Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379142/Gau-22294.inp" -scrdir="/scratch/webmo-13362/379142/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22295. 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 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C4H9(-1) n-butyl anion ---------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 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 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 180. D2 180. D3 -60. D4 -60. D5 60. D6 120. D7 -120. D8 180. D9 -60. D10 60. 11 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.09 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.09 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(3,8) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,9) -60.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,9) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 60.0 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(9,2,3,8) -60.0 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(10,2,3,7) 60.0 estimate D2E/DX2 ! ! D18 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(7,3,4,5) 60.0 estimate D2E/DX2 ! ! D22 D(7,3,4,6) 180.0 estimate D2E/DX2 ! ! D23 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(8,3,4,6) 60.0 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 1.965757 -0.889981 1.690000 8 1 0 1.965757 0.889981 1.690000 9 1 0 -0.513831 0.889981 1.903333 10 1 0 -0.513831 -0.889981 1.903333 11 1 0 -1.027662 0.000000 -0.363333 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 2.740870 2.163046 1.090000 2.163046 2.488748 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.163046 1.090000 2.163046 2.740870 3.737486 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 1.090000 2.163046 3.462461 4.669429 5.564459 12 H 1.090000 2.163046 2.740870 4.162607 4.828941 13 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 3.059760 0.000000 8 H 2.488748 1.779963 0.000000 9 H 2.514809 3.059760 2.488748 0.000000 10 H 3.080996 2.488748 3.059760 1.779963 0.000000 11 H 4.828941 3.737486 3.737486 2.488748 2.488748 12 H 4.340783 3.080996 2.514809 2.488748 3.059760 13 H 4.691553 2.514809 3.080996 3.059760 2.488748 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.868803 -0.146888 0.039403 2 6 0 0.499243 0.547334 -0.078753 3 6 0 -0.620123 -0.506030 0.016354 4 6 0 -1.989683 0.188192 -0.101803 5 1 0 -2.781962 -0.557371 -0.034487 6 1 0 -2.101486 0.911144 0.706244 7 1 0 -0.508321 -1.228983 -0.791693 8 1 0 -0.554840 -1.020005 0.975347 9 1 0 0.387440 1.270286 0.729293 10 1 0 0.433959 1.061309 -1.037747 11 1 0 2.661081 0.598675 -0.027913 12 1 0 1.934086 -0.660862 0.998396 13 1 0 1.980605 -0.869840 -0.768644 --------------------------------------------------------------------- Rotational constants (GHZ): 24.1753713 3.8721673 3.5986671 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 123.0002748011 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= 4.69D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -157.733496400 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0082 ********************************************************************** 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 -- -10.01488 -9.98683 -9.94952 -9.83915 -0.59593 Alpha occ. eigenvalues -- -0.49406 -0.40321 -0.32216 -0.28261 -0.24705 Alpha occ. eigenvalues -- -0.20149 -0.19389 -0.15272 -0.14214 -0.07737 Alpha occ. eigenvalues -- -0.06507 0.13788 Alpha virt. eigenvalues -- 0.25513 0.30545 0.30638 0.31976 0.34647 Alpha virt. eigenvalues -- 0.35663 0.39711 0.40121 0.40535 0.44504 Alpha virt. eigenvalues -- 0.45866 0.50499 0.69994 0.71469 0.71951 Alpha virt. eigenvalues -- 0.74491 0.81211 0.84187 0.88585 0.89771 Alpha virt. eigenvalues -- 0.90061 0.95482 1.00221 1.03958 1.04769 Alpha virt. eigenvalues -- 1.06609 1.10263 1.11115 1.13750 1.15593 Alpha virt. eigenvalues -- 1.17004 1.20709 1.23265 1.24695 1.44425 Alpha virt. eigenvalues -- 1.60844 1.64485 1.66538 1.85966 1.87430 Alpha virt. eigenvalues -- 2.07015 2.08325 2.14445 2.17358 2.18831 Alpha virt. eigenvalues -- 2.21036 2.29168 2.39861 2.42722 2.44854 Alpha virt. eigenvalues -- 2.52751 2.57346 2.60219 2.65618 2.74078 Alpha virt. eigenvalues -- 2.87344 2.99587 4.33153 4.44626 4.55054 Alpha virt. eigenvalues -- 4.72674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219043 0.257567 -0.044325 0.005246 -0.000475 0.000042 2 C 0.257567 5.188856 0.375806 -0.063515 0.006859 -0.011639 3 C -0.044325 0.375806 4.866103 0.489384 -0.048967 -0.059635 4 C 0.005246 -0.063515 0.489384 5.583556 0.319770 0.347155 5 H -0.000475 0.006859 -0.048967 0.319770 0.866019 -0.068677 6 H 0.000042 -0.011639 -0.059635 0.347155 -0.068677 0.840519 7 H -0.010966 -0.026972 0.348048 -0.041178 -0.003895 0.008521 8 H 0.005129 -0.085237 0.321371 -0.089492 -0.005217 -0.008277 9 H -0.050180 0.374050 -0.036442 -0.003393 -0.000072 0.008648 10 H -0.026958 0.292829 -0.021019 0.024506 -0.000338 -0.001749 11 H 0.339200 -0.037358 0.006149 -0.000188 0.000005 0.000007 12 H 0.367464 -0.042403 -0.002493 -0.000291 -0.000012 -0.000025 13 H 0.371508 -0.037562 -0.003555 0.000023 -0.000002 0.000013 7 8 9 10 11 12 1 C -0.010966 0.005129 -0.050180 -0.026958 0.339200 0.367464 2 C -0.026972 -0.085237 0.374050 0.292829 -0.037358 -0.042403 3 C 0.348048 0.321371 -0.036442 -0.021019 0.006149 -0.002493 4 C -0.041178 -0.089492 -0.003393 0.024506 -0.000188 -0.000291 5 H -0.003895 -0.005217 -0.000072 -0.000338 0.000005 -0.000012 6 H 0.008521 -0.008277 0.008648 -0.001749 0.000007 -0.000025 7 H 0.763227 -0.077147 0.007804 -0.012275 -0.000077 -0.001193 8 H -0.077147 0.912746 -0.009321 0.013074 0.000431 0.012355 9 H 0.007804 -0.009321 0.671795 -0.044900 -0.002467 -0.005750 10 H -0.012275 0.013074 -0.044900 0.688885 0.000262 0.007536 11 H -0.000077 0.000431 -0.002467 0.000262 0.690605 -0.035628 12 H -0.001193 0.012355 -0.005750 0.007536 -0.035628 0.629548 13 H 0.006969 -0.000186 0.006469 -0.004683 -0.036860 -0.034611 13 1 C 0.371508 2 C -0.037562 3 C -0.003555 4 C 0.000023 5 H -0.000002 6 H 0.000013 7 H 0.006969 8 H -0.000186 9 H 0.006469 10 H -0.004683 11 H -0.036860 12 H -0.034611 13 H 0.625912 Mulliken charges: 1 1 C -0.432298 2 C -0.191281 3 C -0.190424 4 C -0.571583 5 H -0.064998 6 H -0.054900 7 H 0.039133 8 H 0.009772 9 H 0.083761 10 H 0.084829 11 H 0.075919 12 H 0.105505 13 H 0.106565 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144308 2 C -0.022690 3 C -0.141519 4 C -0.691482 Electronic spatial extent (au): = 420.5081 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8978 Y= -0.9256 Z= 1.1186 Tot= 7.0490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5145 YY= -32.9614 ZZ= -32.6938 XY= 2.8373 XZ= -2.9618 YZ= 1.5707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4579 YY= 6.0952 ZZ= 6.3627 XY= 2.8373 XZ= -2.9618 YZ= 1.5707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.6567 YYY= -0.8947 ZZZ= 1.2583 XYY= 5.8786 XXY= -5.3888 XXZ= 6.2344 XZZ= 8.0519 YZZ= -0.9227 YYZ= 0.3272 XYZ= -2.1990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.4586 YYYY= -100.2748 ZZZZ= -64.0759 XXXY= 15.6035 XXXZ= -16.2319 YYYX= 4.2183 YYYZ= 2.3497 ZZZX= -3.8029 ZZZY= 1.9824 XXYY= -102.3002 XXZZ= -99.8369 YYZZ= -27.3766 XXYZ= 5.1139 YYXZ= -1.6148 ZZXY= 2.3845 N-N= 1.230002748011D+02 E-N=-6.175144187818D+02 KE= 1.564476033401D+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 -0.010780854 0.002691782 0.012570301 2 6 0.024752460 -0.002865321 -0.020687950 3 6 -0.018020765 0.004933268 0.049925904 4 6 -0.013081729 -0.032683470 -0.005566344 5 1 0.012200104 0.005229199 0.004908105 6 1 -0.000229461 0.015352918 0.002623476 7 1 0.005679118 -0.005198404 -0.008200795 8 1 0.006686915 0.011672955 -0.026215645 9 1 -0.004300137 0.002921239 0.004120807 10 1 -0.001867146 -0.001367591 0.006642811 11 1 -0.005281750 -0.000202263 -0.010099159 12 1 0.002286842 0.002239135 -0.005144100 13 1 0.001956403 -0.002723447 -0.004877412 ------------------------------------------------------------------- Cartesian Forces: Max 0.049925904 RMS 0.013563924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021417705 RMS 0.006804356 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 --- 0.00237 0.00237 0.00237 0.03840 0.03840 Eigenvalues --- 0.04356 0.04896 0.05410 0.05720 0.05720 Eigenvalues --- 0.07655 0.08669 0.11701 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.61246577D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05237253 RMS(Int)= 0.00302392 Iteration 2 RMS(Cart)= 0.00272736 RMS(Int)= 0.00170341 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00170339 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00170339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00755 0.00000 0.02505 0.02505 2.93522 R2 2.05980 0.00835 0.00000 0.02292 0.02292 2.08272 R3 2.05980 0.00462 0.00000 0.01269 0.01269 2.07249 R4 2.05980 0.00477 0.00000 0.01309 0.01309 2.07289 R5 2.91018 -0.00054 0.00000 -0.00181 -0.00181 2.90837 R6 2.05980 0.00579 0.00000 0.01590 0.01590 2.07570 R7 2.05980 0.00421 0.00000 0.01155 0.01155 2.07135 R8 2.91018 0.00196 0.00000 0.00651 0.00651 2.91669 R9 2.05980 0.00966 0.00000 0.02652 0.02652 2.08632 R10 2.05980 0.02142 0.00000 0.05880 0.05880 2.11860 R11 2.05980 0.01314 0.00000 0.03607 0.03607 2.09588 R12 2.05980 0.01351 0.00000 0.03710 0.03710 2.09690 A1 1.91063 0.01024 0.00000 0.06254 0.06175 1.97238 A2 1.91063 0.00301 0.00000 0.01556 0.01509 1.92572 A3 1.91063 0.00228 0.00000 0.01001 0.00971 1.92034 A4 1.91063 -0.00571 0.00000 -0.02658 -0.02747 1.88316 A5 1.91063 -0.00578 0.00000 -0.02980 -0.03039 1.88024 A6 1.91063 -0.00403 0.00000 -0.03173 -0.03167 1.87897 A7 1.91063 0.01898 0.00000 0.09323 0.09258 2.00322 A8 1.91063 -0.00522 0.00000 -0.01287 -0.01267 1.89796 A9 1.91063 -0.00192 0.00000 0.01575 0.01609 1.92672 A10 1.91063 -0.00521 0.00000 -0.02246 -0.02347 1.88716 A11 1.91063 -0.00778 0.00000 -0.03783 -0.04004 1.87059 A12 1.91063 0.00115 0.00000 -0.03582 -0.03693 1.87370 A13 1.91063 0.00547 0.00000 0.03872 0.03786 1.94849 A14 1.91063 -0.00248 0.00000 -0.04449 -0.04601 1.86462 A15 1.91063 -0.01108 0.00000 -0.07145 -0.07698 1.83366 A16 1.91063 -0.00191 0.00000 -0.00355 -0.00241 1.90822 A17 1.91063 0.01276 0.00000 0.14139 0.14239 2.05302 A18 1.91063 -0.00276 0.00000 -0.06062 -0.06618 1.84446 A19 1.91063 -0.00020 0.00000 -0.02441 -0.02596 1.88468 A20 1.91063 -0.00546 0.00000 -0.05429 -0.05591 1.85472 A21 1.91063 -0.00269 0.00000 -0.06187 -0.06576 1.84487 D1 3.14159 -0.00048 0.00000 0.00121 0.00161 -3.13998 D2 -1.04720 0.00156 0.00000 0.02291 0.02309 -1.02411 D3 1.04720 -0.00140 0.00000 -0.01919 -0.02001 1.02719 D4 -1.04720 0.00064 0.00000 0.01648 0.01722 -1.02998 D5 1.04720 0.00268 0.00000 0.03819 0.03869 1.08589 D6 -3.14159 -0.00028 0.00000 -0.00392 -0.00440 3.13719 D7 1.04720 -0.00106 0.00000 -0.00673 -0.00642 1.04078 D8 3.14159 0.00098 0.00000 0.01497 0.01505 -3.12654 D9 -1.04720 -0.00198 0.00000 -0.02713 -0.02804 -1.07524 D10 3.14159 0.00339 0.00000 0.04352 0.04303 -3.09856 D11 -1.04720 0.00287 0.00000 0.03564 0.03399 -1.01321 D12 1.04720 -0.00881 0.00000 -0.10960 -0.10648 0.94072 D13 1.04720 0.00134 0.00000 0.01595 0.01565 1.06285 D14 3.14159 0.00083 0.00000 0.00807 0.00662 -3.13498 D15 -1.04720 -0.01085 0.00000 -0.13717 -0.13386 -1.18106 D16 -1.04720 0.00789 0.00000 0.09674 0.09508 -0.95212 D17 1.04720 0.00738 0.00000 0.08886 0.08604 1.13324 D18 3.14159 -0.00430 0.00000 -0.05639 -0.05443 3.08716 D19 3.14159 0.00316 0.00000 0.00371 0.00049 -3.14110 D20 -1.04720 -0.00360 0.00000 -0.12026 -0.12122 -1.16842 D21 1.04720 0.00402 0.00000 0.03667 0.03550 1.08269 D22 3.14159 -0.00274 0.00000 -0.08731 -0.08622 3.05538 D23 -1.04720 0.00075 0.00000 0.02650 0.02749 -1.01970 D24 1.04720 -0.00600 0.00000 -0.09748 -0.09422 0.95298 Item Value Threshold Converged? Maximum Force 0.021418 0.000450 NO RMS Force 0.006804 0.000300 NO Maximum Displacement 0.124703 0.001800 NO RMS Displacement 0.051542 0.001200 NO Predicted change in Energy=-9.108413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026871 0.000352 -0.027395 2 6 0 0.033698 0.001838 1.524676 3 6 0 1.455068 0.018900 2.114651 4 6 0 1.432045 -0.042321 3.656709 5 1 0 2.481285 -0.026202 4.015756 6 1 0 0.982765 0.912795 3.999038 7 1 0 1.975275 -0.871882 1.721227 8 1 0 1.958301 0.899384 1.636736 9 1 0 -0.501880 0.885187 1.897989 10 1 0 -0.473424 -0.882458 1.927555 11 1 0 -1.057291 -0.010363 -0.418299 12 1 0 0.476862 0.887758 -0.429323 13 1 0 0.489553 -0.883008 -0.422653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553253 0.000000 3 C 2.604774 1.539043 0.000000 4 C 3.962685 2.550076 1.543444 0.000000 5 H 4.758006 3.492413 2.160869 1.109089 0.000000 6 H 4.250186 2.802327 2.138464 1.109634 1.768489 7 H 2.797688 2.138163 1.104034 2.174709 2.497215 8 H 2.741988 2.126557 1.121115 2.289988 2.605754 9 H 2.171559 1.098413 2.151055 2.773703 3.770257 10 H 2.191025 1.096112 2.136944 2.706772 3.718072 11 H 1.102128 2.228354 3.567722 4.775301 5.672972 12 H 1.096715 2.190745 2.860700 4.298032 4.961024 13 H 1.096926 2.186972 2.860694 4.270390 4.939694 6 7 8 9 10 6 H 0.000000 7 H 3.059178 0.000000 8 H 2.555840 1.773361 0.000000 9 H 2.572808 3.042175 2.474055 0.000000 10 H 3.103943 2.457399 3.028667 1.768121 0.000000 11 H 4.952466 3.810019 3.760932 2.544736 2.569919 12 H 4.457235 3.156967 2.542322 2.524742 3.097028 13 H 4.797865 2.608393 3.094386 3.081368 2.539843 11 12 13 11 H 0.000000 12 H 1.777742 0.000000 13 H 1.776022 1.770824 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.917359 -0.123102 0.023399 2 6 0 0.501944 0.510567 -0.064110 3 6 0 -0.661025 -0.492834 0.032559 4 6 0 -2.029017 0.204631 -0.123515 5 1 0 -2.819172 -0.569588 -0.044022 6 1 0 -2.151680 0.851743 0.769506 7 1 0 -0.525495 -1.219363 -0.787609 8 1 0 -0.474126 -1.065167 0.978288 9 1 0 0.391403 1.241142 0.748633 10 1 0 0.383971 1.052747 -1.009407 11 1 0 2.727507 0.620775 -0.047262 12 1 0 2.035940 -0.661532 0.971458 13 1 0 2.056086 -0.846334 -0.789582 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9851360 3.6958866 3.4653379 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 121.6382406610 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= 4.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006923 -0.002136 -0.002014 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -157.743044228 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 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 -0.000780165 0.000159559 0.009672567 2 6 0.003027816 -0.001188635 -0.008990738 3 6 -0.003638428 -0.000571227 0.016556282 4 6 -0.007647558 -0.009678493 -0.009567816 5 1 0.003411536 0.002223135 0.000540735 6 1 0.001315719 0.005579257 0.002568884 7 1 0.003560432 -0.000537572 -0.002957677 8 1 0.004151990 0.003606858 -0.007426806 9 1 -0.002825332 0.000399127 0.001167883 10 1 -0.002432115 0.000183033 0.001404965 11 1 0.000468544 0.000081738 0.000371772 12 1 0.000724653 0.000501793 -0.001506037 13 1 0.000662908 -0.000758572 -0.001834015 ------------------------------------------------------------------- Cartesian Forces: Max 0.016556282 RMS 0.004818901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007860658 RMS 0.002244557 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= -9.55D-03 DEPred=-9.11D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1967D+00 Trust test= 1.05D+00 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.03275 0.03956 Eigenvalues --- 0.04287 0.04717 0.05244 0.05293 0.05604 Eigenvalues --- 0.08478 0.08650 0.12327 0.12418 0.15770 Eigenvalues --- 0.16000 0.16000 0.16000 0.16459 0.21801 Eigenvalues --- 0.22876 0.28467 0.28519 0.30502 0.32284 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35219 RFO step: Lambda=-1.83999016D-03 EMin= 2.36641002D-03 Quartic linear search produced a step of 0.22021. Iteration 1 RMS(Cart)= 0.04075230 RMS(Int)= 0.00228296 Iteration 2 RMS(Cart)= 0.00238007 RMS(Int)= 0.00052990 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00052986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93522 -0.00674 0.00552 -0.03226 -0.02675 2.90847 R2 2.08272 -0.00057 0.00505 -0.00541 -0.00036 2.08236 R3 2.07249 0.00129 0.00279 0.00257 0.00536 2.07785 R4 2.07289 0.00158 0.00288 0.00352 0.00640 2.07929 R5 2.90837 0.00097 -0.00040 0.00435 0.00395 2.91232 R6 2.07570 0.00210 0.00350 0.00488 0.00838 2.08408 R7 2.07135 0.00149 0.00254 0.00344 0.00598 2.07733 R8 2.91669 -0.00634 0.00143 -0.02773 -0.02630 2.89038 R9 2.08632 0.00317 0.00584 0.00699 0.01283 2.09915 R10 2.11860 0.00786 0.01295 0.01841 0.03135 2.14996 R11 2.09588 0.00343 0.00794 0.00649 0.01443 2.11031 R12 2.09690 0.00506 0.00817 0.01197 0.02014 2.11705 A1 1.97238 -0.00086 0.01360 -0.01725 -0.00381 1.96857 A2 1.92572 0.00134 0.00332 0.00772 0.01090 1.93662 A3 1.92034 0.00176 0.00214 0.01246 0.01450 1.93484 A4 1.88316 -0.00037 -0.00605 0.00028 -0.00594 1.87721 A5 1.88024 -0.00053 -0.00669 0.00076 -0.00605 1.87419 A6 1.87897 -0.00146 -0.00697 -0.00385 -0.01091 1.86806 A7 2.00322 -0.00082 0.02039 -0.01365 0.00653 2.00975 A8 1.89796 0.00009 -0.00279 0.00140 -0.00140 1.89656 A9 1.92672 0.00036 0.00354 0.00083 0.00437 1.93109 A10 1.88716 0.00089 -0.00517 0.01345 0.00805 1.89521 A11 1.87059 0.00076 -0.00882 0.01600 0.00665 1.87724 A12 1.87370 -0.00132 -0.00813 -0.01847 -0.02684 1.84686 A13 1.94849 -0.00257 0.00834 -0.01221 -0.00429 1.94420 A14 1.86462 0.00100 -0.01013 0.00650 -0.00400 1.86062 A15 1.83366 -0.00040 -0.01695 0.00833 -0.01024 1.82342 A16 1.90822 0.00069 -0.00053 0.00439 0.00420 1.91242 A17 2.05302 0.00366 0.03135 0.02175 0.05333 2.10635 A18 1.84446 -0.00255 -0.01457 -0.03039 -0.04630 1.79815 A19 1.88468 -0.00223 -0.00572 -0.02510 -0.03146 1.85321 A20 1.85472 0.00116 -0.01231 0.00479 -0.00818 1.84654 A21 1.84487 -0.00196 -0.01448 -0.03297 -0.04926 1.79561 D1 -3.13998 0.00010 0.00036 0.01522 0.01568 -3.12430 D2 -1.02411 0.00076 0.00508 0.02442 0.02954 -0.99457 D3 1.02719 -0.00059 -0.00441 0.00333 -0.00126 1.02593 D4 -1.02998 -0.00001 0.00379 0.00928 0.01321 -1.01677 D5 1.08589 0.00065 0.00852 0.01847 0.02707 1.11296 D6 3.13719 -0.00070 -0.00097 -0.00262 -0.00373 3.13346 D7 1.04078 0.00012 -0.00141 0.01704 0.01574 1.05652 D8 -3.12654 0.00077 0.00332 0.02624 0.02960 -3.09694 D9 -1.07524 -0.00057 -0.00617 0.00515 -0.00120 -1.07644 D10 -3.09856 0.00086 0.00948 0.03034 0.03964 -3.05892 D11 -1.01321 0.00086 0.00749 0.03278 0.03982 -0.97339 D12 0.94072 -0.00176 -0.02345 0.00494 -0.01768 0.92304 D13 1.06285 0.00064 0.00345 0.02766 0.03096 1.09381 D14 -3.13498 0.00064 0.00146 0.03010 0.03113 -3.10384 D15 -1.18106 -0.00199 -0.02948 0.00226 -0.02636 -1.20742 D16 -0.95212 0.00135 0.02094 0.03431 0.05484 -0.89729 D17 1.13324 0.00135 0.01895 0.03675 0.05502 1.18825 D18 3.08716 -0.00128 -0.01199 0.00891 -0.00248 3.08468 D19 -3.14110 0.00085 0.00011 -0.08647 -0.08753 3.05456 D20 -1.16842 -0.00185 -0.02669 -0.13337 -0.16015 -1.32857 D21 1.08269 0.00074 0.00782 -0.08986 -0.08264 1.00006 D22 3.05538 -0.00196 -0.01899 -0.13677 -0.15526 2.90011 D23 -1.01970 0.00097 0.00605 -0.06836 -0.06217 -1.08188 D24 0.95298 -0.00173 -0.02075 -0.11527 -0.13480 0.81818 Item Value Threshold Converged? Maximum Force 0.007861 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.157910 0.001800 NO RMS Displacement 0.041200 0.001200 NO Predicted change in Energy=-1.331881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018404 -0.011321 -0.018417 2 6 0 0.028891 0.004147 1.519877 3 6 0 1.442881 0.047968 2.131272 4 6 0 1.394784 -0.056904 3.656440 5 1 0 2.456556 -0.109764 3.998384 6 1 0 1.064775 0.949648 4.021134 7 1 0 1.995508 -0.821423 1.715710 8 1 0 1.943840 0.935647 1.625857 9 1 0 -0.537771 0.878387 1.881641 10 1 0 -0.483556 -0.876627 1.932242 11 1 0 -1.046897 -0.025168 -0.413738 12 1 0 0.485699 0.871990 -0.436335 13 1 0 0.499081 -0.896598 -0.417401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539099 0.000000 3 C 2.600007 1.541133 0.000000 4 C 3.937481 2.536591 1.529526 0.000000 5 H 4.719090 3.471243 2.130381 1.116727 0.000000 6 H 4.291237 2.867633 2.127808 1.120292 1.749264 7 H 2.778364 2.141845 1.110824 2.170666 2.435082 8 H 2.729614 2.132125 1.137708 2.325916 2.642848 9 H 2.161376 1.102849 2.162150 2.785579 3.797767 10 H 2.184077 1.099276 2.146077 2.678239 3.674409 11 H 1.101938 2.212927 3.561098 4.746490 5.634550 12 H 1.099551 2.188285 2.861436 4.294193 4.951248 13 H 1.100315 2.187570 2.877273 4.254826 4.893871 6 7 8 9 10 6 H 0.000000 7 H 3.052529 0.000000 8 H 2.551529 1.760125 0.000000 9 H 2.674073 3.055224 2.495415 0.000000 10 H 3.177433 2.489115 3.044743 1.756580 0.000000 11 H 5.007746 3.798000 3.745347 2.518806 2.558506 12 H 4.495597 3.127055 2.526434 2.533879 3.099560 13 H 4.840374 2.606743 3.101508 3.084028 2.546918 11 12 13 11 H 0.000000 12 H 1.776021 0.000000 13 H 1.774669 1.768740 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.906215 -0.124499 0.009579 2 6 0 0.505074 0.509705 -0.048865 3 6 0 -0.668456 -0.484648 0.046957 4 6 0 -2.013428 0.220252 -0.136390 5 1 0 -2.787913 -0.584230 -0.144113 6 1 0 -2.213981 0.750729 0.829750 7 1 0 -0.523150 -1.226583 -0.766891 8 1 0 -0.453046 -1.089069 0.986453 9 1 0 0.414133 1.240946 0.771678 10 1 0 0.378078 1.084070 -0.977512 11 1 0 2.715156 0.621788 -0.044605 12 1 0 2.041828 -0.693643 0.940545 13 1 0 2.052464 -0.828871 -0.822986 --------------------------------------------------------------------- Rotational constants (GHZ): 24.8948146 3.7227325 3.4916590 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 121.8004061939 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= 4.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010990 0.000208 -0.000228 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -157.744215067 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0094 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 -0.000186248 0.000080569 0.001068897 2 6 -0.000651054 0.000019723 -0.002779475 3 6 -0.001546250 -0.003225895 0.001403730 4 6 0.001135143 0.001590983 -0.002377229 5 1 0.000910465 -0.000088009 0.001392998 6 1 -0.000388117 0.000182174 0.001450136 7 1 0.000032049 0.000086348 -0.000141127 8 1 0.000476196 0.001039542 -0.000076392 9 1 -0.000213025 -0.000199296 0.000402513 10 1 0.000266151 0.000467940 0.000054037 11 1 0.000213311 0.000060887 -0.000068189 12 1 0.000030784 -0.000244881 -0.000189772 13 1 -0.000079405 0.000229914 -0.000140127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225895 RMS 0.001022154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394999 RMS 0.000668005 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.17D-03 DEPred=-1.33D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 8.4853D-01 1.0173D+00 Trust test= 8.79D-01 RLast= 3.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00279 0.03184 0.03961 Eigenvalues --- 0.04295 0.04838 0.05217 0.05258 0.05485 Eigenvalues --- 0.08399 0.08781 0.12334 0.12502 0.15531 Eigenvalues --- 0.16000 0.16000 0.16248 0.16455 0.22165 Eigenvalues --- 0.22851 0.28156 0.28559 0.29394 0.32143 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34895 0.35236 RFO step: Lambda=-1.67001305D-04 EMin= 2.36162893D-03 Quartic linear search produced a step of -0.06014. Iteration 1 RMS(Cart)= 0.01702230 RMS(Int)= 0.00013068 Iteration 2 RMS(Cart)= 0.00018216 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90847 -0.00067 0.00161 -0.00581 -0.00420 2.90428 R2 2.08236 -0.00018 0.00002 -0.00056 -0.00053 2.08183 R3 2.07785 -0.00011 -0.00032 0.00040 0.00007 2.07793 R4 2.07929 -0.00017 -0.00039 0.00037 -0.00002 2.07928 R5 2.91232 0.00121 -0.00024 0.00452 0.00429 2.91661 R6 2.08408 0.00009 -0.00050 0.00132 0.00082 2.08490 R7 2.07733 -0.00048 -0.00036 -0.00052 -0.00088 2.07645 R8 2.89038 0.00030 0.00158 -0.00253 -0.00095 2.88944 R9 2.09915 0.00000 -0.00077 0.00167 0.00090 2.10006 R10 2.14996 0.00105 -0.00189 0.00693 0.00504 2.15500 R11 2.11031 0.00130 -0.00087 0.00537 0.00450 2.11481 R12 2.11705 0.00075 -0.00121 0.00465 0.00344 2.12049 A1 1.96857 0.00011 0.00023 0.00033 0.00056 1.96913 A2 1.93662 0.00026 -0.00066 0.00289 0.00223 1.93885 A3 1.93484 0.00021 -0.00087 0.00300 0.00213 1.93696 A4 1.87721 -0.00018 0.00036 -0.00155 -0.00120 1.87602 A5 1.87419 -0.00015 0.00036 -0.00148 -0.00112 1.87307 A6 1.86806 -0.00029 0.00066 -0.00364 -0.00298 1.86508 A7 2.00975 0.00024 -0.00039 0.00253 0.00214 2.01189 A8 1.89656 0.00007 0.00008 0.00128 0.00136 1.89793 A9 1.93109 0.00012 -0.00026 0.00237 0.00211 1.93320 A10 1.89521 -0.00014 -0.00048 0.00020 -0.00029 1.89492 A11 1.87724 -0.00021 -0.00040 -0.00046 -0.00086 1.87638 A12 1.84686 -0.00012 0.00161 -0.00680 -0.00519 1.84167 A13 1.94420 0.00221 0.00026 0.00970 0.00995 1.95415 A14 1.86062 -0.00056 0.00024 0.00136 0.00155 1.86217 A15 1.82342 -0.00075 0.00062 -0.00586 -0.00520 1.81822 A16 1.91242 -0.00024 -0.00025 0.00372 0.00341 1.91583 A17 2.10635 -0.00112 -0.00321 -0.00276 -0.00595 2.10040 A18 1.79815 0.00033 0.00278 -0.00702 -0.00422 1.79393 A19 1.85321 0.00188 0.00189 0.00928 0.01113 1.86435 A20 1.84654 0.00239 0.00049 0.01546 0.01592 1.86246 A21 1.79561 -0.00092 0.00296 -0.00548 -0.00261 1.79300 D1 -3.12430 0.00002 -0.00094 0.01640 0.01546 -3.10885 D2 -0.99457 0.00006 -0.00178 0.01939 0.01761 -0.97696 D3 1.02593 0.00002 0.00008 0.01326 0.01333 1.03926 D4 -1.01677 0.00006 -0.00079 0.01670 0.01590 -1.00087 D5 1.11296 0.00010 -0.00163 0.01969 0.01806 1.13102 D6 3.13346 0.00006 0.00022 0.01355 0.01378 -3.13595 D7 1.05652 0.00000 -0.00095 0.01594 0.01500 1.07151 D8 -3.09694 0.00003 -0.00178 0.01893 0.01715 -3.07979 D9 -1.07644 -0.00001 0.00007 0.01280 0.01287 -1.06357 D10 -3.05892 -0.00044 -0.00238 -0.02764 -0.03003 -3.08896 D11 -0.97339 0.00017 -0.00239 -0.01681 -0.01920 -0.99258 D12 0.92304 0.00003 0.00106 -0.02644 -0.02538 0.89766 D13 1.09381 -0.00059 -0.00186 -0.03121 -0.03307 1.06073 D14 -3.10384 0.00002 -0.00187 -0.02038 -0.02224 -3.12608 D15 -1.20742 -0.00012 0.00159 -0.03000 -0.02842 -1.23584 D16 -0.89729 -0.00027 -0.00330 -0.02314 -0.02645 -0.92373 D17 1.18825 0.00034 -0.00331 -0.01232 -0.01561 1.17264 D18 3.08468 0.00019 0.00015 -0.02194 -0.02180 3.06288 D19 3.05456 -0.00012 0.00526 0.01428 0.01955 3.07411 D20 -1.32857 0.00057 0.00963 0.01810 0.02779 -1.30078 D21 1.00006 -0.00062 0.00497 0.00437 0.00930 1.00936 D22 2.90011 0.00008 0.00934 0.00819 0.01755 2.91766 D23 -1.08188 -0.00003 0.00374 0.01282 0.01651 -1.06537 D24 0.81818 0.00066 0.00811 0.01664 0.02475 0.84293 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.057138 0.001800 NO RMS Displacement 0.016991 0.001200 NO Predicted change in Energy=-8.999585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019557 -0.004325 -0.019448 2 6 0 0.027576 -0.006426 1.516706 3 6 0 1.442157 0.035199 2.132592 4 6 0 1.403870 -0.044121 3.659077 5 1 0 2.466522 -0.079528 4.008244 6 1 0 1.056387 0.957896 4.025625 7 1 0 1.993870 -0.838911 1.724505 8 1 0 1.946735 0.916620 1.613983 9 1 0 -0.543870 0.860324 1.890104 10 1 0 -0.483046 -0.891454 1.920901 11 1 0 -1.047585 -0.001433 -0.415419 12 1 0 0.495096 0.876469 -0.429856 13 1 0 0.487233 -0.890328 -0.430346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536878 0.000000 3 C 2.601815 1.543401 0.000000 4 C 3.944524 2.546637 1.529024 0.000000 5 H 4.733766 3.487344 2.140224 1.119107 0.000000 6 H 4.294896 2.878028 2.140972 1.122114 1.750722 7 H 2.791379 2.145350 1.111302 2.173100 2.452657 8 H 2.717082 2.131818 1.140375 2.323819 2.644802 9 H 2.160766 1.103282 2.164240 2.782261 3.798986 10 H 2.183294 1.098810 2.147069 2.701792 3.703536 11 H 1.101655 2.211131 3.562656 4.755310 5.650118 12 H 1.099591 2.187963 2.858461 4.288675 4.949463 13 H 1.100307 2.187139 2.887409 4.275473 4.927074 6 7 8 9 10 6 H 0.000000 7 H 3.066357 0.000000 8 H 2.571077 1.759638 0.000000 9 H 2.670354 3.058586 2.506496 0.000000 10 H 3.196844 2.485246 3.044202 1.753104 0.000000 11 H 5.006983 3.811967 3.731922 2.512327 2.563051 12 H 4.491435 3.135303 2.507219 2.542031 3.099737 13 H 4.857524 2.629825 3.094267 3.084225 2.543581 11 12 13 11 H 0.000000 12 H 1.775045 0.000000 13 H 1.773703 1.766815 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.907699 -0.124735 0.019665 2 6 0 0.509722 0.508753 -0.060001 3 6 0 -0.669339 -0.482603 0.035486 4 6 0 -2.019296 0.217041 -0.125852 5 1 0 -2.801939 -0.582799 -0.114638 6 1 0 -2.214179 0.767171 0.832541 7 1 0 -0.530170 -1.223766 -0.780787 8 1 0 -0.445383 -1.093570 0.971979 9 1 0 0.410531 1.251735 0.749548 10 1 0 0.391085 1.074512 -0.994467 11 1 0 2.717628 0.621008 -0.019397 12 1 0 2.030206 -0.697162 0.950482 13 1 0 2.069509 -0.827870 -0.811053 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9624841 3.7088553 3.4789312 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 121.6908392761 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001418 0.000269 0.000234 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -157.744290557 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0095 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 0.000200990 -0.000222261 0.000045145 2 6 -0.000199141 0.000172752 0.000001566 3 6 -0.000128243 -0.000227067 0.001231909 4 6 0.000683892 0.000819514 -0.001038070 5 1 -0.000411363 -0.000422327 -0.000144344 6 1 -0.000097626 -0.000538152 -0.000471553 7 1 -0.000307731 0.000152016 0.000272417 8 1 0.000097481 0.000541361 -0.000085229 9 1 0.000334066 -0.000107976 0.000115247 10 1 -0.000134645 -0.000087180 -0.000091412 11 1 0.000009385 -0.000058725 0.000021574 12 1 -0.000019466 -0.000090006 0.000186457 13 1 -0.000027598 0.000068050 -0.000043707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231909 RMS 0.000378282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647026 RMS 0.000293348 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.55D-05 DEPred=-9.00D-05 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4270D+00 3.1576D-01 Trust test= 8.39D-01 RLast= 1.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00310 0.03162 0.03958 Eigenvalues --- 0.04516 0.04616 0.05174 0.05216 0.05465 Eigenvalues --- 0.08438 0.08764 0.12403 0.12472 0.14983 Eigenvalues --- 0.15847 0.16000 0.16278 0.16872 0.20906 Eigenvalues --- 0.22351 0.27643 0.29043 0.29986 0.33300 Eigenvalues --- 0.34641 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35123 0.37811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.78274043D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87428 0.12572 Iteration 1 RMS(Cart)= 0.00743125 RMS(Int)= 0.00004301 Iteration 2 RMS(Cart)= 0.00004392 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90428 -0.00021 0.00053 -0.00131 -0.00078 2.90350 R2 2.08183 -0.00002 0.00007 -0.00017 -0.00011 2.08172 R3 2.07793 -0.00015 -0.00001 -0.00044 -0.00045 2.07747 R4 2.07928 -0.00005 0.00000 -0.00024 -0.00024 2.07904 R5 2.91661 -0.00024 -0.00054 0.00038 -0.00016 2.91645 R6 2.08490 -0.00022 -0.00010 -0.00046 -0.00056 2.08434 R7 2.07645 0.00010 0.00011 -0.00010 0.00001 2.07646 R8 2.88944 -0.00165 0.00012 -0.00480 -0.00468 2.88475 R9 2.10006 -0.00037 -0.00011 -0.00089 -0.00101 2.09905 R10 2.15500 0.00050 -0.00063 0.00209 0.00146 2.15645 R11 2.11481 -0.00042 -0.00057 -0.00007 -0.00063 2.11417 R12 2.12049 -0.00060 -0.00043 -0.00090 -0.00134 2.11915 A1 1.96913 0.00000 -0.00007 0.00039 0.00032 1.96945 A2 1.93885 -0.00021 -0.00028 -0.00085 -0.00113 1.93772 A3 1.93696 0.00013 -0.00027 0.00103 0.00077 1.93773 A4 1.87602 0.00011 0.00015 0.00032 0.00047 1.87649 A5 1.87307 -0.00005 0.00014 -0.00027 -0.00013 1.87295 A6 1.86508 0.00003 0.00037 -0.00069 -0.00031 1.86477 A7 2.01189 -0.00030 -0.00027 -0.00083 -0.00110 2.01079 A8 1.89793 0.00033 -0.00017 0.00249 0.00232 1.90024 A9 1.93320 -0.00010 -0.00027 -0.00034 -0.00060 1.93260 A10 1.89492 -0.00017 0.00004 -0.00192 -0.00188 1.89304 A11 1.87638 0.00026 0.00011 0.00097 0.00108 1.87747 A12 1.84167 -0.00002 0.00065 -0.00041 0.00024 1.84191 A13 1.95415 0.00001 -0.00125 0.00244 0.00119 1.95534 A14 1.86217 -0.00008 -0.00020 -0.00095 -0.00114 1.86104 A15 1.81822 0.00005 0.00065 -0.00027 0.00038 1.81860 A16 1.91583 -0.00009 -0.00043 -0.00080 -0.00122 1.91461 A17 2.10040 -0.00003 0.00075 -0.00209 -0.00134 2.09906 A18 1.79393 0.00015 0.00053 0.00164 0.00217 1.79610 A19 1.86435 0.00016 -0.00140 0.00539 0.00400 1.86834 A20 1.86246 -0.00046 -0.00200 0.00289 0.00089 1.86335 A21 1.79300 0.00036 0.00033 0.00434 0.00467 1.79767 D1 -3.10885 0.00008 -0.00194 0.00237 0.00043 -3.10842 D2 -0.97696 -0.00009 -0.00221 0.00120 -0.00101 -0.97797 D3 1.03926 0.00003 -0.00168 0.00196 0.00029 1.03955 D4 -1.00087 0.00007 -0.00200 0.00245 0.00045 -1.00042 D5 1.13102 -0.00010 -0.00227 0.00128 -0.00099 1.13002 D6 -3.13595 0.00002 -0.00173 0.00204 0.00031 -3.13564 D7 1.07151 0.00005 -0.00189 0.00171 -0.00018 1.07133 D8 -3.07979 -0.00012 -0.00216 0.00054 -0.00162 -3.08141 D9 -1.06357 0.00000 -0.00162 0.00130 -0.00032 -1.06389 D10 -3.08896 0.00016 0.00378 0.00447 0.00825 -3.08071 D11 -0.99258 0.00000 0.00241 0.00430 0.00671 -0.98587 D12 0.89766 0.00016 0.00319 0.00566 0.00885 0.90651 D13 1.06073 0.00006 0.00416 0.00328 0.00743 1.06817 D14 -3.12608 -0.00010 0.00280 0.00310 0.00590 -3.12018 D15 -1.23584 0.00006 0.00357 0.00446 0.00803 -1.22780 D16 -0.92373 0.00004 0.00333 0.00421 0.00753 -0.91620 D17 1.17264 -0.00012 0.00196 0.00403 0.00600 1.17863 D18 3.06288 0.00003 0.00274 0.00539 0.00813 3.07101 D19 3.07411 -0.00026 -0.00246 -0.01792 -0.02038 3.05373 D20 -1.30078 0.00001 -0.00349 -0.00951 -0.01301 -1.31379 D21 1.00936 -0.00010 -0.00117 -0.01774 -0.01890 0.99045 D22 2.91766 0.00017 -0.00221 -0.00933 -0.01154 2.90612 D23 -1.06537 -0.00021 -0.00208 -0.01776 -0.01984 -1.08520 D24 0.84293 0.00007 -0.00311 -0.00935 -0.01247 0.83047 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.034400 0.001800 NO RMS Displacement 0.007432 0.001200 NO Predicted change in Energy=-1.340224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018839 -0.007885 -0.019474 2 6 0 0.025844 -0.004120 1.516335 3 6 0 1.440005 0.041255 2.132712 4 6 0 1.403554 -0.043693 3.656457 5 1 0 2.464475 -0.097731 4.007423 6 1 0 1.065618 0.958855 4.028272 7 1 0 1.993754 -0.829793 1.722293 8 1 0 1.941417 0.927686 1.617892 9 1 0 -0.545113 0.863401 1.887807 10 1 0 -0.484813 -0.888251 1.922461 11 1 0 -1.046058 -0.007076 -0.417393 12 1 0 0.496143 0.871817 -0.431169 13 1 0 0.489399 -0.894483 -0.426950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536464 0.000000 3 C 2.600490 1.543318 0.000000 4 C 3.941694 2.545540 1.526546 0.000000 5 H 4.731894 3.487291 2.140886 1.118772 0.000000 6 H 4.300568 2.884142 2.138996 1.121406 1.753172 7 H 2.785645 2.144021 1.110768 2.169627 2.445263 8 H 2.720085 2.132603 1.141146 2.321341 2.652344 9 H 2.161903 1.102985 2.162544 2.783567 3.804493 10 H 2.182496 1.098816 2.147816 2.699250 3.697335 11 H 1.101599 2.210948 3.561725 4.753756 5.648987 12 H 1.099352 2.186600 2.855555 4.286052 4.951307 13 H 1.100181 2.187233 2.886369 4.270098 4.919289 6 7 8 9 10 6 H 0.000000 7 H 3.062391 0.000000 8 H 2.564747 1.761355 0.000000 9 H 2.680514 3.056166 2.501962 0.000000 10 H 3.201575 2.487324 3.045814 1.753032 0.000000 11 H 5.015590 3.807306 3.733788 2.514483 2.562495 12 H 4.496497 3.126613 2.508104 2.542033 3.098336 13 H 4.859619 2.624217 3.100006 3.085202 2.543395 11 12 13 11 H 0.000000 12 H 1.775114 0.000000 13 H 1.773474 1.766318 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.906854 -0.125995 0.016704 2 6 0 0.510199 0.510079 -0.057361 3 6 0 -0.669250 -0.480569 0.039314 4 6 0 -2.017330 0.216025 -0.127357 5 1 0 -2.800424 -0.582929 -0.136795 6 1 0 -2.221947 0.758460 0.832563 7 1 0 -0.528288 -1.223060 -0.774715 8 1 0 -0.448128 -1.088122 0.979633 9 1 0 0.411843 1.250560 0.754175 10 1 0 0.390563 1.078254 -0.990238 11 1 0 2.718232 0.618083 -0.022466 12 1 0 2.029661 -0.700828 0.945715 13 1 0 2.065645 -0.827654 -0.815676 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9839945 3.7117221 3.4824404 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 121.7376861966 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= 4.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 0.000099 0.000036 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -157.744305025 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0095 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 0.000038726 0.000067144 -0.000072368 2 6 -0.000144789 0.000116903 0.000039628 3 6 0.000177488 -0.000374569 0.000811452 4 6 0.000350061 0.000491246 -0.000226531 5 1 -0.000426047 -0.000047959 -0.000267641 6 1 0.000003473 -0.000416132 -0.000136576 7 1 -0.000045906 0.000055238 0.000056663 8 1 -0.000018600 0.000187187 -0.000249590 9 1 0.000020397 0.000009656 -0.000031710 10 1 0.000038789 -0.000076139 0.000032606 11 1 -0.000014438 -0.000018651 -0.000014220 12 1 0.000017260 0.000041700 0.000019119 13 1 0.000003586 -0.000035624 0.000039167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811452 RMS 0.000218507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628159 RMS 0.000137353 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= -1.45D-05 DEPred=-1.34D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.4270D+00 1.4153D-01 Trust test= 1.08D+00 RLast= 4.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00370 0.03166 0.03954 Eigenvalues --- 0.04068 0.04530 0.05173 0.05240 0.05467 Eigenvalues --- 0.08229 0.08795 0.11956 0.13116 0.15029 Eigenvalues --- 0.15833 0.16174 0.16360 0.17445 0.19156 Eigenvalues --- 0.22454 0.26854 0.29077 0.29716 0.32413 Eigenvalues --- 0.33938 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34932 0.35159 0.35984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.38758484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12161 -0.10791 -0.01370 Iteration 1 RMS(Cart)= 0.00206740 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90350 0.00003 -0.00015 -0.00023 -0.00038 2.90312 R2 2.08172 0.00002 -0.00002 0.00006 0.00004 2.08176 R3 2.07747 0.00004 -0.00005 0.00011 0.00005 2.07753 R4 2.07904 0.00002 -0.00003 0.00008 0.00005 2.07909 R5 2.91645 0.00003 0.00004 0.00023 0.00027 2.91672 R6 2.08434 -0.00001 -0.00006 -0.00001 -0.00007 2.08427 R7 2.07646 0.00005 -0.00001 0.00020 0.00019 2.07665 R8 2.88475 -0.00063 -0.00058 -0.00324 -0.00382 2.88093 R9 2.09905 -0.00009 -0.00011 -0.00026 -0.00037 2.09867 R10 2.15645 0.00025 0.00025 0.00141 0.00165 2.15811 R11 2.11417 -0.00049 -0.00002 -0.00138 -0.00139 2.11278 R12 2.11915 -0.00042 -0.00012 -0.00124 -0.00136 2.11779 A1 1.96945 0.00003 0.00005 0.00041 0.00046 1.96991 A2 1.93772 -0.00004 -0.00011 -0.00019 -0.00030 1.93742 A3 1.93773 -0.00007 0.00012 -0.00032 -0.00019 1.93754 A4 1.87649 0.00001 0.00004 0.00019 0.00024 1.87672 A5 1.87295 0.00001 -0.00003 -0.00015 -0.00018 1.87277 A6 1.86477 0.00005 -0.00008 0.00004 -0.00003 1.86473 A7 2.01079 -0.00014 -0.00010 -0.00081 -0.00092 2.00987 A8 1.90024 0.00001 0.00030 0.00019 0.00049 1.90073 A9 1.93260 0.00008 -0.00004 0.00059 0.00055 1.93315 A10 1.89304 0.00006 -0.00023 -0.00008 -0.00032 1.89272 A11 1.87747 0.00000 0.00012 -0.00013 -0.00001 1.87745 A12 1.84191 0.00000 -0.00004 0.00033 0.00029 1.84220 A13 1.95534 0.00003 0.00028 0.00048 0.00076 1.95610 A14 1.86104 0.00004 -0.00012 0.00018 0.00006 1.86110 A15 1.81860 -0.00019 -0.00002 -0.00225 -0.00228 1.81633 A16 1.91461 -0.00004 -0.00010 -0.00001 -0.00011 1.91450 A17 2.09906 0.00014 -0.00024 0.00140 0.00116 2.10022 A18 1.79610 0.00002 0.00021 0.00004 0.00024 1.79634 A19 1.86834 -0.00020 0.00064 -0.00045 0.00018 1.86853 A20 1.86335 0.00006 0.00033 0.00116 0.00149 1.86484 A21 1.79767 0.00012 0.00053 0.00173 0.00226 1.79994 D1 -3.10842 -0.00002 0.00026 0.00083 0.00110 -3.10732 D2 -0.97797 -0.00003 0.00012 0.00030 0.00042 -0.97755 D3 1.03955 0.00002 0.00022 0.00115 0.00136 1.04091 D4 -1.00042 0.00000 0.00027 0.00124 0.00151 -0.99891 D5 1.13002 -0.00002 0.00013 0.00070 0.00083 1.13085 D6 -3.13564 0.00004 0.00023 0.00155 0.00177 -3.13387 D7 1.07133 -0.00001 0.00018 0.00096 0.00115 1.07248 D8 -3.08141 -0.00002 0.00004 0.00043 0.00047 -3.08094 D9 -1.06389 0.00003 0.00014 0.00128 0.00141 -1.06247 D10 -3.08071 0.00000 0.00059 -0.00287 -0.00228 -3.08299 D11 -0.98587 -0.00001 0.00055 -0.00249 -0.00194 -0.98782 D12 0.90651 -0.00005 0.00073 -0.00329 -0.00256 0.90395 D13 1.06817 0.00004 0.00045 -0.00249 -0.00204 1.06612 D14 -3.12018 0.00003 0.00041 -0.00211 -0.00170 -3.12189 D15 -1.22780 -0.00001 0.00059 -0.00290 -0.00232 -1.23012 D16 -0.91620 0.00000 0.00055 -0.00277 -0.00222 -0.91842 D17 1.17863 0.00000 0.00052 -0.00239 -0.00188 1.17676 D18 3.07101 -0.00005 0.00069 -0.00318 -0.00249 3.06852 D19 3.05373 0.00004 -0.00221 0.00420 0.00198 3.05571 D20 -1.31379 0.00011 -0.00120 0.00647 0.00527 -1.30852 D21 0.99045 -0.00001 -0.00217 0.00368 0.00151 0.99196 D22 2.90612 0.00006 -0.00116 0.00595 0.00479 2.91091 D23 -1.08520 -0.00009 -0.00219 0.00261 0.00042 -1.08478 D24 0.83047 -0.00002 -0.00118 0.00488 0.00371 0.83417 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.005301 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.168591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018237 -0.007189 -0.018606 2 6 0 0.025388 -0.004750 1.517037 3 6 0 1.439823 0.040202 2.133179 4 6 0 1.404760 -0.042628 3.655048 5 1 0 2.465267 -0.094926 4.005183 6 1 0 1.062932 0.957750 4.026988 7 1 0 1.992836 -0.831453 1.723594 8 1 0 1.940218 0.926484 1.615182 9 1 0 -0.545160 0.862635 1.889345 10 1 0 -0.485177 -0.889298 1.922638 11 1 0 -1.045020 -0.004989 -0.417707 12 1 0 0.498380 0.872228 -0.428933 13 1 0 0.489375 -0.894085 -0.426282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536264 0.000000 3 C 2.599685 1.543463 0.000000 4 C 3.939785 2.544640 1.524524 0.000000 5 H 4.729309 3.485973 2.138736 1.118036 0.000000 6 H 4.297309 2.881451 2.137862 1.120689 1.753609 7 H 2.785513 2.144050 1.110570 2.167623 2.443627 8 H 2.715981 2.131525 1.142021 2.320979 2.651615 9 H 2.162063 1.102948 2.162408 2.781977 3.802152 10 H 2.182791 1.098915 2.148004 2.699991 3.697720 11 H 1.101621 2.211110 3.561391 4.752911 5.647314 12 H 1.099380 2.186232 2.853594 4.282217 4.946252 13 H 1.100206 2.186936 2.885669 4.268508 4.917386 6 7 8 9 10 6 H 0.000000 7 H 3.061306 0.000000 8 H 2.566597 1.762062 0.000000 9 H 2.676663 3.055949 2.501269 0.000000 10 H 3.199455 2.486666 3.045346 1.753275 0.000000 11 H 5.012548 3.807463 3.729869 2.514979 2.563716 12 H 4.492356 3.125587 2.502048 2.542337 3.098426 13 H 4.856941 2.624173 3.096286 3.085200 2.543070 11 12 13 11 H 0.000000 12 H 1.775308 0.000000 13 H 1.773396 1.766338 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.905929 -0.126429 0.017431 2 6 0 0.510071 0.510724 -0.058229 3 6 0 -0.669516 -0.479994 0.038361 4 6 0 -2.016406 0.214960 -0.126258 5 1 0 -2.798798 -0.583671 -0.133692 6 1 0 -2.219248 0.761125 0.831083 7 1 0 -0.529131 -1.221801 -0.776121 8 1 0 -0.445247 -1.087796 0.978835 9 1 0 0.410954 1.251482 0.752911 10 1 0 0.391017 1.078280 -0.991674 11 1 0 2.718320 0.616640 -0.020495 12 1 0 2.026645 -0.701873 0.946371 13 1 0 2.065025 -0.827947 -0.815045 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9881748 3.7151745 3.4853627 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 121.7764920661 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= 4.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 -0.000014 0.000037 Ang= 0.02 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) = -157.744308471 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0094 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 -0.000013650 0.000027836 -0.000165199 2 6 -0.000088821 -0.000024861 0.000141291 3 6 0.000017023 -0.000052884 0.000100337 4 6 0.000154255 0.000150715 0.000161640 5 1 -0.000170362 -0.000014374 -0.000024865 6 1 0.000016753 -0.000131172 -0.000016487 7 1 0.000046168 0.000018156 -0.000068666 8 1 0.000050242 0.000040307 -0.000117330 9 1 -0.000002040 0.000017848 -0.000050673 10 1 0.000008335 -0.000025771 -0.000022622 11 1 -0.000009573 -0.000004201 -0.000000126 12 1 -0.000011248 0.000020918 0.000026953 13 1 0.000002920 -0.000022517 0.000035748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170362 RMS 0.000075539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170434 RMS 0.000047604 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= -3.45D-06 DEPred=-3.17D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.4270D+00 3.8463D-02 Trust test= 1.09D+00 RLast= 1.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00239 0.00371 0.03141 0.03449 Eigenvalues --- 0.04023 0.04543 0.05165 0.05231 0.05479 Eigenvalues --- 0.08102 0.08913 0.12042 0.13100 0.15098 Eigenvalues --- 0.15694 0.16132 0.16369 0.17498 0.20389 Eigenvalues --- 0.22526 0.26383 0.28870 0.30577 0.31924 Eigenvalues --- 0.34398 0.34813 0.34813 0.34813 0.34857 Eigenvalues --- 0.34993 0.35367 0.36517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.80197531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07218 -0.04534 -0.02016 -0.00669 Iteration 1 RMS(Cart)= 0.00064656 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90312 0.00011 -0.00008 0.00034 0.00027 2.90339 R2 2.08176 0.00001 0.00000 0.00002 0.00001 2.08177 R3 2.07753 0.00000 -0.00001 0.00000 -0.00001 2.07752 R4 2.07909 0.00001 0.00000 0.00001 0.00001 2.07910 R5 2.91672 0.00012 0.00004 0.00043 0.00047 2.91719 R6 2.08427 0.00000 -0.00001 -0.00002 -0.00003 2.08424 R7 2.07665 0.00001 0.00001 0.00003 0.00003 2.07668 R8 2.88093 0.00012 -0.00041 0.00022 -0.00019 2.88075 R9 2.09867 0.00004 -0.00005 0.00007 0.00002 2.09870 R10 2.15811 0.00010 0.00019 0.00037 0.00057 2.15867 R11 2.11278 -0.00017 -0.00009 -0.00059 -0.00067 2.11211 R12 2.11779 -0.00013 -0.00011 -0.00046 -0.00057 2.11722 A1 1.96991 0.00001 0.00005 0.00006 0.00011 1.97002 A2 1.93742 -0.00003 -0.00004 -0.00021 -0.00025 1.93718 A3 1.93754 -0.00005 0.00002 -0.00035 -0.00033 1.93721 A4 1.87672 0.00001 0.00002 0.00011 0.00013 1.87685 A5 1.87277 0.00002 -0.00002 0.00010 0.00008 1.87285 A6 1.86473 0.00004 -0.00003 0.00032 0.00029 1.86502 A7 2.00987 -0.00001 -0.00008 -0.00021 -0.00029 2.00958 A8 1.90073 -0.00003 0.00011 -0.00038 -0.00028 1.90045 A9 1.93315 -0.00001 0.00004 -0.00010 -0.00006 1.93309 A10 1.89272 0.00003 -0.00008 0.00016 0.00008 1.89281 A11 1.87745 0.00001 0.00002 0.00019 0.00022 1.87767 A12 1.84220 0.00002 -0.00001 0.00040 0.00040 1.84260 A13 1.95610 -0.00002 0.00015 0.00002 0.00017 1.95627 A14 1.86110 0.00000 -0.00002 -0.00006 -0.00008 1.86102 A15 1.81633 -0.00002 -0.00019 -0.00026 -0.00044 1.81588 A16 1.91450 0.00003 -0.00002 0.00026 0.00025 1.91474 A17 2.10022 0.00006 0.00001 0.00058 0.00059 2.10080 A18 1.79634 -0.00004 0.00005 -0.00066 -0.00061 1.79573 A19 1.86853 0.00007 0.00019 0.00063 0.00082 1.86935 A20 1.86484 0.00005 0.00024 0.00055 0.00079 1.86563 A21 1.79994 -0.00001 0.00027 0.00051 0.00077 1.80071 D1 -3.10732 0.00000 0.00019 -0.00014 0.00005 -3.10727 D2 -0.97755 0.00000 0.00012 -0.00038 -0.00025 -0.97781 D3 1.04091 0.00000 0.00020 -0.00017 0.00003 1.04094 D4 -0.99891 0.00000 0.00023 -0.00011 0.00012 -0.99880 D5 1.13085 0.00000 0.00015 -0.00034 -0.00019 1.13066 D6 -3.13387 0.00000 0.00023 -0.00014 0.00009 -3.13378 D7 1.07248 0.00000 0.00018 -0.00007 0.00011 1.07259 D8 -3.08094 0.00000 0.00011 -0.00030 -0.00020 -3.08114 D9 -1.06247 0.00000 0.00018 -0.00009 0.00009 -1.06239 D10 -3.08299 0.00000 -0.00014 0.00054 0.00040 -3.08259 D11 -0.98782 0.00002 -0.00009 0.00084 0.00075 -0.98707 D12 0.90395 -0.00004 -0.00012 -0.00002 -0.00014 0.90381 D13 1.06612 0.00003 -0.00017 0.00107 0.00090 1.06702 D14 -3.12189 0.00005 -0.00011 0.00136 0.00125 -3.12064 D15 -1.23012 -0.00001 -0.00014 0.00050 0.00036 -1.22976 D16 -0.91842 -0.00001 -0.00013 0.00042 0.00029 -0.91813 D17 1.17676 0.00001 -0.00008 0.00071 0.00064 1.17739 D18 3.06852 -0.00005 -0.00011 -0.00014 -0.00025 3.06827 D19 3.05571 -0.00002 -0.00027 -0.00124 -0.00152 3.05420 D20 -1.30852 0.00002 0.00022 -0.00016 0.00006 -1.30846 D21 0.99196 -0.00002 -0.00034 -0.00135 -0.00168 0.99027 D22 2.91091 0.00002 0.00015 -0.00026 -0.00011 2.91081 D23 -1.08478 -0.00002 -0.00039 -0.00109 -0.00149 -1.08627 D24 0.83417 0.00002 0.00010 -0.00001 0.00009 0.83427 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-3.840001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018235 -0.007395 -0.018664 2 6 0 0.025090 -0.004593 1.517128 3 6 0 1.439807 0.040631 2.133230 4 6 0 1.405185 -0.042374 3.655001 5 1 0 2.465120 -0.096088 4.005511 6 1 0 1.063301 0.957297 4.027877 7 1 0 1.993036 -0.830667 1.723145 8 1 0 1.939841 0.927049 1.614459 9 1 0 -0.545391 0.863081 1.888819 10 1 0 -0.485527 -0.889108 1.922782 11 1 0 -1.044901 -0.005318 -0.418082 12 1 0 0.498550 0.871987 -0.428843 13 1 0 0.489510 -0.894518 -0.425697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.599777 1.543713 0.000000 4 C 3.939944 2.544914 1.524426 0.000000 5 H 4.729578 3.486283 2.139018 1.117678 0.000000 6 H 4.298237 2.882182 2.138158 1.120386 1.753630 7 H 2.785119 2.144214 1.110582 2.167727 2.443699 8 H 2.715573 2.131596 1.142320 2.321519 2.653273 9 H 2.161970 1.102932 2.162677 2.782803 3.803100 10 H 2.182886 1.098933 2.148398 2.700432 3.697697 11 H 1.101628 2.211317 3.561612 4.753346 5.647714 12 H 1.099375 2.186175 2.853303 4.282035 4.946521 13 H 1.100212 2.186829 2.885424 4.268103 4.916923 6 7 8 9 10 6 H 0.000000 7 H 3.061537 0.000000 8 H 2.567844 1.761876 0.000000 9 H 2.678122 3.056115 2.501148 0.000000 10 H 3.199922 2.487277 3.045636 1.753540 0.000000 11 H 5.013751 3.807246 3.729507 2.515039 2.563909 12 H 4.493170 3.124672 2.501087 2.541938 3.098387 13 H 4.857240 2.623393 3.095772 3.084989 2.542849 11 12 13 11 H 0.000000 12 H 1.775393 0.000000 13 H 1.773458 1.766531 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.905992 -0.126563 0.017240 2 6 0 0.510161 0.511029 -0.058107 3 6 0 -0.669575 -0.479890 0.038597 4 6 0 -2.016525 0.214696 -0.126179 5 1 0 -2.799009 -0.583328 -0.135209 6 1 0 -2.220199 0.761181 0.830448 7 1 0 -0.528831 -1.222007 -0.775557 8 1 0 -0.444545 -1.087807 0.979178 9 1 0 0.411548 1.251399 0.753427 10 1 0 0.391169 1.078759 -0.991475 11 1 0 2.718657 0.616217 -0.020659 12 1 0 2.026415 -0.702195 0.946095 13 1 0 2.064475 -0.827856 -0.815550 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9855574 3.7147934 3.4849616 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 121.7714695415 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= 4.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000003 0.000003 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) = -157.744308879 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0094 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 -0.000002456 0.000005295 -0.000081979 2 6 -0.000011386 -0.000012668 0.000077498 3 6 -0.000010532 0.000001103 0.000036574 4 6 0.000008910 0.000002007 0.000049187 5 1 -0.000022283 0.000010456 -0.000011175 6 1 0.000004189 -0.000016426 -0.000004746 7 1 0.000024936 -0.000005366 -0.000029045 8 1 0.000011340 0.000011092 -0.000037895 9 1 -0.000013118 0.000001165 -0.000011308 10 1 0.000020141 0.000002014 -0.000009362 11 1 -0.000002739 -0.000001390 0.000006893 12 1 -0.000008812 0.000003763 0.000007485 13 1 0.000001810 -0.000001044 0.000007873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081979 RMS 0.000023910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061743 RMS 0.000013744 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.08D-07 DEPred=-3.84D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.04D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00385 0.03183 0.03542 Eigenvalues --- 0.04019 0.04537 0.05047 0.05216 0.05470 Eigenvalues --- 0.07932 0.08729 0.12118 0.13007 0.15208 Eigenvalues --- 0.15436 0.16189 0.16367 0.17523 0.20227 Eigenvalues --- 0.22397 0.25567 0.28248 0.30737 0.31787 Eigenvalues --- 0.33997 0.34736 0.34813 0.34813 0.34815 Eigenvalues --- 0.34978 0.35099 0.35835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.39601078D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20084 -0.19672 -0.04160 0.03256 0.00492 Iteration 1 RMS(Cart)= 0.00019860 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 0.00006 0.00010 0.00014 0.00024 2.90363 R2 2.08177 0.00000 0.00001 -0.00001 -0.00001 2.08177 R3 2.07752 0.00000 0.00002 -0.00003 -0.00001 2.07750 R4 2.07910 0.00000 0.00001 -0.00001 0.00000 2.07910 R5 2.91719 0.00001 0.00008 -0.00002 0.00006 2.91726 R6 2.08424 0.00001 0.00001 0.00000 0.00002 2.08425 R7 2.07668 -0.00002 0.00001 -0.00006 -0.00005 2.07663 R8 2.88075 0.00004 0.00013 -0.00005 0.00008 2.88082 R9 2.09870 0.00003 0.00004 0.00006 0.00009 2.09879 R10 2.15867 0.00003 0.00004 0.00010 0.00014 2.15881 R11 2.11211 -0.00003 -0.00014 0.00003 -0.00011 2.11199 R12 2.11722 -0.00002 -0.00009 0.00001 -0.00008 2.11714 A1 1.97002 -0.00001 0.00001 -0.00007 -0.00006 1.96996 A2 1.93718 0.00000 -0.00002 -0.00003 -0.00005 1.93712 A3 1.93721 -0.00001 -0.00011 0.00005 -0.00005 1.93716 A4 1.87685 0.00000 0.00002 0.00000 0.00002 1.87687 A5 1.87285 0.00001 0.00003 0.00004 0.00006 1.87291 A6 1.86502 0.00001 0.00008 0.00002 0.00010 1.86512 A7 2.00958 0.00001 -0.00003 0.00002 -0.00001 2.00957 A8 1.90045 -0.00002 -0.00015 0.00002 -0.00013 1.90032 A9 1.93309 0.00000 0.00000 -0.00004 -0.00004 1.93304 A10 1.89281 0.00001 0.00009 0.00004 0.00012 1.89293 A11 1.87767 -0.00001 0.00001 -0.00004 -0.00003 1.87764 A12 1.84260 0.00001 0.00010 0.00001 0.00010 1.84270 A13 1.95627 -0.00001 -0.00006 0.00002 -0.00004 1.95624 A14 1.86102 0.00000 0.00002 -0.00004 -0.00002 1.86100 A15 1.81588 -0.00001 -0.00009 -0.00001 -0.00010 1.81579 A16 1.91474 0.00001 0.00008 0.00005 0.00012 1.91487 A17 2.10080 0.00002 0.00020 0.00005 0.00025 2.10105 A18 1.79573 -0.00001 -0.00018 -0.00008 -0.00026 1.79547 A19 1.86935 0.00000 -0.00004 0.00004 0.00000 1.86935 A20 1.86563 0.00000 0.00005 -0.00009 -0.00004 1.86559 A21 1.80071 0.00000 0.00000 0.00001 0.00001 1.80072 D1 -3.10727 0.00000 -0.00008 0.00015 0.00007 -3.10720 D2 -0.97781 0.00000 -0.00010 0.00022 0.00013 -0.97768 D3 1.04094 0.00000 -0.00007 0.00022 0.00015 1.04109 D4 -0.99880 0.00000 -0.00007 0.00008 0.00001 -0.99878 D5 1.13066 0.00000 -0.00009 0.00016 0.00007 1.13073 D6 -3.13378 0.00000 -0.00005 0.00015 0.00009 -3.13368 D7 1.07259 0.00000 -0.00004 0.00011 0.00007 1.07266 D8 -3.08114 0.00000 -0.00006 0.00019 0.00013 -3.08101 D9 -1.06239 0.00000 -0.00003 0.00018 0.00015 -1.06224 D10 -3.08259 0.00000 -0.00009 -0.00015 -0.00024 -3.08283 D11 -0.98707 0.00000 -0.00002 -0.00011 -0.00013 -0.98720 D12 0.90381 -0.00001 -0.00024 -0.00022 -0.00046 0.90335 D13 1.06702 0.00001 0.00006 -0.00022 -0.00016 1.06686 D14 -3.12064 0.00001 0.00013 -0.00018 -0.00005 -3.12069 D15 -1.22976 -0.00001 -0.00010 -0.00028 -0.00038 -1.23014 D16 -0.91813 0.00000 -0.00010 -0.00022 -0.00033 -0.91846 D17 1.17739 0.00001 -0.00003 -0.00018 -0.00021 1.17718 D18 3.06827 -0.00001 -0.00026 -0.00029 -0.00055 3.06772 D19 3.05420 0.00001 0.00037 -0.00006 0.00031 3.05450 D20 -1.30846 0.00000 0.00038 -0.00008 0.00030 -1.30815 D21 0.99027 0.00000 0.00033 -0.00005 0.00028 0.99055 D22 2.91081 0.00000 0.00034 -0.00007 0.00027 2.91108 D23 -1.08627 0.00000 0.00037 -0.00002 0.00035 -1.08592 D24 0.83427 0.00000 0.00038 -0.00004 0.00034 0.83461 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-3.145791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0001 ! ! R2 R(1,11) 1.1016 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5437 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1029 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5244 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1106 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1423 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1177 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1204 -DE/DX = 0.0 ! ! A1 A(2,1,11) 112.8738 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.992 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9939 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5357 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.3062 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1406 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.8879 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.7577 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.4498 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.5824 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.5731 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0862 -DE/DX = 0.0 ! ! A14 A(2,3,7) 106.6285 -DE/DX = 0.0 ! ! A15 A(2,3,8) 104.0425 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.7066 -DE/DX = 0.0 ! ! A17 A(4,3,8) 120.3672 -DE/DX = 0.0 ! ! A18 A(7,3,8) 102.8878 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.1059 -DE/DX = 0.0 ! ! A20 A(3,4,6) 106.8926 -DE/DX = 0.0 ! ! A21 A(5,4,6) 103.173 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.0333 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -56.0243 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 59.6414 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -57.2268 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 64.7821 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -179.5521 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.4549 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -176.5361 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -60.8704 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.6195 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -56.5549 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 51.7846 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 61.1358 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) -178.7995 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -70.4601 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -52.6051 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 67.4596 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 175.799 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.9925 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -74.969 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 56.7385 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 166.777 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -62.2386 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) 47.7999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018235 -0.007395 -0.018664 2 6 0 0.025090 -0.004593 1.517128 3 6 0 1.439807 0.040631 2.133230 4 6 0 1.405185 -0.042374 3.655001 5 1 0 2.465120 -0.096088 4.005511 6 1 0 1.063301 0.957297 4.027877 7 1 0 1.993036 -0.830667 1.723145 8 1 0 1.939841 0.927049 1.614459 9 1 0 -0.545391 0.863081 1.888819 10 1 0 -0.485527 -0.889108 1.922782 11 1 0 -1.044901 -0.005318 -0.418082 12 1 0 0.498550 0.871987 -0.428843 13 1 0 0.489510 -0.894518 -0.425697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.599777 1.543713 0.000000 4 C 3.939944 2.544914 1.524426 0.000000 5 H 4.729578 3.486283 2.139018 1.117678 0.000000 6 H 4.298237 2.882182 2.138158 1.120386 1.753630 7 H 2.785119 2.144214 1.110582 2.167727 2.443699 8 H 2.715573 2.131596 1.142320 2.321519 2.653273 9 H 2.161970 1.102932 2.162677 2.782803 3.803100 10 H 2.182886 1.098933 2.148398 2.700432 3.697697 11 H 1.101628 2.211317 3.561612 4.753346 5.647714 12 H 1.099375 2.186175 2.853303 4.282035 4.946521 13 H 1.100212 2.186829 2.885424 4.268103 4.916923 6 7 8 9 10 6 H 0.000000 7 H 3.061537 0.000000 8 H 2.567844 1.761876 0.000000 9 H 2.678122 3.056115 2.501148 0.000000 10 H 3.199922 2.487277 3.045636 1.753540 0.000000 11 H 5.013751 3.807246 3.729507 2.515039 2.563909 12 H 4.493170 3.124672 2.501087 2.541938 3.098387 13 H 4.857240 2.623393 3.095772 3.084989 2.542849 11 12 13 11 H 0.000000 12 H 1.775393 0.000000 13 H 1.773458 1.766531 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.905992 -0.126563 0.017240 2 6 0 0.510161 0.511029 -0.058107 3 6 0 -0.669575 -0.479890 0.038597 4 6 0 -2.016525 0.214696 -0.126179 5 1 0 -2.799009 -0.583328 -0.135209 6 1 0 -2.220199 0.761181 0.830448 7 1 0 -0.528831 -1.222007 -0.775557 8 1 0 -0.444545 -1.087807 0.979178 9 1 0 0.411548 1.251399 0.753427 10 1 0 0.391169 1.078759 -0.991475 11 1 0 2.718657 0.616217 -0.020659 12 1 0 2.026415 -0.702195 0.946095 13 1 0 2.064475 -0.827856 -0.815550 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9855574 3.7147934 3.4849616 ********************************************************************** 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 -- -10.02153 -9.98873 -9.96026 -9.85828 -0.59356 Alpha occ. eigenvalues -- -0.49790 -0.40496 -0.32744 -0.27572 -0.24513 Alpha occ. eigenvalues -- -0.20408 -0.19609 -0.14700 -0.12948 -0.08074 Alpha occ. eigenvalues -- -0.06881 0.11330 Alpha virt. eigenvalues -- 0.25245 0.30223 0.30315 0.31513 0.34008 Alpha virt. eigenvalues -- 0.35484 0.38282 0.38929 0.40335 0.44258 Alpha virt. eigenvalues -- 0.45467 0.50853 0.69587 0.70866 0.71537 Alpha virt. eigenvalues -- 0.75219 0.80821 0.84038 0.88422 0.89550 Alpha virt. eigenvalues -- 0.90536 0.95074 0.99598 1.02120 1.03879 Alpha virt. eigenvalues -- 1.05487 1.08889 1.09746 1.12725 1.14164 Alpha virt. eigenvalues -- 1.14998 1.17359 1.20433 1.22736 1.46859 Alpha virt. eigenvalues -- 1.60728 1.64484 1.68713 1.83319 1.84992 Alpha virt. eigenvalues -- 2.04946 2.08112 2.10718 2.11786 2.15651 Alpha virt. eigenvalues -- 2.20211 2.29298 2.36052 2.39267 2.45978 Alpha virt. eigenvalues -- 2.51211 2.53936 2.60013 2.62710 2.76688 Alpha virt. eigenvalues -- 2.88434 2.97701 4.31042 4.43129 4.55100 Alpha virt. eigenvalues -- 4.71590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194999 0.263901 -0.035968 0.005052 -0.000410 -0.000110 2 C 0.263901 5.217417 0.380697 -0.070568 0.007290 -0.007103 3 C -0.035968 0.380697 4.882000 0.499581 -0.043321 -0.060893 4 C 0.005052 -0.070568 0.499581 5.546131 0.304332 0.329525 5 H -0.000410 0.007290 -0.043321 0.304332 0.874078 -0.068500 6 H -0.000110 -0.007103 -0.060893 0.329525 -0.068500 0.861843 7 H -0.007117 -0.041794 0.350422 -0.039300 -0.007531 0.009133 8 H 0.006420 -0.104902 0.274058 -0.061626 -0.005670 -0.013246 9 H -0.047153 0.358194 -0.038283 -0.001384 -0.000281 0.006813 10 H -0.026366 0.290919 -0.025454 0.026526 -0.000462 -0.001961 11 H 0.347527 -0.030062 0.004390 -0.000129 0.000003 0.000005 12 H 0.364265 -0.039865 -0.003610 -0.000094 -0.000009 -0.000027 13 H 0.367204 -0.038745 -0.002478 0.000012 -0.000005 0.000007 7 8 9 10 11 12 1 C -0.007117 0.006420 -0.047153 -0.026366 0.347527 0.364265 2 C -0.041794 -0.104902 0.358194 0.290919 -0.030062 -0.039865 3 C 0.350422 0.274058 -0.038283 -0.025454 0.004390 -0.003610 4 C -0.039300 -0.061626 -0.001384 0.026526 -0.000129 -0.000094 5 H -0.007531 -0.005670 -0.000281 -0.000462 0.000003 -0.000009 6 H 0.009133 -0.013246 0.006813 -0.001961 0.000005 -0.000027 7 H 0.775264 -0.076120 0.008205 -0.010487 -0.000043 -0.000842 8 H -0.076120 0.991442 -0.006708 0.014444 0.000248 0.013180 9 H 0.008205 -0.006708 0.687847 -0.043496 -0.002791 -0.004792 10 H -0.010487 0.014444 -0.043496 0.688980 -0.000596 0.006915 11 H -0.000043 0.000248 -0.002791 -0.000596 0.679532 -0.038474 12 H -0.000842 0.013180 -0.004792 0.006915 -0.038474 0.635843 13 H 0.006395 0.000143 0.006540 -0.004372 -0.039047 -0.037241 13 1 C 0.367204 2 C -0.038745 3 C -0.002478 4 C 0.000012 5 H -0.000005 6 H 0.000007 7 H 0.006395 8 H 0.000143 9 H 0.006540 10 H -0.004372 11 H -0.039047 12 H -0.037241 13 H 0.638803 Mulliken charges: 1 1 C -0.432243 2 C -0.185377 3 C -0.181142 4 C -0.538057 5 H -0.059514 6 H -0.055487 7 H 0.033816 8 H -0.031663 9 H 0.077288 10 H 0.085408 11 H 0.079436 12 H 0.104752 13 H 0.102784 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145271 2 C -0.022681 3 C -0.178990 4 C -0.653058 Electronic spatial extent (au): = 432.1700 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7705 Y= -0.9298 Z= 0.9030 Tot= 6.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9943 YY= -33.7581 ZZ= -33.1126 XY= 2.8875 XZ= -2.5958 YZ= 1.6418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7060 YY= 5.5302 ZZ= 6.1758 XY= 2.8875 XZ= -2.5958 YZ= 1.6418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6092 YYY= -0.6249 ZZZ= 0.4662 XYY= 6.8676 XXY= -6.0027 XXZ= 5.8500 XZZ= 7.6014 YZZ= -0.5737 YYZ= 0.0878 XYZ= -2.2431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.2591 YYYY= -100.4538 ZZZZ= -66.6210 XXXY= 16.6709 XXXZ= -14.7085 YYYX= 4.2607 YYYZ= 2.6215 ZZZX= -2.9095 ZZZY= 2.3766 XXYY= -107.4475 XXZZ= -102.7730 YYZZ= -28.2065 XXYZ= 4.7714 YYXZ= -1.5235 ZZXY= 2.1977 N-N= 1.217714695415D+02 E-N=-6.148207870246D+02 KE= 1.562688446796D+02 B after Tr= -0.021348 -0.007033 -0.013465 Rot= 0.999978 0.002735 -0.005462 0.002584 Ang= 0.76 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,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=1.53640573 B2=1.5437127 B3=1.52442606 B4=1.11767844 B5=1.12038568 B6=1.11058189 B7=1.14231996 B8=1.10293219 B9=1.09893262 B10=1.1016278 B11=1.09937547 B12=1.10021246 A1=115.14057332 A2=112.08615082 A3=107.10589253 A4=106.8925595 A5=106.62848701 A6=104.04251203 A7=108.88787191 A8=110.75766838 A9=112.87380783 A10=110.99203178 A11=110.99386001 D1=-176.61953774 D2=174.99251421 D3=-74.96895672 D4=-56.55485604 D5=51.78457492 D6=122.00894748 D7=-122.32530697 D8=-178.03325264 D9=-57.22682563 D10=61.45494804 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H9(1-)\BESSELMAN\22-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9(-1) n-butyl a nion\\-1,1\C,0.0009413526,-0.001593185,-0.0266944474\C,0.0442664164,0. 0012095469,1.5090977446\C,1.4589827684,0.0464327019,2.1251995366\C,1.4 24361314,-0.036572256,3.6469703273\H,2.484296348,-0.090286191,3.997480 8584\H,1.0824768615,0.9630988646,4.0198466504\H,2.0122125382,-0.824864 9147,1.7151148788\H,1.9590171642,0.932850966,1.606428729\H,-0.52621467 79,0.8688827604,1.8807883982\H,-0.4663511637,-0.8833058411,1.914751687 2\H,-1.0257254094,0.0004843207,-0.4261126015\H,0.5177259501,0.87778916 44,-0.4368734138\H,0.5086859527,-0.8887161013,-0.4337273735\\Version=E M64L-G09RevD.01\State=1-A\HF=-157.7443089\RMSD=2.684e-09\RMSF=2.391e-0 5\Dipole=-0.8313802,0.2705749,-2.5672986\Quadrupole=3.2726436,4.842571 8,-8.1152154,-0.3513022,-3.6386683,1.8212522\PG=C01 [X(C4H9)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 13 minutes 50.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:23:17 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-13362/379142/Gau-22295.chk" ---------------------- C4H9(-1) n-butyl anion ---------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0182347199,-0.0073953821,-0.0186640096 C,0,0.0250903439,-0.0045926502,1.5171281825 C,0,1.4398066959,0.0406305047,2.1332299745 C,0,1.4051852415,-0.0423744531,3.6550007651 H,0,2.4651202754,-0.0960883881,4.0055112962 H,0,1.063300789,0.9572966675,4.0278770883 H,0,1.9930364656,-0.8306671118,1.7231453167 H,0,1.9398410916,0.9270487689,1.6144591669 H,0,-0.5453907504,0.8630805632,1.8888188361 H,0,-0.4855272363,-0.8891080383,1.9227821251 H,0,-1.044901482,-0.0053178764,-0.4180821636 H,0,0.4985498775,0.8719869673,-0.428842976 H,0,0.4895098801,-0.8945182984,-0.4256969356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.1016 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5437 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1029 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5244 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1106 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.1423 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1177 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1204 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 112.8738 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.992 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.9939 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.5357 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.3062 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.858 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.1406 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.8879 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.7577 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 108.4498 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.5824 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 105.5731 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.0862 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 106.6285 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 104.0425 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 109.7066 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 120.3672 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 102.8878 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.1059 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 106.8926 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 103.173 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -178.0333 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) -56.0243 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 59.6414 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -57.2268 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) 64.7821 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -179.5521 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 61.4549 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) -176.5361 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -60.8704 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.6195 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -56.5549 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 51.7846 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 61.1358 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) -178.7995 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,8) -70.4601 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -52.6051 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,7) 67.4596 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,8) 175.799 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 174.9925 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -74.969 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) 56.7385 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,6) 166.777 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -62.2386 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) 47.7999 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 -0.018235 -0.007395 -0.018664 2 6 0 0.025090 -0.004593 1.517128 3 6 0 1.439807 0.040631 2.133230 4 6 0 1.405185 -0.042374 3.655001 5 1 0 2.465120 -0.096088 4.005511 6 1 0 1.063301 0.957297 4.027877 7 1 0 1.993036 -0.830667 1.723145 8 1 0 1.939841 0.927049 1.614459 9 1 0 -0.545391 0.863081 1.888819 10 1 0 -0.485527 -0.889108 1.922782 11 1 0 -1.044901 -0.005318 -0.418082 12 1 0 0.498550 0.871987 -0.428843 13 1 0 0.489510 -0.894518 -0.425697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536406 0.000000 3 C 2.599777 1.543713 0.000000 4 C 3.939944 2.544914 1.524426 0.000000 5 H 4.729578 3.486283 2.139018 1.117678 0.000000 6 H 4.298237 2.882182 2.138158 1.120386 1.753630 7 H 2.785119 2.144214 1.110582 2.167727 2.443699 8 H 2.715573 2.131596 1.142320 2.321519 2.653273 9 H 2.161970 1.102932 2.162677 2.782803 3.803100 10 H 2.182886 1.098933 2.148398 2.700432 3.697697 11 H 1.101628 2.211317 3.561612 4.753346 5.647714 12 H 1.099375 2.186175 2.853303 4.282035 4.946521 13 H 1.100212 2.186829 2.885424 4.268103 4.916923 6 7 8 9 10 6 H 0.000000 7 H 3.061537 0.000000 8 H 2.567844 1.761876 0.000000 9 H 2.678122 3.056115 2.501148 0.000000 10 H 3.199922 2.487277 3.045636 1.753540 0.000000 11 H 5.013751 3.807246 3.729507 2.515039 2.563909 12 H 4.493170 3.124672 2.501087 2.541938 3.098387 13 H 4.857240 2.623393 3.095772 3.084989 2.542849 11 12 13 11 H 0.000000 12 H 1.775393 0.000000 13 H 1.773458 1.766531 0.000000 Stoichiometry C4H9(1-) Framework group C1[X(C4H9)] 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 1.905992 -0.126563 0.017240 2 6 0 0.510161 0.511029 -0.058107 3 6 0 -0.669575 -0.479890 0.038597 4 6 0 -2.016525 0.214696 -0.126179 5 1 0 -2.799009 -0.583328 -0.135209 6 1 0 -2.220199 0.761181 0.830448 7 1 0 -0.528831 -1.222007 -0.775557 8 1 0 -0.444545 -1.087807 0.979178 9 1 0 0.411548 1.251399 0.753427 10 1 0 0.391169 1.078759 -0.991475 11 1 0 2.718657 0.616217 -0.020659 12 1 0 2.026415 -0.702195 0.946095 13 1 0 2.064475 -0.827856 -0.815550 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9855574 3.7147934 3.4849616 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 121.7714695415 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= 4.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379142/Gau-22295.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) = -157.744308879 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0094 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= 5.35D+01 3.41D+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= 1.40D+00 3.01D-01. 39 vectors produced by pass 2 Test12= 2.47D-15 2.38D-09 XBig12= 1.09D-02 1.74D-02. 39 vectors produced by pass 3 Test12= 2.47D-15 2.38D-09 XBig12= 1.33D-05 5.42D-04. 39 vectors produced by pass 4 Test12= 2.47D-15 2.38D-09 XBig12= 6.40D-09 1.12D-05. 15 vectors produced by pass 5 Test12= 2.47D-15 2.38D-09 XBig12= 2.34D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 2.47D-15 2.38D-09 XBig12= 9.39D-16 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 213 with 42 vectors. Isotropic polarizability for W= 0.000000 52.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.02153 -9.98873 -9.96026 -9.85828 -0.59356 Alpha occ. eigenvalues -- -0.49790 -0.40496 -0.32744 -0.27572 -0.24513 Alpha occ. eigenvalues -- -0.20408 -0.19609 -0.14700 -0.12948 -0.08074 Alpha occ. eigenvalues -- -0.06881 0.11330 Alpha virt. eigenvalues -- 0.25245 0.30223 0.30315 0.31513 0.34008 Alpha virt. eigenvalues -- 0.35484 0.38282 0.38929 0.40335 0.44258 Alpha virt. eigenvalues -- 0.45467 0.50853 0.69587 0.70866 0.71537 Alpha virt. eigenvalues -- 0.75219 0.80821 0.84038 0.88422 0.89550 Alpha virt. eigenvalues -- 0.90536 0.95074 0.99598 1.02120 1.03879 Alpha virt. eigenvalues -- 1.05487 1.08889 1.09746 1.12725 1.14164 Alpha virt. eigenvalues -- 1.14998 1.17359 1.20433 1.22736 1.46859 Alpha virt. eigenvalues -- 1.60728 1.64484 1.68713 1.83319 1.84992 Alpha virt. eigenvalues -- 2.04946 2.08112 2.10718 2.11786 2.15651 Alpha virt. eigenvalues -- 2.20211 2.29298 2.36052 2.39267 2.45978 Alpha virt. eigenvalues -- 2.51211 2.53936 2.60013 2.62710 2.76688 Alpha virt. eigenvalues -- 2.88434 2.97701 4.31042 4.43129 4.55100 Alpha virt. eigenvalues -- 4.71590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194999 0.263901 -0.035968 0.005052 -0.000410 -0.000110 2 C 0.263901 5.217417 0.380697 -0.070568 0.007290 -0.007103 3 C -0.035968 0.380697 4.882000 0.499581 -0.043321 -0.060893 4 C 0.005052 -0.070568 0.499581 5.546131 0.304332 0.329525 5 H -0.000410 0.007290 -0.043321 0.304332 0.874078 -0.068500 6 H -0.000110 -0.007103 -0.060893 0.329525 -0.068500 0.861843 7 H -0.007117 -0.041794 0.350422 -0.039300 -0.007531 0.009133 8 H 0.006420 -0.104902 0.274058 -0.061626 -0.005670 -0.013246 9 H -0.047153 0.358194 -0.038283 -0.001384 -0.000281 0.006813 10 H -0.026366 0.290919 -0.025454 0.026526 -0.000462 -0.001961 11 H 0.347527 -0.030062 0.004390 -0.000129 0.000003 0.000005 12 H 0.364265 -0.039865 -0.003610 -0.000094 -0.000009 -0.000027 13 H 0.367204 -0.038745 -0.002478 0.000012 -0.000005 0.000007 7 8 9 10 11 12 1 C -0.007117 0.006420 -0.047153 -0.026366 0.347527 0.364265 2 C -0.041794 -0.104902 0.358194 0.290919 -0.030062 -0.039865 3 C 0.350422 0.274058 -0.038283 -0.025454 0.004390 -0.003610 4 C -0.039300 -0.061626 -0.001384 0.026526 -0.000129 -0.000094 5 H -0.007531 -0.005670 -0.000281 -0.000462 0.000003 -0.000009 6 H 0.009133 -0.013246 0.006813 -0.001961 0.000005 -0.000027 7 H 0.775264 -0.076120 0.008205 -0.010487 -0.000043 -0.000842 8 H -0.076120 0.991442 -0.006708 0.014444 0.000248 0.013180 9 H 0.008205 -0.006708 0.687847 -0.043496 -0.002791 -0.004792 10 H -0.010487 0.014444 -0.043496 0.688980 -0.000596 0.006915 11 H -0.000043 0.000248 -0.002791 -0.000596 0.679532 -0.038474 12 H -0.000842 0.013180 -0.004792 0.006915 -0.038474 0.635842 13 H 0.006395 0.000143 0.006540 -0.004372 -0.039047 -0.037241 13 1 C 0.367204 2 C -0.038745 3 C -0.002478 4 C 0.000012 5 H -0.000005 6 H 0.000007 7 H 0.006395 8 H 0.000143 9 H 0.006540 10 H -0.004372 11 H -0.039047 12 H -0.037241 13 H 0.638803 Mulliken charges: 1 1 C -0.432243 2 C -0.185377 3 C -0.181142 4 C -0.538057 5 H -0.059514 6 H -0.055487 7 H 0.033816 8 H -0.031663 9 H 0.077288 10 H 0.085408 11 H 0.079436 12 H 0.104752 13 H 0.102784 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145271 2 C -0.022681 3 C -0.178990 4 C -0.653058 APT charges: 1 1 C 0.095493 2 C 0.132598 3 C 0.430875 4 C -0.388060 5 H -0.193497 6 H -0.173825 7 H -0.144062 8 H -0.360223 9 H -0.098407 10 H -0.074569 11 H -0.107194 12 H -0.050580 13 H -0.068548 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130829 2 C -0.040378 3 C -0.073411 4 C -0.755382 Electronic spatial extent (au): = 432.1699 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7705 Y= -0.9298 Z= 0.9030 Tot= 6.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9943 YY= -33.7581 ZZ= -33.1126 XY= 2.8875 XZ= -2.5958 YZ= 1.6418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7060 YY= 5.5302 ZZ= 6.1758 XY= 2.8875 XZ= -2.5958 YZ= 1.6418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.6092 YYY= -0.6249 ZZZ= 0.4662 XYY= 6.8676 XXY= -6.0027 XXZ= 5.8500 XZZ= 7.6014 YZZ= -0.5737 YYZ= 0.0878 XYZ= -2.2431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.2591 YYYY= -100.4538 ZZZZ= -66.6210 XXXY= 16.6709 XXXZ= -14.7085 YYYX= 4.2607 YYYZ= 2.6215 ZZZX= -2.9095 ZZZY= 2.3766 XXYY= -107.4475 XXZZ= -102.7730 YYZZ= -28.2065 XXYZ= 4.7714 YYXZ= -1.5235 ZZXY= 2.1977 N-N= 1.217714695415D+02 E-N=-6.148207884559D+02 KE= 1.562688451285D+02 Exact polarizability: 65.943 -1.474 47.852 1.441 0.486 44.418 Approx polarizability: 79.494 -3.922 67.204 4.029 0.351 63.831 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 --- -15.3062 -9.8138 -0.0006 -0.0004 -0.0003 37.7839 Low frequencies --- 119.9262 226.0940 243.8946 Diagonal vibrational polarizability: 14.3570361 10.4498356 18.6726734 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 -- 119.9068 226.0879 243.8919 Red. masses -- 2.0558 1.0872 1.6087 Frc consts -- 0.0174 0.0327 0.0564 IR Inten -- 8.0691 1.0535 2.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.14 0.00 0.02 0.03 0.03 0.09 -0.01 2 6 0.00 -0.02 -0.15 -0.01 -0.02 -0.07 -0.06 -0.11 0.06 3 6 0.00 -0.02 -0.15 0.00 -0.02 0.00 -0.04 -0.12 -0.03 4 6 0.00 0.04 0.17 0.01 0.00 0.02 0.05 0.08 -0.04 5 1 -0.02 0.06 0.05 -0.03 0.04 0.26 -0.12 0.24 0.38 6 1 0.12 -0.20 0.33 0.16 0.19 -0.06 0.36 0.42 -0.16 7 1 -0.12 0.11 -0.30 -0.04 -0.08 0.05 -0.06 -0.09 -0.06 8 1 0.11 -0.19 -0.29 0.03 0.04 0.04 -0.11 -0.18 -0.05 9 1 -0.13 0.08 -0.25 -0.05 0.02 -0.11 -0.12 -0.18 0.11 10 1 0.13 -0.12 -0.23 0.01 -0.07 -0.10 -0.12 -0.04 0.11 11 1 -0.01 0.02 0.02 -0.02 0.07 0.57 -0.10 0.23 -0.21 12 1 -0.07 0.26 0.30 -0.25 -0.36 -0.17 0.27 0.24 0.06 13 1 0.09 -0.20 0.33 0.28 0.37 -0.22 0.06 0.01 0.07 4 5 6 A A A Frequencies -- 310.6529 451.9493 757.5942 Red. masses -- 1.4787 3.0594 1.0813 Frc consts -- 0.0841 0.3682 0.3657 IR Inten -- 20.8396 37.1521 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.02 0.23 -0.01 0.01 0.00 0.00 0.02 2 6 0.00 0.10 0.02 0.13 -0.06 0.01 0.00 0.01 0.07 3 6 0.06 0.05 -0.07 -0.12 0.11 -0.05 0.00 0.00 0.03 4 6 -0.01 -0.10 -0.01 -0.29 -0.05 -0.01 -0.01 0.00 -0.02 5 1 0.03 -0.15 0.64 -0.09 -0.26 0.42 0.00 -0.02 0.04 6 1 0.29 0.34 -0.19 -0.21 0.14 -0.09 -0.02 0.06 -0.05 7 1 0.14 0.09 -0.11 -0.17 0.10 -0.05 0.09 0.26 -0.19 8 1 0.13 0.00 -0.11 -0.15 0.08 -0.07 -0.06 -0.30 -0.15 9 1 0.02 0.02 0.10 0.22 -0.09 0.06 -0.06 0.42 -0.32 10 1 0.06 0.18 0.06 0.26 0.05 0.05 0.08 -0.45 -0.22 11 1 0.04 -0.20 -0.08 0.09 0.14 -0.01 0.01 -0.01 -0.10 12 1 -0.15 -0.01 0.06 0.35 0.04 0.03 0.25 -0.18 -0.12 13 1 -0.24 -0.16 0.07 0.36 0.01 0.02 -0.22 0.15 -0.15 7 8 9 A A A Frequencies -- 797.1989 834.9846 879.5034 Red. masses -- 1.2805 1.9005 1.3128 Frc consts -- 0.4795 0.7807 0.5983 IR Inten -- 133.8633 5.8816 31.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.12 0.03 0.01 -0.01 -0.01 0.05 2 6 -0.01 -0.04 0.02 0.03 0.16 0.00 0.00 0.00 0.01 3 6 0.07 0.00 -0.04 -0.05 -0.18 -0.01 -0.06 0.04 -0.09 4 6 -0.05 0.09 -0.06 -0.08 0.02 -0.01 0.06 -0.07 0.06 5 1 0.22 -0.24 0.37 -0.31 0.25 -0.02 -0.10 0.13 -0.19 6 1 0.23 -0.49 0.38 0.17 -0.09 0.11 0.08 0.09 -0.06 7 1 0.20 -0.18 0.15 0.06 -0.28 0.10 -0.10 -0.26 0.19 8 1 -0.25 0.26 0.13 -0.10 0.02 0.09 0.08 0.36 0.14 9 1 -0.11 0.01 -0.04 -0.18 0.13 -0.02 -0.27 -0.02 -0.01 10 1 0.07 -0.09 -0.02 -0.04 0.09 -0.03 0.44 0.05 -0.02 11 1 -0.07 0.04 -0.04 0.52 -0.40 -0.01 -0.10 0.08 -0.19 12 1 0.10 -0.05 -0.04 -0.12 -0.11 -0.05 0.39 -0.16 -0.10 13 1 -0.09 0.07 -0.05 -0.27 -0.05 0.00 -0.24 0.18 -0.15 10 11 12 A A A Frequencies -- 986.3642 1002.0725 1033.9340 Red. masses -- 2.4476 1.1593 2.3652 Frc consts -- 1.4031 0.6858 1.4897 IR Inten -- 6.7529 0.5062 0.1126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.01 0.03 0.05 0.03 -0.11 0.14 -0.03 2 6 0.16 -0.05 -0.01 -0.01 -0.05 -0.03 0.23 -0.04 0.03 3 6 0.16 -0.12 0.03 0.05 0.00 0.02 -0.16 -0.02 -0.01 4 6 -0.18 0.07 0.00 0.00 0.05 0.00 0.09 -0.05 0.00 5 1 -0.35 0.24 -0.12 0.33 -0.30 0.10 0.19 -0.15 0.07 6 1 -0.23 0.17 -0.08 -0.35 0.12 -0.11 0.10 -0.09 0.03 7 1 0.13 -0.12 0.03 -0.42 -0.02 -0.04 -0.32 -0.06 0.00 8 1 0.46 -0.08 -0.03 0.16 -0.06 -0.05 -0.48 -0.10 0.02 9 1 0.16 -0.10 0.04 -0.38 -0.20 0.05 0.33 0.04 -0.03 10 1 0.40 0.05 0.01 -0.02 0.04 0.03 0.24 -0.10 0.00 11 1 -0.25 0.16 -0.05 0.25 -0.20 -0.06 0.08 -0.07 0.04 12 1 -0.05 0.04 -0.01 -0.04 -0.11 -0.06 -0.41 0.12 0.00 13 1 -0.18 0.12 -0.05 -0.31 0.05 -0.03 -0.27 0.03 0.03 13 14 15 A A A Frequencies -- 1120.2929 1225.2926 1256.7425 Red. masses -- 1.7749 1.6610 1.3454 Frc consts -- 1.3124 1.4692 1.2520 IR Inten -- 1.4379 4.6896 21.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.03 0.01 0.06 0.07 -0.03 -0.03 0.10 2 6 0.01 -0.14 0.07 -0.01 -0.09 -0.11 0.06 0.04 -0.09 3 6 0.08 0.11 -0.10 -0.04 0.09 0.11 0.03 -0.03 -0.03 4 6 -0.05 -0.04 0.07 0.00 -0.05 -0.07 0.00 0.00 0.05 5 1 -0.19 0.16 -0.22 -0.27 0.22 0.02 0.06 -0.05 -0.04 6 1 0.01 0.20 -0.09 0.41 -0.27 0.17 -0.15 0.15 -0.08 7 1 0.36 -0.03 0.07 0.15 0.35 -0.11 0.09 -0.05 0.00 8 1 -0.18 0.25 0.07 0.17 -0.12 -0.07 -0.47 -0.03 0.03 9 1 -0.14 -0.03 -0.06 0.09 -0.29 0.10 0.26 -0.10 0.06 10 1 -0.39 -0.34 0.00 -0.03 0.18 0.06 -0.60 0.10 0.03 11 1 0.25 -0.18 0.06 0.15 -0.11 -0.11 -0.11 0.06 -0.14 12 1 -0.34 0.03 -0.01 0.06 -0.16 -0.08 0.32 -0.15 -0.03 13 1 -0.17 -0.08 0.06 -0.33 0.11 -0.05 -0.15 0.19 -0.11 16 17 18 A A A Frequencies -- 1300.8090 1322.8421 1376.1846 Red. masses -- 1.1798 1.2159 1.4798 Frc consts -- 1.1763 1.2537 1.6512 IR Inten -- 4.7273 45.3323 29.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.04 0.04 0.03 0.02 0.00 2 6 -0.07 -0.03 -0.05 -0.07 -0.04 0.03 -0.13 -0.01 0.00 3 6 -0.04 -0.04 0.01 -0.05 -0.03 -0.06 0.15 0.02 0.00 4 6 0.02 0.03 0.05 0.01 0.03 0.00 -0.02 -0.03 0.00 5 1 0.18 -0.13 -0.02 0.15 -0.11 0.02 -0.15 0.11 -0.09 6 1 -0.24 0.16 -0.10 -0.04 0.00 0.00 0.11 0.03 0.00 7 1 0.67 0.09 0.00 0.02 -0.16 0.07 -0.52 -0.06 -0.02 8 1 -0.27 -0.09 0.02 0.51 0.17 -0.01 -0.51 -0.09 0.03 9 1 0.08 -0.09 0.03 0.73 0.15 -0.04 0.43 0.10 -0.03 10 1 0.48 0.17 0.00 -0.13 -0.07 0.01 0.36 0.12 0.02 11 1 0.11 -0.08 -0.02 0.12 -0.09 -0.03 0.07 -0.03 0.00 12 1 -0.04 -0.03 -0.03 0.04 -0.10 -0.05 -0.05 -0.05 -0.03 13 1 -0.01 -0.02 0.02 -0.14 0.03 0.01 -0.07 -0.03 0.03 19 20 21 A A A Frequencies -- 1407.9219 1480.6575 1500.7739 Red. masses -- 1.2455 1.0896 1.0904 Frc consts -- 1.4547 1.4075 1.4470 IR Inten -- 2.8927 25.9169 7.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 3 6 -0.01 0.00 0.00 0.00 0.04 0.02 0.00 -0.06 0.01 4 6 0.00 0.01 0.00 -0.07 0.02 0.02 -0.04 0.01 0.01 5 1 0.02 -0.02 0.02 0.29 -0.28 -0.40 0.16 -0.17 -0.24 6 1 -0.03 0.00 0.00 0.55 0.21 -0.01 0.30 0.15 -0.01 7 1 0.05 -0.03 0.02 0.04 -0.26 0.26 -0.08 0.32 -0.32 8 1 0.02 -0.04 -0.01 0.05 -0.36 -0.19 0.00 0.36 0.23 9 1 0.02 0.02 -0.01 -0.06 0.04 -0.04 0.07 -0.28 0.28 10 1 0.00 0.03 0.01 -0.01 0.08 0.04 0.09 -0.34 -0.23 11 1 -0.36 0.44 -0.08 0.00 -0.01 0.00 0.02 -0.02 0.03 12 1 -0.54 0.10 0.17 0.02 0.02 0.01 0.00 0.12 0.08 13 1 -0.50 0.10 -0.22 0.02 0.02 -0.02 -0.02 0.09 -0.09 22 23 24 A A A Frequencies -- 1518.3034 1521.0040 1537.7255 Red. masses -- 1.0770 1.0526 1.0688 Frc consts -- 1.4628 1.4348 1.4891 IR Inten -- 7.1611 2.6503 1.0863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 -0.01 -0.05 -0.02 -0.05 0.00 2 6 -0.02 0.04 0.00 -0.01 0.02 -0.02 0.00 -0.05 0.00 3 6 0.00 0.05 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.10 0.12 -0.05 0.05 0.06 0.00 0.00 0.00 6 1 -0.14 -0.09 0.02 -0.08 -0.04 0.00 0.00 0.01 0.00 7 1 0.02 -0.23 0.23 0.04 -0.12 0.12 -0.01 0.08 -0.08 8 1 0.00 -0.26 -0.17 -0.01 -0.13 -0.10 0.00 0.10 0.05 9 1 0.09 -0.29 0.29 0.06 -0.14 0.12 -0.01 0.21 -0.22 10 1 0.08 -0.37 -0.24 0.02 -0.13 -0.10 -0.02 0.26 0.18 11 1 0.12 -0.15 -0.29 0.02 0.01 0.66 0.20 -0.25 0.02 12 1 -0.15 0.14 0.12 0.38 0.30 0.11 0.04 0.49 0.31 13 1 0.22 0.29 -0.20 -0.40 -0.10 -0.02 0.05 0.43 -0.37 25 26 27 A A A Frequencies -- 2496.8765 2787.4242 2821.3554 Red. masses -- 1.0680 1.0639 1.0876 Frc consts -- 3.9230 4.8704 5.1006 IR Inten -- 628.3111 250.1539 291.5024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.07 0.00 0.01 -0.01 0.00 0.00 0.01 4 6 -0.01 0.01 0.00 0.03 -0.02 -0.06 -0.05 -0.06 -0.02 5 1 0.04 0.03 0.02 -0.20 -0.21 -0.06 0.67 0.66 0.04 6 1 0.01 -0.07 -0.05 -0.16 0.50 0.79 -0.07 0.12 0.24 7 1 0.00 0.05 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.13 8 1 0.12 -0.50 0.85 0.01 -0.04 0.08 0.00 0.01 -0.01 9 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 2894.6836 2987.4084 2997.6692 Red. masses -- 1.0784 1.0630 1.0429 Frc consts -- 5.3240 5.5895 5.5216 IR Inten -- 170.5911 79.5702 71.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 0.01 0.01 2 6 0.00 0.00 0.01 0.01 -0.06 -0.03 0.00 -0.02 -0.02 3 6 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 0.11 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 6 1 -0.01 0.03 0.06 -0.01 0.01 0.02 0.00 0.01 0.01 7 1 -0.10 0.64 0.73 -0.01 0.04 0.05 0.00 0.00 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.01 -0.05 -0.06 -0.08 0.55 0.63 -0.04 0.26 0.29 10 1 -0.01 0.02 -0.03 -0.03 0.13 -0.27 -0.01 0.03 -0.07 11 1 0.01 0.02 0.00 -0.28 -0.28 0.02 0.46 0.44 -0.02 12 1 0.00 0.00 0.01 -0.01 0.10 -0.15 0.03 -0.20 0.33 13 1 0.00 -0.02 -0.03 0.00 0.06 0.06 0.06 -0.33 -0.40 31 32 33 A A A Frequencies -- 3040.1779 3047.3342 3068.4184 Red. masses -- 1.0927 1.0970 1.1007 Frc consts -- 5.9505 6.0019 6.1061 IR Inten -- 19.8143 111.2502 131.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.03 0.08 0.02 -0.01 -0.01 0.08 2 6 -0.01 0.02 -0.08 0.00 0.01 0.00 0.00 -0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.03 0.04 0.00 -0.02 -0.02 0.00 -0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 1 -0.02 0.17 0.17 0.01 -0.09 -0.10 0.02 -0.12 -0.13 10 1 0.09 -0.44 0.74 0.01 -0.05 0.09 -0.04 0.19 -0.33 11 1 0.03 0.03 0.01 -0.47 -0.43 0.03 0.08 0.07 0.01 12 1 -0.03 0.21 -0.33 0.04 -0.16 0.30 -0.08 0.39 -0.62 13 1 0.02 -0.11 -0.12 0.09 -0.41 -0.51 0.07 -0.33 -0.37 ------------------- - 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 6 and mass 12.00000 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: 57.07043 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 72.231377 485.825461 517.865454 X 0.999930 0.005141 -0.010663 Y -0.004605 0.998750 0.049770 Z 0.010905 -0.049717 0.998704 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.19912 0.17828 0.16725 Rotational constants (GHZ): 24.98556 3.71479 3.48496 Zero-point vibrational energy 301184.0 (Joules/Mol) 71.98471 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.52 325.29 350.91 446.96 650.25 (Kelvin) 1090.01 1146.99 1201.36 1265.41 1419.16 1441.76 1487.60 1611.85 1762.92 1808.17 1871.57 1903.27 1980.02 2025.68 2130.33 2159.28 2184.50 2188.38 2212.44 3592.44 4010.48 4059.30 4164.80 4298.21 4312.97 4374.13 4384.43 4414.76 Zero-point correction= 0.114715 (Hartree/Particle) Thermal correction to Energy= 0.120447 Thermal correction to Enthalpy= 0.121392 Thermal correction to Gibbs Free Energy= 0.086838 Sum of electronic and zero-point Energies= -157.629594 Sum of electronic and thermal Energies= -157.623861 Sum of electronic and thermal Enthalpies= -157.622917 Sum of electronic and thermal Free Energies= -157.657471 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.582 19.579 72.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.046 Rotational 0.889 2.981 24.411 Vibrational 73.804 13.617 10.267 Vibration 1 0.609 1.933 3.102 Vibration 2 0.650 1.801 1.910 Vibration 3 0.659 1.773 1.774 Vibration 4 0.699 1.653 1.359 Vibration 5 0.811 1.357 0.790 Q Log10(Q) Ln(Q) Total Bot 0.114164D-39 -39.942470 -91.970936 Total V=0 0.664702D+13 12.822627 29.525189 Vib (Bot) 0.139605D-51 -51.855100 -119.400780 Vib (Bot) 1 0.170434D+01 0.231556 0.533178 Vib (Bot) 2 0.872639D+00 -0.059166 -0.136234 Vib (Bot) 3 0.802531D+00 -0.095538 -0.219985 Vib (Bot) 4 0.608464D+00 -0.215765 -0.496817 Vib (Bot) 5 0.378838D+00 -0.421546 -0.970646 Vib (V=0) 0.812825D+01 0.909997 2.095345 Vib (V=0) 1 0.227617D+01 0.357204 0.822493 Vib (V=0) 2 0.150573D+01 0.177748 0.409280 Vib (V=0) 3 0.144555D+01 0.160032 0.368487 Vib (V=0) 4 0.128755D+01 0.109763 0.252738 Vib (V=0) 5 0.112731D+01 0.052044 0.119835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169462D+08 7.229072 16.645553 Rotational 0.482567D+05 4.683558 10.784291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002454 0.000005298 -0.000081986 2 6 -0.000011396 -0.000012664 0.000077490 3 6 -0.000010514 0.000001114 0.000036561 4 6 0.000008913 0.000002005 0.000049204 5 1 -0.000022290 0.000010455 -0.000011179 6 1 0.000004189 -0.000016428 -0.000004748 7 1 0.000024934 -0.000005367 -0.000029043 8 1 0.000011335 0.000011087 -0.000037891 9 1 -0.000013117 0.000001164 -0.000011307 10 1 0.000020141 0.000002010 -0.000009360 11 1 -0.000002738 -0.000001390 0.000006896 12 1 -0.000008813 0.000003761 0.000007488 13 1 0.000001810 -0.000001045 0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081986 RMS 0.000023910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061742 RMS 0.000013745 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 --- 0.00188 0.00266 0.00401 0.03274 0.03499 Eigenvalues --- 0.03965 0.04433 0.04733 0.04779 0.04802 Eigenvalues --- 0.06801 0.07846 0.09617 0.11876 0.12152 Eigenvalues --- 0.13033 0.14739 0.15370 0.16032 0.18978 Eigenvalues --- 0.21445 0.23421 0.26083 0.27534 0.28224 Eigenvalues --- 0.28248 0.29827 0.31704 0.32128 0.32610 Eigenvalues --- 0.32716 0.33229 0.33818 Angle between quadratic step and forces= 62.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022219 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90339 0.00006 0.00000 0.00028 0.00028 2.90367 R2 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 R3 2.07752 0.00000 0.00000 -0.00002 -0.00002 2.07750 R4 2.07910 0.00000 0.00000 -0.00002 -0.00002 2.07908 R5 2.91719 0.00001 0.00000 0.00003 0.00003 2.91723 R6 2.08424 0.00001 0.00000 0.00001 0.00001 2.08425 R7 2.07668 -0.00002 0.00000 -0.00006 -0.00006 2.07662 R8 2.88075 0.00004 0.00000 0.00008 0.00008 2.88082 R9 2.09870 0.00003 0.00000 0.00011 0.00011 2.09881 R10 2.15867 0.00003 0.00000 0.00016 0.00016 2.15883 R11 2.11211 -0.00003 0.00000 -0.00009 -0.00009 2.11201 R12 2.11722 -0.00002 0.00000 -0.00006 -0.00006 2.11716 A1 1.97002 -0.00001 0.00000 -0.00010 -0.00010 1.96992 A2 1.93718 0.00000 0.00000 -0.00007 -0.00007 1.93711 A3 1.93721 -0.00001 0.00000 -0.00006 -0.00006 1.93714 A4 1.87685 0.00000 0.00000 0.00005 0.00005 1.87690 A5 1.87285 0.00001 0.00000 0.00009 0.00009 1.87293 A6 1.86502 0.00001 0.00000 0.00012 0.00012 1.86514 A7 2.00958 0.00001 0.00000 0.00001 0.00001 2.00959 A8 1.90045 -0.00002 0.00000 -0.00017 -0.00017 1.90028 A9 1.93309 0.00000 0.00000 -0.00006 -0.00006 1.93302 A10 1.89281 0.00001 0.00000 0.00014 0.00014 1.89295 A11 1.87767 -0.00001 0.00000 0.00000 0.00000 1.87767 A12 1.84260 0.00001 0.00000 0.00011 0.00011 1.84270 A13 1.95627 -0.00001 0.00000 -0.00006 -0.00006 1.95622 A14 1.86102 0.00000 0.00000 -0.00003 -0.00003 1.86099 A15 1.81588 -0.00001 0.00000 -0.00007 -0.00007 1.81581 A16 1.91474 0.00001 0.00000 0.00015 0.00015 1.91489 A17 2.10080 0.00002 0.00000 0.00024 0.00024 2.10105 A18 1.79573 -0.00001 0.00000 -0.00028 -0.00028 1.79545 A19 1.86935 0.00000 0.00000 0.00000 0.00000 1.86935 A20 1.86563 0.00000 0.00000 -0.00005 -0.00005 1.86557 A21 1.80071 0.00000 0.00000 -0.00001 -0.00001 1.80070 D1 -3.10727 0.00000 0.00000 0.00007 0.00007 -3.10720 D2 -0.97781 0.00000 0.00000 0.00012 0.00012 -0.97769 D3 1.04094 0.00000 0.00000 0.00011 0.00011 1.04105 D4 -0.99880 0.00000 0.00000 0.00001 0.00001 -0.99879 D5 1.13066 0.00000 0.00000 0.00006 0.00006 1.13072 D6 -3.13378 0.00000 0.00000 0.00005 0.00005 -3.13372 D7 1.07259 0.00000 0.00000 0.00007 0.00007 1.07266 D8 -3.08114 0.00000 0.00000 0.00013 0.00013 -3.08101 D9 -1.06239 0.00000 0.00000 0.00012 0.00012 -1.06227 D10 -3.08259 0.00000 0.00000 -0.00026 -0.00026 -3.08286 D11 -0.98707 0.00000 0.00000 -0.00013 -0.00013 -0.98720 D12 0.90381 -0.00001 0.00000 -0.00048 -0.00048 0.90333 D13 1.06702 0.00001 0.00000 -0.00015 -0.00015 1.06687 D14 -3.12064 0.00001 0.00000 -0.00002 -0.00002 -3.12066 D15 -1.22976 -0.00001 0.00000 -0.00037 -0.00037 -1.23013 D16 -0.91813 0.00000 0.00000 -0.00034 -0.00034 -0.91848 D17 1.17739 0.00001 0.00000 -0.00021 -0.00021 1.17718 D18 3.06827 -0.00001 0.00000 -0.00056 -0.00056 3.06771 D19 3.05420 0.00001 0.00000 0.00038 0.00038 3.05458 D20 -1.30846 0.00000 0.00000 0.00035 0.00035 -1.30811 D21 0.99027 0.00000 0.00000 0.00036 0.00036 0.99063 D22 2.91081 0.00000 0.00000 0.00032 0.00032 2.91113 D23 -1.08627 0.00000 0.00000 0.00043 0.00043 -1.08584 D24 0.83427 0.00000 0.00000 0.00040 0.00040 0.83467 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-3.592909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 -DE/DX = 0.0001 ! ! R2 R(1,11) 1.1016 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5437 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1029 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5244 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1106 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1423 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1177 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1204 -DE/DX = 0.0 ! ! A1 A(2,1,11) 112.8738 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.992 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9939 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5357 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.3062 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1406 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.8879 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.7577 -DE/DX = 0.0 ! ! A10 A(3,2,9) 108.4498 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.5824 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.5731 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0862 -DE/DX = 0.0 ! ! A14 A(2,3,7) 106.6285 -DE/DX = 0.0 ! ! A15 A(2,3,8) 104.0425 -DE/DX = 0.0 ! ! A16 A(4,3,7) 109.7066 -DE/DX = 0.0 ! ! A17 A(4,3,8) 120.3672 -DE/DX = 0.0 ! ! A18 A(7,3,8) 102.8878 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.1059 -DE/DX = 0.0 ! ! A20 A(3,4,6) 106.8926 -DE/DX = 0.0 ! ! A21 A(5,4,6) 103.173 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -178.0333 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) -56.0243 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 59.6414 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -57.2268 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 64.7821 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -179.5521 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.4549 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -176.5361 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -60.8704 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.6195 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -56.5549 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 51.7846 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 61.1358 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) -178.7995 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) -70.4601 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -52.6051 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) 67.4596 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) 175.799 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.9925 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -74.969 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 56.7385 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 166.777 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -62.2386 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 3 minutes 35.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:24:18 2019.