725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018012 2 C 0.032105 3 C 0.117637 4 N -0.131730 Electronic spatial extent (au): = 402.7920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1126 Y= 0.6565 Z= 1.1714 Tot= 1.3475 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0133 YY= -27.0729 ZZ= -27.3889 XY= 1.8851 XZ= 2.8311 YZ= -1.4715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8118 YY= -0.2479 ZZ= -0.5639 XY= 1.8851 XZ= 2.8311 YZ= -1.4715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1873 YYY= -0.3396 ZZZ= 1.0346 XYY= 2.1984 XXY= 3.5283 XXZ= 5.7220 XZZ= 0.7284 YZZ= 0.0929 YYZ= 0.5467 XYZ= -2.8063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.5008 YYYY= -81.4997 ZZZZ= -50.7596 XXXY= 14.5745 XXXZ= 13.1435 YYYX= 0.7762 YYYZ= -2.1525 ZZZX= 2.9060 ZZZY= -1.3143 XXYY= -77.1312 XXZZ= -76.9841 YYZZ= -20.3980 XXYZ= -5.8927 YYXZ= 2.1188 ZZXY= -0.9126 N-N= 1.308733541951D+02 E-N=-6.658015235710D+02 KE= 1.727435653643D+02 B after Tr= 0.022515 -0.047985 0.083636 Rot= 0.999582 -0.005378 -0.000309 -0.028400 Ang= -3.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,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=1.53136606 B2=1.52989529 B3=1.468188 B4=1.01897598 B5=1.01989869 B6=1.09817241 B7=1.10689743 B8=1.10040388 B9=1.09678714 B10=1.09714376 B11=1.09702938 B12=1.09563473 A1=113.03919144 A2=110.69357577 A3=109.7835677 A4=109.33140393 A5=109.13223797 A6=108.97537808 A7=109.43294656 A8=110.48349681 A9=111.41229089 A10=111.21589 A11=111.26871884 D1=-178.1372804 D2=177.78554496 D3=-66.56298637 D4=-59.95878824 D5=55.79324324 D6=121.67164538 D7=-121.63253674 D8=-59.49675293 D9=60.46704882 D10=-179.59374031 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9N propyl amine\\ 0,1\C,-0.0301300261,0.0518171079,-0.061447246\C,0.0054214902,0.1477874 434,1.4664950903\C,1.3981443243,-0.098827305,2.0496622068\N,1.36465217 66,-0.0385014019,3.5162279405\H,2.2904077006,-0.240656368,3.8909573367 \H,1.1479249399,0.913791865,3.8100989594\H,1.7334928932,-1.1056821338, 1.7672310874\H,2.1125443286,0.6088613132,1.5870269576\H,-0.34240753,1. 1439178749,1.7789496204\H,-0.6890157605,-0.574441728,1.9126833492\H,0. 6449919608,0.7822562256,-0.5244736287\H,0.2757398702,-0.9445077481,-0. 403870732\H,-1.0378253947,0.240042639,-0.448146932\\Version=EM64L-G09R evD.01\State=1-A\HF=-174.4837732\RMSD=3.473e-09\RMSF=8.635e-06\Dipole= 0.3682062,0.3605259,-0.124574\Quadrupole=1.0084168,0.1706467,-1.179063 5,-0.1996482,1.7826298,1.8554248\PG=C01 [X(C3H9N1)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 6 minutes 46.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:34:50 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-13362/379187/Gau-25747.chk" ------------------ C3H9N propyl amine ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.029870263,0.0304007757,-0.0612632802 C,0,0.0056812533,0.1263711112,1.4666790561 C,0,1.3984040874,-0.1202436372,2.0498461726 N,0,1.3649119397,-0.0599177341,3.5164119063 H,0,2.2906674637,-0.2620727002,3.8911413025 H,0,1.1481847029,0.8923755328,3.8102829252 H,0,1.7337526563,-1.127098466,1.7674150532 H,0,2.1128040916,0.587444981,1.5872109234 H,0,-0.3421477669,1.1225015427,1.7791335862 H,0,-0.6887559974,-0.5958580602,1.9128673149 H,0,0.6452517239,0.7608398934,-0.5242896629 H,0,0.2759996333,-0.9659240803,-0.4036867662 H,0,-1.0375656316,0.2186263068,-0.4479629662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5299 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1004 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4682 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.1069 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.019 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0199 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.4123 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.2159 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.2687 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.5387 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.6154 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.5955 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0392 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.4329 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.4835 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 108.9921 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 108.371 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.287 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.6936 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.1322 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 108.9754 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 107.5499 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 113.9506 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 106.3558 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.7836 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 109.3314 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 105.8033 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -59.4968 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) 62.1749 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 178.8707 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 60.467 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) -177.8613 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -61.1655 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -179.5937 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) -57.9221 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) 58.7737 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.1373 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -59.9588 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 55.7932 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 59.9433 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 178.1218 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,8) -66.1262 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -55.3226 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,7) 62.8559 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,8) 178.6079 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 177.7855 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -66.563 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) 58.6472 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,6) 174.2987 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -58.9759 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) 56.6755 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 -0.029870 0.030401 -0.061263 2 6 0 0.005681 0.126371 1.466679 3 6 0 1.398404 -0.120244 2.049846 4 7 0 1.364912 -0.059918 3.516412 5 1 0 2.290667 -0.262073 3.891141 6 1 0 1.148185 0.892376 3.810283 7 1 0 1.733753 -1.127098 1.767415 8 1 0 2.112804 0.587445 1.587211 9 1 0 -0.342148 1.122502 1.779134 10 1 0 -0.688756 -0.595858 1.912867 11 1 0 0.645252 0.760840 -0.524290 12 1 0 0.276000 -0.965924 -0.403687 13 1 0 -1.037566 0.218626 -0.447963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531366 0.000000 3 C 2.553320 1.529895 0.000000 4 N 3.841007 2.466499 1.468188 0.000000 5 H 4.592596 3.354112 2.051004 1.018976 0.000000 6 H 4.137594 2.717454 2.046251 1.019899 1.626209 7 H 2.791816 2.155889 1.098172 2.081804 2.359796 8 H 2.760221 2.160343 1.106897 2.168003 2.461993 9 H 2.162698 1.100404 2.155742 2.707453 3.648197 10 H 2.173367 1.096787 2.145043 2.660101 3.591928 11 H 1.097144 2.185305 2.823070 4.185549 4.821802 12 H 1.097029 2.182762 2.827506 4.168183 4.795815 13 H 1.095635 2.182368 3.505400 4.643894 5.489630 6 7 8 9 10 6 H 0.000000 7 H 2.931633 0.000000 8 H 2.442442 1.765166 0.000000 9 H 2.529746 3.061078 2.519902 0.000000 10 H 3.031398 2.484335 3.058594 1.758062 0.000000 11 H 4.365634 3.162445 2.577249 2.532097 3.091915 12 H 4.687379 2.620058 3.122576 3.083558 2.536558 13 H 4.833643 3.794612 3.768659 2.502110 2.521621 11 12 13 11 H 0.000000 12 H 1.769917 0.000000 13 H 1.769660 1.769343 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928401 0.133068 0.021666 2 6 0 -0.544653 -0.518333 -0.055807 3 6 0 0.599270 0.493999 0.029067 4 7 0 1.898124 -0.179275 -0.094443 5 1 0 2.647667 0.510679 -0.072954 6 1 0 2.047297 -0.776858 0.718475 7 1 0 0.513901 1.204261 -0.804133 8 1 0 0.486979 1.087027 0.956930 9 1 0 -0.437683 -1.248823 0.760178 10 1 0 -0.437993 -1.082933 -0.990040 11 1 0 -2.058863 0.685922 0.960312 12 1 0 -2.080804 0.840657 -0.802691 13 1 0 -2.724667 -0.617409 -0.034539 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1878492 3.7002394 3.4648855 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8733541951 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.51D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379187/Gau-25747.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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) = -174.483773188 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5648567. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.47D-15 2.38D-09 XBig12= 2.33D+01 1.74D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.47D-15 2.38D-09 XBig12= 6.51D-01 1.74D-01. 39 vectors produced by pass 2 Test12= 2.47D-15 2.38D-09 XBig12= 2.15D-03 7.99D-03. 39 vectors produced by pass 3 Test12= 2.47D-15 2.38D-09 XBig12= 2.26D-06 2.56D-04. 38 vectors produced by pass 4 Test12= 2.47D-15 2.38D-09 XBig12= 1.44D-09 5.75D-06. 11 vectors produced by pass 5 Test12= 2.47D-15 2.38D-09 XBig12= 7.08D-13 1.64D-07. 3 vectors produced by pass 6 Test12= 2.47D-15 2.38D-09 XBig12= 2.85D-16 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 42 vectors. Isotropic polarizability for W= 0.000000 40.29 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 -- -14.30662 -10.20059 -10.17478 -10.17177 -0.87262 Alpha occ. eigenvalues -- -0.76057 -0.65458 -0.57931 -0.48003 -0.45572 Alpha occ. eigenvalues -- -0.43571 -0.40239 -0.37405 -0.34782 -0.33056 Alpha occ. eigenvalues -- -0.32546 -0.22866 Alpha virt. eigenvalues -- 0.08519 0.10390 0.13231 0.15135 0.16869 Alpha virt. eigenvalues -- 0.17487 0.18567 0.19581 0.20459 0.24337 Alpha virt. eigenvalues -- 0.25357 0.26834 0.52343 0.53628 0.54967 Alpha virt. eigenvalues -- 0.55768 0.61391 0.66460 0.69120 0.72032 Alpha virt. eigenvalues -- 0.73486 0.75753 0.82098 0.85653 0.88264 Alpha virt. eigenvalues -- 0.90153 0.91052 0.92156 0.93838 0.95493 Alpha virt. eigenvalues -- 0.97705 0.98372 1.04173 1.07191 1.32106 Alpha virt. eigenvalues -- 1.42460 1.45932 1.47162 1.62036 1.66875 Alpha virt. eigenvalues -- 1.82457 1.88812 1.92796 1.94126 1.96822 Alpha virt. eigenvalues -- 2.00934 2.09910 2.19987 2.23155 2.27216 Alpha virt. eigenvalues -- 2.34857 2.38444 2.41518 2.47570 2.56881 Alpha virt. eigenvalues -- 2.70439 2.78417 3.78255 4.16313 4.31108 Alpha virt. eigenvalues -- 4.48855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070217 0.356750 -0.040580 0.003552 -0.000242 -0.000178 2 C 0.356750 4.986068 0.387839 -0.055507 0.006118 -0.004503 3 C -0.040580 0.387839 4.869764 0.318682 -0.032081 -0.037468 4 N 0.003552 -0.055507 0.318682 6.921893 0.305993 0.306896 5 H -0.000242 0.006118 -0.032081 0.305993 0.466923 -0.033435 6 H -0.000178 -0.004503 -0.037468 0.306896 -0.033435 0.472679 7 H -0.003615 -0.031674 0.376577 -0.041897 -0.003729 0.006914 8 H 0.001766 -0.055965 0.369167 -0.047138 -0.003089 -0.005651 9 H -0.038250 0.376674 -0.042234 -0.002794 -0.000060 0.005585 10 H -0.033008 0.371293 -0.037610 0.005775 -0.000121 -0.000778 11 H 0.376265 -0.034382 -0.004799 0.000000 0.000000 -0.000003 12 H 0.378476 -0.034908 -0.004789 0.000011 0.000002 0.000014 13 H 0.374635 -0.026977 0.004135 -0.000092 0.000003 0.000001 7 8 9 10 11 12 1 C -0.003615 0.001766 -0.038250 -0.033008 0.376265 0.378476 2 C -0.031674 -0.055965 0.376674 0.371293 -0.034382 -0.034908 3 C 0.376577 0.369167 -0.042234 -0.037610 -0.004799 -0.004789 4 N -0.041897 -0.047138 -0.002794 0.005775 0.000000 0.000011 5 H -0.003729 -0.003089 -0.000060 -0.000121 0.000000 0.000002 6 H 0.006914 -0.005651 0.005585 -0.000778 -0.000003 0.000014 7 H 0.609609 -0.051470 0.006035 -0.007364 -0.000440 0.004814 8 H -0.051470 0.679290 -0.006746 0.007027 0.005518 -0.000521 9 H 0.006035 -0.006746 0.619746 -0.039420 -0.004392 0.005312 10 H -0.007364 0.007027 -0.039420 0.587164 0.005027 -0.004475 11 H -0.000440 0.005518 -0.004392 0.005027 0.581532 -0.033161 12 H 0.004814 -0.000521 0.005312 -0.004475 -0.033161 0.577580 13 H -0.000095 -0.000095 -0.003243 -0.002655 -0.031389 -0.031180 13 1 C 0.374635 2 C -0.026977 3 C 0.004135 4 N -0.000092 5 H 0.000003 6 H 0.000001 7 H -0.000095 8 H -0.000095 9 H -0.003243 10 H -0.002655 11 H -0.031389 12 H -0.031180 13 H 0.572227 Mulliken charges: 1 1 C -0.445788 2 C -0.240826 3 C -0.126604 4 N -0.715373 5 H 0.293718 6 H 0.289926 7 H 0.136334 8 H 0.107907 9 H 0.123787 10 H 0.149144 11 H 0.140224 12 H 0.142827 13 H 0.144725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018012 2 C 0.032105 3 C 0.117637 4 N -0.131730 APT charges: 1 1 C 0.093172 2 C 0.110625 3 C 0.396526 4 N -0.432239 5 H 0.107692 6 H 0.112828 7 H -0.059038 8 H -0.128201 9 H -0.063537 10 H -0.040483 11 H -0.031915 12 H -0.031103 13 H -0.034328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004174 2 C 0.006606 3 C 0.209288 4 N -0.211719 Electronic spatial extent (au): = 402.7920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1126 Y= 0.6565 Z= 1.1714 Tot= 1.3475 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0133 YY= -27.0729 ZZ= -27.3889 XY= 1.8851 XZ= 2.8311 YZ= -1.4715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8118 YY= -0.2479 ZZ= -0.5639 XY= 1.8851 XZ= 2.8311 YZ= -1.4715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1873 YYY= -0.3396 ZZZ= 1.0346 XYY= 2.1984 XXY= 3.5283 XXZ= 5.7220 XZZ= 0.7284 YZZ= 0.0929 YYZ= 0.5467 XYZ= -2.8063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.5008 YYYY= -81.4997 ZZZZ= -50.7596 XXXY= 14.5745 XXXZ= 13.1435 YYYX= 0.7762 YYYZ= -2.1525 ZZZX= 2.9060 ZZZY= -1.3143 XXYY= -77.1312 XXZZ= -76.9841 YYZZ= -20.3980 XXYZ= -5.8927 YYXZ= 2.1188 ZZXY= -0.9126 N-N= 1.308733541951D+02 E-N=-6.658015240328D+02 KE= 1.727435655061D+02 Exact polarizability: 46.455 -0.016 38.378 0.239 -1.267 36.042 Approx polarizability: 53.132 -0.383 51.891 -0.230 -2.093 50.322 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.1963 -0.0011 -0.0008 -0.0008 6.1899 33.7005 Low frequencies --- 128.8152 232.3866 259.8441 Diagonal vibrational polarizability: 9.7293852 14.1277238 7.6357931 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 -- 128.7873 232.3759 259.8404 Red. masses -- 2.1506 1.0834 1.5048 Frc consts -- 0.0210 0.0345 0.0599 IR Inten -- 2.7748 7.8549 11.9779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.14 0.00 -0.02 0.02 0.04 0.08 0.01 2 6 0.00 0.01 -0.15 0.01 0.03 -0.06 -0.04 -0.10 -0.06 3 6 0.00 0.02 -0.17 0.01 0.02 0.00 -0.04 -0.11 0.04 4 7 0.01 -0.03 0.16 -0.01 -0.01 0.02 0.04 0.06 0.03 5 1 0.01 -0.03 0.07 0.03 -0.05 0.32 -0.09 0.21 -0.40 6 1 -0.10 0.18 0.33 -0.17 -0.23 -0.12 0.33 0.39 0.21 7 1 0.13 -0.13 -0.31 0.05 0.08 0.04 -0.08 -0.05 0.09 8 1 -0.13 0.18 -0.29 -0.02 -0.03 0.03 -0.11 -0.17 0.07 9 1 0.12 -0.08 -0.25 0.05 -0.01 -0.10 -0.10 -0.17 -0.12 10 1 -0.13 0.12 -0.23 -0.01 0.07 -0.09 -0.09 -0.02 -0.11 11 1 0.10 -0.24 0.29 0.21 0.35 -0.16 0.27 0.29 -0.08 12 1 -0.10 0.19 0.33 -0.27 -0.37 -0.22 0.03 -0.05 -0.11 13 1 0.00 -0.01 0.04 0.03 -0.09 0.55 -0.08 0.19 0.27 4 5 6 A A A Frequencies -- 293.7808 454.1946 768.3342 Red. masses -- 1.5263 3.4211 1.0783 Frc consts -- 0.0776 0.4158 0.3751 IR Inten -- 31.4935 8.2211 3.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.26 -0.01 -0.01 0.00 0.00 -0.02 2 6 -0.02 -0.11 0.02 0.14 -0.06 -0.01 0.00 0.01 -0.07 3 6 -0.06 -0.07 -0.06 -0.12 0.11 0.03 0.00 0.00 -0.03 4 7 0.03 0.10 -0.01 -0.29 -0.05 0.00 0.00 -0.01 0.01 5 1 -0.04 0.15 0.64 -0.10 -0.25 -0.29 -0.01 0.01 0.00 6 1 -0.21 -0.33 -0.28 -0.30 0.06 0.08 -0.02 0.06 0.06 7 1 -0.13 -0.12 -0.10 -0.16 0.11 0.03 0.11 0.26 0.19 8 1 -0.13 -0.02 -0.10 -0.15 0.09 0.05 -0.09 -0.29 0.15 9 1 -0.05 -0.04 0.09 0.24 -0.06 -0.03 -0.07 0.43 0.32 10 1 -0.08 -0.19 0.06 0.27 0.01 -0.03 0.08 -0.46 0.23 11 1 0.13 0.02 0.05 0.38 0.04 -0.02 0.23 -0.16 0.11 12 1 0.23 0.17 0.07 0.39 0.02 -0.01 -0.22 0.14 0.14 13 1 -0.06 0.22 -0.08 0.11 0.15 0.01 0.01 -0.01 0.11 7 8 9 A A A Frequencies -- 863.9145 881.8836 930.3302 Red. masses -- 1.2540 1.6822 1.2625 Frc consts -- 0.5514 0.7708 0.6438 IR Inten -- 85.0683 6.6659 64.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.11 0.03 -0.02 -0.02 -0.01 -0.05 2 6 -0.01 -0.06 -0.03 0.02 0.13 0.00 0.00 -0.01 0.01 3 6 0.05 0.04 0.06 -0.04 -0.15 0.03 -0.03 0.04 0.07 4 7 -0.02 0.06 0.05 -0.06 0.03 0.01 0.04 -0.06 -0.07 5 1 0.24 -0.25 -0.37 -0.20 0.17 -0.04 -0.15 0.17 0.31 6 1 0.18 -0.39 -0.35 0.20 -0.14 -0.16 -0.08 0.26 0.22 7 1 0.08 -0.20 -0.15 -0.04 -0.34 -0.14 -0.17 -0.18 -0.11 8 1 -0.07 0.30 -0.12 -0.09 0.09 -0.12 0.21 0.27 -0.07 9 1 -0.15 -0.01 0.04 -0.26 0.11 0.02 -0.23 -0.07 -0.02 10 1 0.19 -0.10 0.02 0.03 0.09 0.02 0.40 0.09 0.00 11 1 0.23 -0.07 0.06 -0.05 -0.17 0.07 0.35 -0.14 0.08 12 1 -0.13 0.12 0.10 -0.35 0.00 0.03 -0.20 0.16 0.13 13 1 -0.17 0.11 0.12 0.48 -0.37 0.05 -0.13 0.09 0.17 10 11 12 A A A Frequencies -- 1038.9538 1063.3494 1095.8714 Red. masses -- 2.6546 1.3461 2.5662 Frc consts -- 1.6883 0.8968 1.8158 IR Inten -- 1.9815 0.7904 7.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.09 0.02 -0.01 0.10 -0.02 0.03 -0.08 -0.03 2 6 0.26 -0.03 -0.01 0.05 -0.11 0.02 -0.11 0.00 0.03 3 6 0.06 -0.13 -0.01 0.05 0.02 -0.02 0.26 -0.06 -0.03 4 7 -0.12 0.03 0.00 -0.01 0.04 0.00 -0.17 0.10 0.01 5 1 -0.32 0.24 0.09 0.28 -0.28 -0.05 -0.25 0.17 0.10 6 1 0.03 0.05 -0.01 -0.38 0.14 0.14 -0.24 0.19 0.08 7 1 0.11 -0.13 -0.02 -0.35 0.05 0.05 0.31 0.04 0.04 8 1 0.04 -0.12 -0.01 0.08 -0.09 0.05 0.58 -0.04 0.01 9 1 0.48 0.01 0.00 -0.26 -0.22 -0.04 -0.29 -0.10 -0.04 10 1 0.45 -0.02 0.00 -0.04 -0.04 -0.03 -0.19 0.02 0.00 11 1 -0.22 0.14 -0.01 -0.22 -0.08 0.06 0.24 -0.07 0.00 12 1 -0.17 0.10 0.02 -0.40 0.03 0.00 0.12 0.01 0.03 13 1 -0.25 0.15 0.00 0.29 -0.22 0.03 -0.10 0.07 0.04 13 14 15 A A A Frequencies -- 1174.7908 1255.3675 1311.2841 Red. masses -- 1.6972 1.5106 1.2807 Frc consts -- 1.3801 1.4026 1.2975 IR Inten -- 6.9606 0.3758 3.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 -0.01 -0.05 0.10 0.02 0.03 0.07 2 6 -0.01 -0.12 -0.10 0.01 0.07 -0.13 -0.06 -0.05 -0.02 3 6 0.05 0.10 0.11 0.03 -0.06 0.07 -0.05 0.03 -0.08 4 7 -0.03 -0.04 -0.06 0.01 0.03 -0.02 0.00 -0.01 0.05 5 1 -0.23 0.20 0.19 0.21 -0.18 -0.01 -0.12 0.11 -0.05 6 1 0.14 0.10 0.04 -0.29 0.13 0.11 0.19 -0.16 -0.11 7 1 0.44 -0.11 -0.11 -0.40 -0.27 -0.07 0.06 0.22 0.06 8 1 -0.13 0.36 -0.07 0.05 0.08 -0.03 0.46 -0.06 0.03 9 1 -0.06 0.06 0.07 -0.27 0.28 0.10 -0.22 -0.03 0.01 10 1 -0.23 -0.35 0.02 0.20 -0.19 0.05 0.66 0.04 0.00 11 1 -0.34 0.07 0.00 -0.15 0.22 -0.08 -0.20 0.07 0.01 12 1 -0.05 -0.13 -0.10 0.34 -0.16 -0.07 0.06 -0.14 -0.09 13 1 0.20 -0.13 -0.11 -0.10 0.08 -0.18 0.13 -0.07 -0.11 16 17 18 A A A Frequencies -- 1346.7342 1377.0073 1441.3591 Red. masses -- 1.0827 1.3593 1.2857 Frc consts -- 1.1570 1.5186 1.5738 IR Inten -- 4.0613 1.1738 0.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.01 -0.05 0.01 0.13 -0.05 -0.01 2 6 -0.02 -0.02 -0.05 0.14 0.01 -0.01 -0.06 0.00 0.00 3 6 -0.02 0.01 0.03 0.01 0.07 -0.04 0.04 0.01 0.00 4 7 0.00 0.00 0.04 -0.01 -0.05 0.04 0.00 0.00 0.00 5 1 -0.04 0.04 -0.03 -0.24 0.20 -0.01 -0.02 0.02 0.02 6 1 0.10 -0.09 -0.05 0.28 -0.15 -0.10 0.02 0.00 0.00 7 1 -0.40 -0.08 -0.01 -0.34 0.12 0.03 -0.12 -0.05 -0.03 8 1 0.62 0.13 0.01 0.08 -0.05 0.03 -0.12 -0.06 0.02 9 1 0.49 0.15 0.03 -0.61 -0.07 0.01 0.15 0.04 0.01 10 1 -0.30 -0.15 0.00 -0.40 -0.07 -0.02 0.14 0.04 0.00 11 1 0.04 -0.05 0.02 -0.05 0.11 -0.08 -0.52 0.08 -0.15 12 1 -0.09 0.02 -0.01 -0.01 0.04 0.07 -0.52 0.05 0.18 13 1 0.05 -0.03 0.00 -0.18 0.14 -0.02 -0.33 0.42 0.04 19 20 21 A A A Frequencies -- 1454.5909 1520.8082 1530.7190 Red. masses -- 1.4382 1.0588 1.0410 Frc consts -- 1.7929 1.4429 1.4371 IR Inten -- 11.3812 0.7885 5.8887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.05 2 6 -0.08 -0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.02 3 6 0.15 0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 4 7 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.22 0.17 0.06 0.01 -0.01 0.00 0.01 -0.01 0.00 6 1 0.21 -0.06 -0.04 -0.01 0.01 0.01 -0.01 0.01 0.00 7 1 -0.61 -0.04 -0.03 0.04 -0.12 -0.11 0.03 0.03 0.03 8 1 -0.49 -0.13 0.04 0.03 -0.14 0.09 -0.03 0.02 -0.01 9 1 0.19 0.01 -0.02 -0.09 0.41 0.40 0.03 -0.02 0.00 10 1 0.22 0.02 0.01 -0.10 0.49 -0.33 -0.03 0.03 0.00 11 1 0.15 -0.10 0.10 -0.02 -0.29 0.17 0.44 0.17 -0.01 12 1 0.14 -0.09 -0.12 0.01 -0.24 -0.21 -0.45 -0.24 -0.10 13 1 0.13 -0.13 -0.03 -0.12 0.13 0.04 -0.03 0.09 -0.70 22 23 24 A A A Frequencies -- 1534.7249 1549.4470 1697.2711 Red. masses -- 1.0730 1.0902 1.0888 Frc consts -- 1.4890 1.5421 1.8480 IR Inten -- 2.3030 2.4444 25.9073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.05 0.00 0.02 -0.07 0.00 0.00 -0.01 -0.02 4 7 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.02 -0.02 5 1 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.34 -0.40 0.46 6 1 0.03 0.01 0.00 -0.02 0.00 0.00 0.66 0.25 0.05 7 1 0.05 -0.26 -0.25 -0.12 0.41 0.39 -0.04 0.04 0.03 8 1 0.04 -0.30 0.21 -0.11 0.46 -0.32 0.04 -0.01 -0.03 9 1 0.02 0.15 0.16 0.02 0.22 0.22 -0.02 0.00 -0.01 10 1 0.01 0.18 -0.13 0.00 0.26 -0.18 0.01 0.01 0.00 11 1 0.08 0.46 -0.27 0.00 0.20 -0.13 0.00 0.00 0.00 12 1 0.00 0.37 0.33 0.01 0.18 0.16 0.01 0.00 0.00 13 1 0.20 -0.24 -0.09 0.08 -0.10 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 2938.3257 3023.0926 3042.3744 Red. masses -- 1.0740 1.0691 1.0369 Frc consts -- 5.4631 5.7568 5.6546 IR Inten -- 92.2444 22.3849 26.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 0.00 2 6 0.00 0.00 0.00 -0.01 0.06 -0.04 0.00 0.00 0.00 3 6 0.00 -0.05 -0.06 0.00 -0.01 0.01 0.00 0.00 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.06 -0.10 -0.02 0.13 -0.16 0.01 -0.07 0.08 8 1 -0.08 0.51 0.84 0.00 0.00 0.00 0.00 0.02 0.02 9 1 -0.01 0.03 -0.03 0.09 -0.61 0.70 0.00 0.00 0.00 10 1 0.01 -0.03 -0.04 0.02 -0.13 -0.26 0.01 -0.02 -0.04 11 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.06 0.31 0.54 12 1 0.00 -0.01 0.01 -0.01 0.05 -0.06 -0.07 0.39 -0.46 13 1 0.00 0.01 0.00 0.04 0.04 0.01 -0.34 -0.34 -0.03 28 29 30 A A A Frequencies -- 3056.4888 3079.4859 3107.6722 Red. masses -- 1.0833 1.0971 1.1026 Frc consts -- 5.9629 6.1296 6.2739 IR Inten -- 44.1846 12.4917 71.7936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 0.01 -0.08 2 6 0.00 0.02 0.02 0.00 -0.02 -0.07 0.00 0.00 -0.04 3 6 -0.01 0.05 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.07 -0.59 0.70 0.02 -0.17 0.20 0.00 -0.07 0.08 8 1 0.00 0.05 0.05 0.00 0.04 0.06 0.00 0.03 0.04 9 1 0.01 -0.06 0.08 0.02 -0.19 0.19 0.02 -0.14 0.15 10 1 0.03 -0.17 -0.29 -0.07 0.41 0.69 -0.04 0.19 0.32 11 1 0.01 -0.03 -0.05 0.03 -0.17 -0.28 -0.07 0.31 0.51 12 1 0.01 -0.04 0.05 -0.03 0.19 -0.22 0.09 -0.43 0.49 13 1 0.07 0.07 0.01 -0.05 -0.05 0.01 -0.04 -0.03 -0.02 31 32 33 A A A Frequencies -- 3114.4337 3455.8903 3540.9510 Red. masses -- 1.1013 1.0500 1.0919 Frc consts -- 6.2938 7.3884 8.0661 IR Inten -- 40.3044 3.4226 1.3288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.03 -0.06 0.04 5 1 0.00 0.00 0.00 0.47 0.44 -0.03 0.56 0.51 0.01 6 1 0.00 0.00 0.00 0.09 -0.47 0.59 -0.10 0.37 -0.51 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 8 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.16 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.19 0.25 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.63 -0.60 -0.04 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 7 and mass 14.00307 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 1 and mass 1.00783 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 -- 71.651263 487.736331 520.866049 X 0.999949 0.004093 0.009281 Y -0.003708 0.999146 -0.041154 Z -0.009441 0.041117 0.999110 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.20882 0.17758 0.16629 Rotational constants (GHZ): 25.18785 3.70024 3.46489 Zero-point vibrational energy 320386.5 (Joules/Mol) 76.57420 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.30 334.34 373.85 422.68 653.48 (Kelvin) 1105.46 1242.98 1268.83 1338.54 1494.82 1529.92 1576.71 1690.26 1806.19 1886.64 1937.65 1981.20 2073.79 2092.83 2188.10 2202.36 2208.12 2229.31 2441.99 4227.59 4349.55 4377.29 4397.60 4430.69 4471.24 4480.97 4972.25 5094.63 Zero-point correction= 0.122029 (Hartree/Particle) Thermal correction to Energy= 0.127648 Thermal correction to Enthalpy= 0.128592 Thermal correction to Gibbs Free Energy= 0.094196 Sum of electronic and zero-point Energies= -174.361744 Sum of electronic and thermal Energies= -174.356125 Sum of electronic and thermal Enthalpies= -174.355181 Sum of electronic and thermal Free Energies= -174.389577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.100 18.895 72.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.413 Vibrational 78.323 12.933 9.830 Vibration 1 0.611 1.924 2.964 Vibration 2 0.653 1.791 1.861 Vibration 3 0.668 1.746 1.663 Vibration 4 0.689 1.685 1.452 Vibration 5 0.813 1.352 0.783 Q Log10(Q) Ln(Q) Total Bot 0.470685D-43 -43.327269 -99.764725 Total V=0 0.633789D+13 12.801944 29.477567 Vib (Bot) 0.546100D-55 -55.262728 -127.247133 Vib (Bot) 1 0.158344D+01 0.199602 0.459600 Vib (Bot) 2 0.846701D+00 -0.072270 -0.166408 Vib (Bot) 3 0.747563D+00 -0.126352 -0.290937 Vib (Bot) 4 0.649590D+00 -0.187361 -0.431414 Vib (Bot) 5 0.376275D+00 -0.424494 -0.977434 Vib (V=0) 0.735337D+01 0.866486 1.995158 Vib (V=0) 1 0.216051D+01 0.334556 0.770343 Vib (V=0) 2 0.148331D+01 0.171232 0.394277 Vib (V=0) 3 0.139936D+01 0.145930 0.336016 Vib (V=0) 4 0.131974D+01 0.120487 0.277432 Vib (V=0) 5 0.112577D+01 0.051448 0.118464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251544 16.697298 Rotational 0.482963D+05 4.683914 10.785110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004189 -0.000004348 -0.000021016 2 6 -0.000022362 0.000007602 0.000023330 3 6 0.000008149 0.000002815 0.000013698 4 7 -0.000001630 -0.000005930 -0.000005664 5 1 0.000000102 0.000006019 -0.000000246 6 1 -0.000009450 0.000000507 0.000004921 7 1 -0.000001439 0.000000553 -0.000003664 8 1 0.000002037 0.000004590 -0.000000874 9 1 -0.000001820 -0.000013613 0.000008046 10 1 0.000005764 -0.000002335 0.000004991 11 1 -0.000003187 -0.000001669 -0.000009687 12 1 0.000008173 0.000007084 -0.000002719 13 1 0.000011473 -0.000001276 -0.000011118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023330 RMS 0.000008637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040024 RMS 0.000007761 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 --- 0.00213 0.00266 0.00328 0.03416 0.03528 Eigenvalues --- 0.04051 0.04713 0.04751 0.04784 0.05133 Eigenvalues --- 0.07143 0.08550 0.10353 0.12613 0.13231 Eigenvalues --- 0.13652 0.15431 0.16299 0.16903 0.18839 Eigenvalues --- 0.24227 0.28622 0.30238 0.30665 0.32543 Eigenvalues --- 0.32937 0.33456 0.33698 0.33901 0.34615 Eigenvalues --- 0.36508 0.43604 0.44088 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022555 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89386 0.00004 0.00000 0.00012 0.00012 2.89398 R2 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 R3 2.07309 0.00000 0.00000 -0.00001 -0.00001 2.07307 R4 2.07045 -0.00001 0.00000 -0.00001 -0.00001 2.07044 R5 2.89108 0.00001 0.00000 0.00004 0.00004 2.89112 R6 2.07946 -0.00001 0.00000 -0.00003 -0.00003 2.07944 R7 2.07263 0.00000 0.00000 0.00000 0.00000 2.07262 R8 2.77447 -0.00001 0.00000 -0.00003 -0.00003 2.77444 R9 2.07525 0.00000 0.00000 0.00001 0.00001 2.07525 R10 2.09173 0.00000 0.00000 0.00001 0.00001 2.09175 R11 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 R12 1.92733 0.00000 0.00000 0.00001 0.00001 1.92734 A1 1.94451 0.00001 0.00000 0.00006 0.00006 1.94457 A2 1.94108 0.00000 0.00000 -0.00005 -0.00005 1.94104 A3 1.94201 0.00001 0.00000 0.00012 0.00012 1.94213 A4 1.87690 -0.00001 0.00000 -0.00006 -0.00006 1.87684 A5 1.87824 -0.00001 0.00000 -0.00008 -0.00008 1.87817 A6 1.87790 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97291 -0.00002 0.00000 -0.00014 -0.00014 1.97277 A8 1.90997 0.00001 0.00000 0.00012 0.00012 1.91008 A9 1.92830 0.00001 0.00000 0.00006 0.00006 1.92836 A10 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A11 1.89143 0.00000 0.00000 -0.00003 -0.00003 1.89140 A12 1.85506 -0.00001 0.00000 -0.00001 -0.00001 1.85504 A13 1.93197 0.00000 0.00000 0.00003 0.00003 1.93200 A14 1.90472 -0.00001 0.00000 -0.00008 -0.00008 1.90464 A15 1.90198 0.00000 0.00000 -0.00001 -0.00001 1.90197 A16 1.87710 0.00000 0.00000 0.00002 0.00002 1.87712 A17 1.98881 0.00000 0.00000 0.00003 0.00003 1.98884 A18 1.85626 0.00000 0.00000 0.00000 0.00000 1.85626 A19 1.91608 0.00000 0.00000 -0.00002 -0.00002 1.91607 A20 1.90819 0.00000 0.00000 0.00000 0.00000 1.90820 A21 1.84662 0.00000 0.00000 -0.00001 -0.00001 1.84660 D1 -1.03841 0.00000 0.00000 0.00006 0.00006 -1.03836 D2 1.08516 0.00000 0.00000 0.00006 0.00006 1.08522 D3 3.12188 0.00001 0.00000 0.00015 0.00015 3.12203 D4 1.05535 0.00000 0.00000 -0.00001 -0.00001 1.05534 D5 -3.10427 0.00000 0.00000 -0.00001 -0.00001 -3.10427 D6 -1.06754 0.00000 0.00000 0.00008 0.00008 -1.06746 D7 -3.13450 0.00000 0.00000 0.00004 0.00004 -3.13447 D8 -1.01093 0.00000 0.00000 0.00004 0.00004 -1.01089 D9 1.02579 0.00000 0.00000 0.00013 0.00013 1.02592 D10 -3.10908 0.00000 0.00000 0.00005 0.00005 -3.10903 D11 -1.04648 0.00000 0.00000 0.00004 0.00004 -1.04643 D12 0.97378 0.00000 0.00000 0.00000 0.00000 0.97377 D13 1.04621 0.00000 0.00000 -0.00001 -0.00001 1.04620 D14 3.10881 0.00000 0.00000 -0.00002 -0.00002 3.10879 D15 -1.15412 0.00000 0.00000 -0.00007 -0.00007 -1.15419 D16 -0.96556 0.00000 0.00000 0.00002 0.00002 -0.96554 D17 1.09704 0.00000 0.00000 0.00001 0.00001 1.09705 D18 3.11730 0.00000 0.00000 -0.00004 -0.00004 3.11726 D19 3.10294 0.00000 0.00000 0.00069 0.00069 3.10363 D20 -1.16174 0.00000 0.00000 0.00066 0.00066 -1.16108 D21 1.02359 0.00000 0.00000 0.00075 0.00075 1.02434 D22 3.04209 0.00000 0.00000 0.00073 0.00073 3.04282 D23 -1.02932 0.00000 0.00000 0.00073 0.00073 -1.02860 D24 0.98917 0.00000 0.00000 0.00070 0.00070 0.98988 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.328115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,12) 1.097 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4682 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1069 -DE/DX = 0.0 ! ! R11 R(4,5) 1.019 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.4123 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.2159 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.2687 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5387 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6154 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.5955 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0392 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4329 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.4835 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.9921 -DE/DX = 0.0 ! ! A11 A(3,2,10) 108.371 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.287 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6936 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.1322 -DE/DX = 0.0 ! ! A15 A(2,3,8) 108.9754 -DE/DX = 0.0 ! ! A16 A(4,3,7) 107.5499 -DE/DX = 0.0 ! ! A17 A(4,3,8) 113.9506 -DE/DX = 0.0 ! ! A18 A(7,3,8) 106.3558 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7836 -DE/DX = 0.0 ! ! A20 A(3,4,6) 109.3314 -DE/DX = 0.0 ! ! A21 A(5,4,6) 105.8033 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -59.4968 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) 62.1749 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 178.8707 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 60.467 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) -177.8613 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -61.1655 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -179.5937 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -57.9221 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) 58.7737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.1373 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -59.9588 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 55.7932 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 59.9433 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 178.1218 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -66.1262 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -55.3226 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 62.8559 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 178.6079 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.7855 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -66.563 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 58.6472 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 174.2987 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -58.9759 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) 56.6755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C3H9N1\BESSELMAN\23-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9N propyl amine\\0,1\C,-0.029870263,0.0304007757,-0.0612632802\ C,0.0056812533,0.1263711112,1.4666790561\C,1.3984040874,-0.1202436372, 2.0498461726\N,1.3649119397,-0.0599177341,3.5164119063\H,2.2906674637, -0.2620727002,3.8911413025\H,1.1481847029,0.8923755328,3.8102829252\H, 1.7337526563,-1.127098466,1.7674150532\H,2.1128040916,0.587444981,1.58 72109234\H,-0.3421477669,1.1225015427,1.7791335862\H,-0.6887559974,-0. 5958580602,1.9128673149\H,0.6452517239,0.7608398934,-0.5242896629\H,0. 2759996333,-0.9659240803,-0.4036867662\H,-1.0375656316,0.2186263068,-0 .4479629662\\Version=EM64L-G09RevD.01\State=1-A\HF=-174.4837732\RMSD=8 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0.00000272,-0.00001147,0.00000128,0.00001112\\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 2 minutes 0.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:35:00 2019.