Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379143/Gau-22856.inp" -scrdir="/scratch/webmo-13362/379143/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22857. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C5H7(-1) isopropyl acetylide ---------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.2012 B11 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 144.73561 A10 109.47122 D1 120. D2 -120. D3 -180. D4 180. D5 -60. D6 60. D7 -60. D8 -180. D9 60. 9 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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.2012 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0 estimate D2E/DX2 ! ! D16 D(12,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(12,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(12,1,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 59 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 1.257405 -0.513333 11 6 0 1.292214 2.238180 -0.913733 12 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 C 2.741200 3.563717 3.607673 3.607673 4.580727 12 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 3.462461 2.740870 0.000000 11 C 3.563717 3.607673 4.580727 3.607673 1.201200 12 H 2.163046 2.488748 2.488748 3.059760 2.163046 11 12 11 C 0.000000 12 H 3.270201 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353171 -0.415059 0.000000 2 6 0 -0.372792 -0.928393 1.257405 3 1 0 0.141039 -0.565059 2.147386 4 1 0 -1.400454 -0.565059 1.257405 5 1 0 -0.372792 -2.018393 1.257405 6 6 0 -0.372792 -0.928393 -1.257405 7 1 0 0.141039 -0.565059 -2.147386 8 1 0 -0.372792 -2.018393 -1.257405 9 1 0 -1.400454 -0.565059 -1.257405 10 6 0 0.353171 1.124941 0.000000 11 6 0 0.353171 2.326141 0.000000 12 1 0 1.380833 -0.778393 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0819724 4.0041651 2.9569926 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 150.1854135765 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 1.83D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 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. Initial guess orbital symmetries: Occupied (A") (A') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12111087. 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) = -194.628968762 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0080 ********************************************************************** 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') (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.02716 -10.01913 -10.01912 -9.87645 -9.85336 Alpha occ. eigenvalues -- -0.62487 -0.52749 -0.45847 -0.40146 -0.30185 Alpha occ. eigenvalues -- -0.28229 -0.24818 -0.23447 -0.18478 -0.17849 Alpha occ. eigenvalues -- -0.17736 0.01465 0.01527 0.03030 Alpha virt. eigenvalues -- 0.23997 0.29176 0.29225 0.29538 0.31819 Alpha virt. eigenvalues -- 0.33012 0.34290 0.34592 0.36815 0.41643 Alpha virt. eigenvalues -- 0.43695 0.43885 0.64543 0.66293 0.68891 Alpha virt. eigenvalues -- 0.69515 0.74125 0.74408 0.79920 0.84369 Alpha virt. eigenvalues -- 0.84511 0.90761 0.91909 0.93188 0.94406 Alpha virt. eigenvalues -- 1.00927 1.03491 1.04008 1.04437 1.06753 Alpha virt. eigenvalues -- 1.07138 1.09667 1.11994 1.12915 1.14092 Alpha virt. eigenvalues -- 1.25764 1.49171 1.53406 1.55250 1.58963 Alpha virt. eigenvalues -- 1.62289 1.84503 1.86387 1.90425 1.90717 Alpha virt. eigenvalues -- 1.96461 1.98221 2.07263 2.13551 2.18297 Alpha virt. eigenvalues -- 2.23720 2.25603 2.27875 2.28309 2.37906 Alpha virt. eigenvalues -- 2.41286 2.42511 2.53152 2.54721 2.65172 Alpha virt. eigenvalues -- 2.79722 2.80848 3.00692 3.05135 3.52862 Alpha virt. eigenvalues -- 4.32808 4.37973 4.44076 4.54193 4.93115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283895 0.349161 -0.028230 -0.027997 -0.030215 0.349161 2 C 0.349161 5.205711 0.364486 0.360187 0.302226 -0.049981 3 H -0.028230 0.364486 0.598677 -0.029657 -0.034979 0.006807 4 H -0.027997 0.360187 -0.029657 0.598096 -0.034001 -0.010355 5 H -0.030215 0.302226 -0.034979 -0.034001 0.723818 -0.004806 6 C 0.349161 -0.049981 0.006807 -0.010355 -0.004806 5.205711 7 H -0.028230 0.006807 -0.000238 -0.000076 -0.000352 0.364486 8 H -0.030215 -0.004806 -0.000352 0.000297 0.004871 0.302226 9 H -0.027997 -0.010355 -0.000076 0.007680 0.000297 0.360187 10 C 0.240538 -0.056309 0.002483 0.002900 0.004871 -0.056309 11 C -0.256681 -0.000206 0.001367 0.001420 -0.000195 -0.000206 12 H 0.348181 -0.060872 -0.003996 0.007212 -0.000450 -0.060872 7 8 9 10 11 12 1 C -0.028230 -0.030215 -0.027997 0.240538 -0.256681 0.348181 2 C 0.006807 -0.004806 -0.010355 -0.056309 -0.000206 -0.060872 3 H -0.000238 -0.000352 -0.000076 0.002483 0.001367 -0.003996 4 H -0.000076 0.000297 0.007680 0.002900 0.001420 0.007212 5 H -0.000352 0.004871 0.000297 0.004871 -0.000195 -0.000450 6 C 0.364486 0.302226 0.360187 -0.056309 -0.000206 -0.060872 7 H 0.598677 -0.034979 -0.029657 0.002483 0.001367 -0.003996 8 H -0.034979 0.723818 -0.034001 0.004871 -0.000195 -0.000450 9 H -0.029657 -0.034001 0.598096 0.002900 0.001420 0.007212 10 C 0.002483 0.004871 0.002900 4.964857 1.039196 -0.031793 11 C 0.001367 -0.000195 0.001420 1.039196 5.849642 0.002332 12 H -0.003996 -0.000450 0.007212 -0.031793 0.002332 0.717914 Mulliken charges: 1 1 C -0.141370 2 C -0.406048 3 H 0.123710 4 H 0.124294 5 H 0.068915 6 C -0.406048 7 H 0.123710 8 H 0.068915 9 H 0.124294 10 C -0.120688 11 C -0.639261 12 H 0.079577 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061793 2 C -0.089129 6 C -0.089129 10 C -0.120688 11 C -0.639261 Electronic spatial extent (au): = 477.7969 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2617 Y= -9.0190 Z= 0.0000 Tot= 9.1068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0756 YY= -62.0806 ZZ= -36.1392 XY= -4.1963 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3562 YY= -17.6488 ZZ= 8.2926 XY= -4.1963 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4691 YYY= -79.7798 ZZZ= 0.0000 XYY= -8.6709 XXY= -6.2592 XXZ= 0.0000 XZZ= 1.0469 YZZ= -2.1253 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4771 YYYY= -627.1064 ZZZZ= -218.9786 XXXY= -39.8432 XXXZ= 0.0000 YYYX= -63.6355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.4056 XXZZ= -51.4523 YYZZ= -114.9480 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.0214 N-N= 1.501854135765D+02 E-N=-7.585819247322D+02 KE= 1.930928303399D+02 Symmetry A' KE= 1.498547672691D+02 Symmetry A" KE= 4.323806307087D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012749873 0.052459148 -0.009015521 2 6 0.002643428 -0.005910517 -0.011179595 3 1 0.002050725 0.001278424 0.003783346 4 1 -0.000284762 0.002911398 0.002483220 5 1 -0.003619525 -0.006188756 0.008040497 6 6 0.011421366 -0.005910517 0.001234284 7 1 -0.002883398 0.001278424 -0.003194557 8 1 -0.008787161 -0.006188756 0.000732355 9 1 -0.002436123 0.002911398 -0.000559264 10 6 -0.056966164 -0.105822998 0.040281161 11 6 0.044727175 0.078331473 -0.031626888 12 1 0.001384567 -0.009148721 -0.000979037 ------------------------------------------------------------------- Cartesian Forces: Max 0.105822998 RMS 0.028343560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095584364 RMS 0.014770470 Search for a local minimum. Step number 1 out of a maximum of 59 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 0.04556 0.04718 0.04718 Eigenvalues --- 0.05255 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.08673 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.23246 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 1.04222 RFO step: Lambda=-1.51699717D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02783916 RMS(Int)= 0.00067920 Iteration 2 RMS(Cart)= 0.00074830 RMS(Int)= 0.00032232 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032232 ClnCor: largest displacement from symmetrization is 1.25D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00313 0.00000 0.01041 0.01027 2.92045 R2 2.91018 0.00313 0.00000 0.01041 0.01027 2.92045 R3 2.91018 -0.03110 0.00000 -0.10355 -0.10355 2.80663 R4 2.05980 0.00845 0.00000 0.02326 0.02326 2.08306 R5 2.05980 0.00319 0.00000 0.00879 0.00879 2.06859 R6 2.05980 0.00334 0.00000 0.00919 0.00919 2.06899 R7 2.05980 0.00944 0.00000 0.02598 0.02598 2.08578 R8 2.05980 0.00319 0.00000 0.00879 0.00879 2.06859 R9 2.05980 0.00944 0.00000 0.02598 0.02598 2.08578 R10 2.05980 0.00334 0.00000 0.00919 0.00919 2.06899 R11 2.26994 0.09558 0.00000 0.09040 0.09040 2.36033 A1 1.91063 0.00263 0.00000 0.01636 0.01552 1.92615 A2 1.91063 0.00127 0.00000 0.02766 0.02673 1.93737 A3 1.91063 -0.00270 0.00000 -0.03596 -0.03601 1.87462 A4 1.91063 0.00127 0.00000 0.02766 0.02673 1.93737 A5 1.91063 -0.00270 0.00000 -0.03596 -0.03601 1.87462 A6 1.91063 0.00023 0.00000 0.00024 0.00088 1.91151 A7 1.91063 0.00259 0.00000 0.01311 0.01275 1.92338 A8 1.91063 0.00000 0.00000 -0.00345 -0.00350 1.90714 A9 1.91063 0.00722 0.00000 0.04636 0.04596 1.95659 A10 1.91063 -0.00287 0.00000 -0.02665 -0.02661 1.88402 A11 1.91063 -0.00383 0.00000 -0.01493 -0.01557 1.89506 A12 1.91063 -0.00311 0.00000 -0.01444 -0.01458 1.89605 A13 1.91063 0.00259 0.00000 0.01311 0.01275 1.92338 A14 1.91063 0.00722 0.00000 0.04636 0.04596 1.95659 A15 1.91063 0.00000 0.00000 -0.00345 -0.00350 1.90714 A16 1.91063 -0.00383 0.00000 -0.01493 -0.01557 1.89506 A17 1.91063 -0.00287 0.00000 -0.02665 -0.02661 1.88402 A18 1.91063 -0.00311 0.00000 -0.01444 -0.01458 1.89605 A19 3.14159 -0.00011 0.00000 -0.00178 -0.00101 3.14058 A20 3.14159 0.00089 0.00000 0.01421 0.01430 3.15589 D1 3.14159 -0.00135 0.00000 -0.02364 -0.02349 3.11811 D2 -1.04720 -0.00328 0.00000 -0.05036 -0.05045 -1.09765 D3 1.04720 -0.00266 0.00000 -0.04177 -0.04192 1.00528 D4 -1.04720 0.00261 0.00000 0.03719 0.03766 -1.00954 D5 1.04720 0.00067 0.00000 0.01046 0.01069 1.05789 D6 3.14159 0.00129 0.00000 0.01905 0.01923 -3.12237 D7 1.04720 0.00201 0.00000 0.03240 0.03247 1.07966 D8 3.14159 0.00007 0.00000 0.00568 0.00550 -3.13609 D9 -1.04720 0.00069 0.00000 0.01427 0.01404 -1.03316 D10 3.14159 0.00135 0.00000 0.02364 0.02349 -3.11811 D11 -1.04720 0.00266 0.00000 0.04177 0.04192 -1.00528 D12 1.04720 0.00328 0.00000 0.05036 0.05045 1.09765 D13 1.04720 -0.00261 0.00000 -0.03719 -0.03766 1.00954 D14 3.14159 -0.00129 0.00000 -0.01905 -0.01923 3.12237 D15 -1.04720 -0.00067 0.00000 -0.01046 -0.01069 -1.05789 D16 -1.04720 -0.00201 0.00000 -0.03240 -0.03247 -1.07966 D17 1.04720 -0.00069 0.00000 -0.01427 -0.01404 1.03316 D18 3.14159 -0.00007 0.00000 -0.00568 -0.00550 3.13609 Item Value Threshold Converged? Maximum Force 0.095584 0.000450 NO RMS Force 0.014770 0.000300 NO Maximum Displacement 0.072060 0.001800 NO RMS Displacement 0.027714 0.001200 NO Predicted change in Energy=-7.972131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000896 0.035716 0.000633 2 6 0 0.011874 -0.005269 1.545470 3 1 0 1.042168 -0.000233 1.915246 4 1 0 -0.490634 0.886172 1.934758 5 1 0 -0.499514 -0.899659 1.941466 6 6 0 -1.453126 -0.005269 -0.526351 7 1 0 -1.458322 -0.000233 -1.620981 8 1 0 -1.996936 -0.899659 -0.176208 9 1 0 -1.987652 0.886172 -0.182345 10 6 0 0.715629 1.233933 -0.506026 11 6 0 1.308797 2.249963 -0.925459 12 1 0 0.505772 -0.875334 -0.357635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545433 0.000000 3 H 2.180600 1.094653 0.000000 4 H 2.168861 1.094864 1.770756 0.000000 5 H 2.211419 1.103750 1.785060 1.785866 0.000000 6 C 1.545433 2.537453 3.491119 2.788927 2.792746 7 H 2.180600 3.491119 4.330976 3.790173 3.797276 8 H 2.211419 2.792746 3.797276 3.148701 2.593610 9 H 2.168861 2.788927 3.790173 2.592911 3.148701 10 C 1.485206 2.497906 2.737217 2.744711 3.466844 11 C 2.734197 3.587977 3.633742 3.643998 4.627026 12 H 1.102307 2.150060 2.493895 3.057907 2.509394 6 7 8 9 10 6 C 0.000000 7 H 1.094653 0.000000 8 H 1.103750 1.785060 0.000000 9 H 1.094864 1.770756 1.785866 0.000000 10 C 2.497906 2.737217 3.466844 2.744711 0.000000 11 C 3.587977 3.633742 4.627026 3.643998 1.249035 12 H 2.150060 2.493895 2.509394 3.057907 2.124869 11 12 11 C 0.000000 12 H 3.276394 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407113 -0.308681 0.000000 2 6 0 -0.154862 -0.989035 1.268727 3 1 0 0.263229 -0.520756 2.165488 4 1 0 -1.241781 -0.860326 1.296455 5 1 0 0.073301 -2.068580 1.296805 6 6 0 -0.154862 -0.989035 -1.268727 7 1 0 0.263229 -0.520756 -2.165488 8 1 0 0.073301 -2.068580 -1.296805 9 1 0 -1.241781 -0.860326 -1.296455 10 6 0 0.109423 1.146385 0.000000 11 6 0 -0.154862 2.367140 0.000000 12 1 0 1.498801 -0.461315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9739522 4.0036253 2.9284600 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5398648889 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.04D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994083 0.000000 0.000000 -0.108625 Ang= -12.47 deg. Initial guess orbital symmetries: Occupied (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=12111087. 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) = -194.637242460 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005504132 0.014497874 -0.003892009 2 6 -0.001560766 -0.003672721 -0.002507086 3 1 0.000335090 0.000551329 0.000330838 4 1 -0.000135841 0.000982833 0.001370835 5 1 -0.000163215 -0.000016164 0.000834167 6 6 0.001843448 -0.003672721 0.002307200 7 1 -0.000200220 0.000551329 -0.000426205 8 1 -0.000840865 -0.000016164 -0.000124175 9 1 -0.001337716 0.000982833 -0.000328873 10 6 -0.004283739 -0.007990562 0.003029061 11 6 0.001338866 0.002606253 -0.000946721 12 1 -0.000499174 -0.004804120 0.000352969 ------------------------------------------------------------------- Cartesian Forces: Max 0.014497874 RMS 0.003466449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006473705 RMS 0.001399364 Search for a local minimum. Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.27D-03 DEPred=-7.97D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6247D-01 Trust test= 1.04D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.04493 0.04717 0.04719 Eigenvalues --- 0.04999 0.05363 0.05372 0.05677 0.05683 Eigenvalues --- 0.08653 0.15786 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16151 0.16611 0.23482 0.26872 Eigenvalues --- 0.28519 0.28540 0.34369 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35029 1.06212 RFO step: Lambda=-5.26947575D-04 EMin= 2.36823345D-03 Quartic linear search produced a step of 0.13396. Iteration 1 RMS(Cart)= 0.01008237 RMS(Int)= 0.00029293 Iteration 2 RMS(Cart)= 0.00025404 RMS(Int)= 0.00016604 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016604 ClnCor: largest displacement from symmetrization is 4.64D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92045 0.00007 0.00138 -0.00084 0.00048 2.92093 R2 2.92045 0.00007 0.00138 -0.00084 0.00048 2.92093 R3 2.80663 -0.00647 -0.01387 -0.01455 -0.02843 2.77821 R4 2.08306 0.00363 0.00312 0.00928 0.01239 2.09545 R5 2.06859 0.00043 0.00118 0.00045 0.00163 2.07022 R6 2.06899 0.00135 0.00123 0.00339 0.00462 2.07362 R7 2.08578 0.00039 0.00348 -0.00154 0.00194 2.08772 R8 2.06859 0.00043 0.00118 0.00045 0.00163 2.07022 R9 2.08578 0.00039 0.00348 -0.00154 0.00194 2.08772 R10 2.06899 0.00135 0.00123 0.00339 0.00462 2.07362 R11 2.36033 0.00307 0.01211 -0.00655 0.00556 2.36590 A1 1.92615 -0.00191 0.00208 -0.01375 -0.01214 1.91401 A2 1.93737 0.00115 0.00358 0.01335 0.01686 1.95423 A3 1.87462 -0.00054 -0.00482 -0.01854 -0.02391 1.85071 A4 1.93737 0.00115 0.00358 0.01337 0.01686 1.95423 A5 1.87462 -0.00054 -0.00482 -0.01854 -0.02391 1.85071 A6 1.91151 0.00060 0.00012 0.02236 0.02284 1.93436 A7 1.92338 -0.00018 0.00171 -0.00390 -0.00224 1.92114 A8 1.90714 0.00110 -0.00047 0.00755 0.00705 1.91419 A9 1.95659 0.00096 0.00616 0.00382 0.00990 1.96649 A10 1.88402 -0.00083 -0.00356 -0.00686 -0.01041 1.87361 A11 1.89506 -0.00029 -0.00209 0.00090 -0.00127 1.89379 A12 1.89605 -0.00085 -0.00195 -0.00198 -0.00401 1.89204 A13 1.92338 -0.00018 0.00171 -0.00390 -0.00224 1.92114 A14 1.95659 0.00096 0.00616 0.00382 0.00990 1.96649 A15 1.90714 0.00110 -0.00047 0.00756 0.00705 1.91419 A16 1.89506 -0.00029 -0.00209 0.00090 -0.00127 1.89379 A17 1.88402 -0.00083 -0.00356 -0.00686 -0.01041 1.87361 A18 1.89605 -0.00085 -0.00195 -0.00198 -0.00401 1.89204 A19 3.14058 -0.00004 -0.00014 -0.00075 -0.00062 3.13996 A20 3.15589 0.00035 0.00192 0.00700 0.00895 3.16484 D1 3.11811 -0.00076 -0.00315 -0.01320 -0.01618 3.10193 D2 -1.09765 -0.00121 -0.00676 -0.01931 -0.02597 -1.12362 D3 1.00528 -0.00091 -0.00562 -0.01422 -0.01969 0.98559 D4 -1.00954 0.00016 0.00504 0.00353 0.00868 -1.00086 D5 1.05789 -0.00028 0.00143 -0.00259 -0.00111 1.05678 D6 -3.12237 0.00001 0.00258 0.00251 0.00517 -3.11720 D7 1.07966 0.00122 0.00435 0.02700 0.03120 1.11087 D8 -3.13609 0.00077 0.00074 0.02089 0.02142 -3.11467 D9 -1.03316 0.00107 0.00188 0.02598 0.02769 -1.00547 D10 -3.11811 0.00076 0.00315 0.01324 0.01618 -3.10193 D11 -1.00528 0.00091 0.00562 0.01425 0.01969 -0.98559 D12 1.09765 0.00121 0.00676 0.01935 0.02597 1.12362 D13 1.00954 -0.00016 -0.00504 -0.00348 -0.00868 1.00086 D14 3.12237 -0.00001 -0.00258 -0.00246 -0.00517 3.11720 D15 -1.05789 0.00028 -0.00143 0.00263 0.00111 -1.05678 D16 -1.07966 -0.00122 -0.00435 -0.02696 -0.03120 -1.11087 D17 1.03316 -0.00107 -0.00188 -0.02595 -0.02769 1.00547 D18 3.13609 -0.00078 -0.00074 -0.02085 -0.02142 3.11467 Item Value Threshold Converged? Maximum Force 0.006474 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.036014 0.001800 NO RMS Displacement 0.010185 0.001200 NO Predicted change in Energy=-3.347631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005514 0.054774 -0.003899 2 6 0 0.009838 -0.006283 1.540577 3 1 0 1.039715 -0.004203 1.914075 4 1 0 -0.487395 0.883528 1.946886 5 1 0 -0.503595 -0.902448 1.932756 6 6 0 -1.449191 -0.006283 -0.522801 7 1 0 -1.458036 -0.004203 -1.618278 8 1 0 -1.990085 -0.902448 -0.169458 9 1 0 -1.998007 0.883528 -0.189442 10 6 0 0.720760 1.235458 -0.509655 11 6 0 1.314578 2.254538 -0.929547 12 1 0 0.493262 -0.879429 -0.348789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545689 0.000000 3 H 2.179834 1.095515 0.000000 4 H 2.176087 1.097311 1.766694 0.000000 5 H 2.219482 1.104776 1.785777 1.786105 0.000000 6 C 1.545689 2.527112 3.483249 2.795741 2.779752 7 H 2.179834 3.483249 4.326232 3.800080 3.785187 8 H 2.219482 2.779752 3.785187 3.150666 2.574675 9 H 2.176087 2.795741 3.800080 2.616457 3.150666 10 C 1.470164 2.500157 2.740978 2.760088 3.469158 11 C 2.722028 3.593769 3.641929 3.660689 4.633044 12 H 1.108865 2.136770 2.487003 3.056113 2.489920 6 7 8 9 10 6 C 0.000000 7 H 1.095515 0.000000 8 H 1.104776 1.785777 0.000000 9 H 1.097311 1.766694 1.786105 0.000000 10 C 2.500157 2.740978 3.469158 2.760088 0.000000 11 C 3.593769 3.641929 4.633044 3.660689 1.251980 12 H 2.136770 2.487003 2.489920 3.056113 2.133163 11 12 11 C 0.000000 12 H 3.291442 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431709 -0.243182 0.000000 2 6 0 -0.029581 -1.004623 1.263556 3 1 0 0.328603 -0.492130 2.163116 4 1 0 -1.125920 -1.016285 1.308228 5 1 0 0.331632 -2.048409 1.287338 6 6 0 -0.029581 -1.004623 -1.263556 7 1 0 0.328603 -0.492130 -2.163116 8 1 0 0.331632 -2.048409 -1.287338 9 1 0 -1.125920 -1.016285 -1.308228 10 6 0 -0.029581 1.152739 0.000000 11 6 0 -0.444319 2.334029 0.000000 12 1 0 1.539481 -0.292401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0284535 3.9927780 2.9262847 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5950244390 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.02D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998092 0.000000 0.000000 -0.061745 Ang= -7.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=12111087. 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) = -194.637625582 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633391 0.000624449 -0.000447875 2 6 -0.000290114 -0.000262473 0.000749155 3 1 0.000180742 0.000083006 0.000233857 4 1 -0.000102345 0.000056486 0.000363540 5 1 0.000223814 0.000398268 -0.000536507 6 6 -0.000803015 -0.000262473 0.000023804 7 1 -0.000160235 0.000083006 -0.000248358 8 1 0.000580428 0.000398268 -0.000032179 9 1 -0.000376864 0.000056486 -0.000024688 10 6 0.000837451 0.001368112 -0.000592167 11 6 -0.000933496 -0.001516168 0.000660081 12 1 0.000210241 -0.001026966 -0.000148663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516168 RMS 0.000566277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899902 RMS 0.000423189 Search for a local minimum. Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-04 DEPred=-3.35D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1921D-01 Trust test= 1.14D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.04104 0.04713 0.04719 Eigenvalues --- 0.04921 0.05279 0.05287 0.05654 0.05732 Eigenvalues --- 0.08409 0.15409 0.16000 0.16000 0.16000 Eigenvalues --- 0.16098 0.16504 0.16656 0.23275 0.26325 Eigenvalues --- 0.28519 0.29184 0.33956 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34847 0.35286 1.10412 RFO step: Lambda=-3.37472110D-05 EMin= 2.35582547D-03 Quartic linear search produced a step of 0.04325. Iteration 1 RMS(Cart)= 0.00779449 RMS(Int)= 0.00003634 Iteration 2 RMS(Cart)= 0.00003690 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 ClnCor: largest displacement from symmetrization is 3.02D-05 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92093 0.00080 0.00002 0.00294 0.00296 2.92389 R2 2.92093 0.00080 0.00002 0.00294 0.00296 2.92389 R3 2.77821 -0.00019 -0.00123 -0.00095 -0.00218 2.77602 R4 2.09545 0.00100 0.00054 0.00294 0.00348 2.09893 R5 2.07022 0.00025 0.00007 0.00077 0.00084 2.07106 R6 2.07362 0.00023 0.00020 0.00067 0.00087 2.07448 R7 2.08772 -0.00062 0.00008 -0.00169 -0.00161 2.08611 R8 2.07022 0.00025 0.00007 0.00077 0.00084 2.07106 R9 2.08772 -0.00062 0.00008 -0.00169 -0.00161 2.08611 R10 2.07362 0.00023 0.00020 0.00067 0.00087 2.07448 R11 2.36590 -0.00190 0.00024 -0.00144 -0.00120 2.36469 A1 1.91401 -0.00024 -0.00053 -0.00125 -0.00180 1.91222 A2 1.95423 0.00009 0.00073 0.00063 0.00137 1.95560 A3 1.85071 -0.00001 -0.00103 -0.00108 -0.00214 1.84857 A4 1.95423 0.00009 0.00073 0.00063 0.00137 1.95560 A5 1.85071 -0.00001 -0.00103 -0.00108 -0.00214 1.84857 A6 1.93436 0.00007 0.00099 0.00195 0.00295 1.93731 A7 1.92114 0.00027 -0.00010 0.00210 0.00200 1.92314 A8 1.91419 0.00050 0.00031 0.00334 0.00364 1.91783 A9 1.96649 -0.00063 0.00043 -0.00444 -0.00401 1.96248 A10 1.87361 -0.00025 -0.00045 -0.00056 -0.00102 1.87260 A11 1.89379 0.00013 -0.00005 0.00020 0.00015 1.89394 A12 1.89204 0.00000 -0.00017 -0.00055 -0.00072 1.89132 A13 1.92114 0.00027 -0.00010 0.00210 0.00200 1.92314 A14 1.96649 -0.00063 0.00043 -0.00444 -0.00401 1.96248 A15 1.91419 0.00050 0.00031 0.00334 0.00364 1.91783 A16 1.89379 0.00013 -0.00005 0.00020 0.00015 1.89394 A17 1.87361 -0.00025 -0.00045 -0.00056 -0.00102 1.87260 A18 1.89204 0.00000 -0.00017 -0.00055 -0.00072 1.89132 A19 3.13996 -0.00001 -0.00003 -0.00020 -0.00024 3.13972 A20 3.16484 0.00008 0.00039 0.00165 0.00203 3.16687 D1 3.10193 -0.00009 -0.00070 0.01066 0.00997 3.11189 D2 -1.12362 0.00006 -0.00112 0.01325 0.01213 -1.11148 D3 0.98559 -0.00001 -0.00085 0.01194 0.01109 0.99668 D4 -1.00086 -0.00009 0.00038 0.01101 0.01138 -0.98948 D5 1.05678 0.00006 -0.00005 0.01360 0.01355 1.07033 D6 -3.11720 -0.00001 0.00022 0.01228 0.01251 -3.10469 D7 1.11087 0.00004 0.00135 0.01307 0.01441 1.12528 D8 -3.11467 0.00019 0.00093 0.01566 0.01658 -3.09810 D9 -1.00547 0.00012 0.00120 0.01434 0.01553 -0.98994 D10 -3.10193 0.00009 0.00070 -0.01065 -0.00997 -3.11189 D11 -0.98559 0.00001 0.00085 -0.01192 -0.01109 -0.99668 D12 1.12362 -0.00006 0.00112 -0.01324 -0.01213 1.11148 D13 1.00086 0.00009 -0.00038 -0.01099 -0.01138 0.98948 D14 3.11720 0.00001 -0.00022 -0.01227 -0.01251 3.10469 D15 -1.05678 -0.00006 0.00005 -0.01358 -0.01355 -1.07033 D16 -1.11087 -0.00004 -0.00135 -0.01306 -0.01441 -1.12528 D17 1.00547 -0.00012 -0.00120 -0.01433 -0.01553 0.98994 D18 3.11467 -0.00019 -0.00093 -0.01565 -0.01658 3.09810 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.020915 0.001800 NO RMS Displacement 0.007796 0.001200 NO Predicted change in Energy=-1.782595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006853 0.055368 -0.004846 2 6 0 0.009697 -0.004094 1.541266 3 1 0 1.038706 0.006865 1.918291 4 1 0 -0.496947 0.879919 1.949839 5 1 0 -0.496224 -0.905284 1.929270 6 6 0 -1.449887 -0.004094 -0.522898 7 1 0 -1.462347 0.006865 -1.618731 8 1 0 -1.984342 -0.905284 -0.175245 9 1 0 -2.003975 0.879919 -0.181420 10 6 0 0.725148 1.231831 -0.512757 11 6 0 1.320397 2.248874 -0.933662 12 1 0 0.490274 -0.884378 -0.346676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547257 0.000000 3 H 2.183009 1.095959 0.000000 4 H 2.180480 1.097770 1.766762 0.000000 5 H 2.217373 1.103924 1.785538 1.785321 0.000000 6 C 1.547257 2.528074 3.486060 2.793564 2.781141 7 H 2.183009 3.486060 4.331950 3.798541 3.788631 8 H 2.217373 2.781141 3.788631 3.148853 2.577495 9 H 2.180480 2.793564 3.798541 2.610249 3.148853 10 C 1.469009 2.501677 2.740229 2.771595 3.467349 11 C 2.720214 3.594310 3.638624 3.673058 4.630897 12 H 1.110704 2.137797 2.495028 3.059629 2.480635 6 7 8 9 10 6 C 0.000000 7 H 1.095959 0.000000 8 H 1.103924 1.785538 0.000000 9 H 1.097770 1.766762 1.785321 0.000000 10 C 2.501677 2.740229 3.467349 2.771595 0.000000 11 C 3.594310 3.638624 4.630897 3.673058 1.251343 12 H 2.137797 2.495028 2.480635 3.059629 2.135670 11 12 11 C 0.000000 12 H 3.294073 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431581 -0.240985 0.000000 2 6 0 -0.029372 -1.005012 1.264037 3 1 0 0.318024 -0.488340 2.165975 4 1 0 -1.126053 -1.031503 1.305124 5 1 0 0.344786 -2.043300 1.288747 6 6 0 -0.029372 -1.005012 -1.264037 7 1 0 0.318024 -0.488340 -2.165975 8 1 0 0.344786 -2.043300 -1.288747 9 1 0 -1.126053 -1.031503 -1.305124 10 6 0 -0.029372 1.153830 0.000000 11 6 0 -0.445890 2.333818 0.000000 12 1 0 1.541042 -0.293543 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0207223 3.9908938 2.9247726 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5503597873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.01D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000774 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=12111087. 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) = -194.637643992 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160419 -0.000078154 -0.000113433 2 6 -0.000110953 -0.000055749 0.000289153 3 1 -0.000033741 -0.000021505 -0.000106466 4 1 0.000008126 -0.000034691 -0.000032291 5 1 -0.000003748 0.000070020 -0.000130995 6 6 -0.000309600 -0.000055749 0.000008223 7 1 0.000089130 -0.000021505 0.000067300 8 1 0.000122254 0.000070020 0.000047198 9 1 0.000033153 -0.000034691 0.000003102 10 6 0.000496187 0.000891956 -0.000350857 11 6 -0.000413116 -0.000683416 0.000292117 12 1 -0.000038110 -0.000046534 0.000026948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891956 RMS 0.000247751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852027 RMS 0.000144271 Search for a local minimum. Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-05 DEPred=-1.78D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 8.4853D-01 1.7151D-01 Trust test= 1.03D+00 RLast= 5.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00281 0.03812 0.04710 0.04718 Eigenvalues --- 0.04850 0.05296 0.05305 0.05628 0.05651 Eigenvalues --- 0.08381 0.15215 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16551 0.16647 0.22671 0.27591 Eigenvalues --- 0.28519 0.28913 0.33974 0.34693 0.34813 Eigenvalues --- 0.34813 0.34813 0.34835 0.35056 1.03599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45160159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01236 -0.01236 Iteration 1 RMS(Cart)= 0.00301244 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 6.45D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92389 0.00002 0.00004 0.00033 0.00036 2.92425 R2 2.92389 0.00002 0.00004 0.00033 0.00036 2.92425 R3 2.77602 0.00022 -0.00003 0.00057 0.00055 2.77657 R4 2.09893 0.00002 0.00004 0.00030 0.00034 2.09927 R5 2.07106 -0.00007 0.00001 -0.00013 -0.00012 2.07095 R6 2.07448 -0.00004 0.00001 -0.00006 -0.00005 2.07444 R7 2.08611 -0.00010 -0.00002 -0.00039 -0.00041 2.08571 R8 2.07106 -0.00007 0.00001 -0.00013 -0.00012 2.07095 R9 2.08611 -0.00010 -0.00002 -0.00039 -0.00041 2.08571 R10 2.07448 -0.00004 0.00001 -0.00006 -0.00005 2.07444 R11 2.36469 -0.00085 -0.00001 -0.00082 -0.00084 2.36386 A1 1.91222 -0.00027 -0.00002 -0.00138 -0.00141 1.91081 A2 1.95560 0.00010 0.00002 0.00075 0.00076 1.95636 A3 1.84857 0.00003 -0.00003 -0.00063 -0.00065 1.84792 A4 1.95560 0.00010 0.00002 0.00075 0.00076 1.95636 A5 1.84857 0.00003 -0.00003 -0.00063 -0.00065 1.84792 A6 1.93731 -0.00001 0.00004 0.00098 0.00101 1.93832 A7 1.92314 -0.00009 0.00002 -0.00034 -0.00032 1.92283 A8 1.91783 0.00002 0.00005 0.00039 0.00044 1.91827 A9 1.96248 -0.00013 -0.00005 -0.00114 -0.00119 1.96129 A10 1.87260 0.00006 -0.00001 0.00047 0.00045 1.87305 A11 1.89394 0.00011 0.00000 0.00055 0.00055 1.89449 A12 1.89132 0.00005 -0.00001 0.00016 0.00015 1.89147 A13 1.92314 -0.00009 0.00002 -0.00034 -0.00032 1.92283 A14 1.96248 -0.00013 -0.00005 -0.00114 -0.00119 1.96129 A15 1.91783 0.00002 0.00005 0.00039 0.00044 1.91827 A16 1.89394 0.00011 0.00000 0.00055 0.00055 1.89449 A17 1.87260 0.00006 -0.00001 0.00047 0.00045 1.87305 A18 1.89132 0.00005 -0.00001 0.00016 0.00015 1.89147 A19 3.13972 0.00000 0.00000 -0.00004 0.00000 3.13972 A20 3.16687 0.00000 0.00003 0.00028 0.00031 3.16718 D1 3.11189 -0.00006 0.00012 -0.00535 -0.00523 3.10666 D2 -1.11148 -0.00003 0.00015 -0.00475 -0.00460 -1.11608 D3 0.99668 -0.00004 0.00014 -0.00504 -0.00490 0.99178 D4 -0.98948 -0.00005 0.00014 -0.00488 -0.00474 -0.99422 D5 1.07033 -0.00002 0.00017 -0.00428 -0.00411 1.06622 D6 -3.10469 -0.00003 0.00015 -0.00457 -0.00441 -3.10910 D7 1.12528 0.00002 0.00018 -0.00366 -0.00348 1.12180 D8 -3.09810 0.00005 0.00020 -0.00305 -0.00285 -3.10094 D9 -0.98994 0.00004 0.00019 -0.00334 -0.00315 -0.99309 D10 -3.11189 0.00006 -0.00012 0.00536 0.00523 -3.10666 D11 -0.99668 0.00004 -0.00014 0.00504 0.00490 -0.99178 D12 1.11148 0.00003 -0.00015 0.00475 0.00460 1.11608 D13 0.98948 0.00005 -0.00014 0.00488 0.00474 0.99422 D14 3.10469 0.00003 -0.00015 0.00457 0.00441 3.10910 D15 -1.07033 0.00002 -0.00017 0.00428 0.00411 -1.06622 D16 -1.12528 -0.00002 -0.00018 0.00366 0.00348 -1.12180 D17 0.98994 -0.00004 -0.00019 0.00334 0.00315 0.99309 D18 3.09810 -0.00005 -0.00020 0.00305 0.00285 3.10094 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.008975 0.001800 NO RMS Displacement 0.003011 0.001200 NO Predicted change in Energy=-1.729407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007540 0.056487 -0.005332 2 6 0 0.009373 -0.004380 1.540915 3 1 0 1.038289 0.002116 1.918116 4 1 0 -0.494392 0.880798 1.950456 5 1 0 -0.500227 -0.904253 1.926544 6 6 0 -1.449665 -0.004380 -0.522475 7 1 0 -1.462320 0.002116 -1.618281 8 1 0 -1.983106 -0.904253 -0.170563 9 1 0 -2.003705 0.880798 -0.184035 10 6 0 0.725261 1.233837 -0.512837 11 6 0 1.319498 2.251224 -0.933026 12 1 0 0.490832 -0.883569 -0.347070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547446 0.000000 3 H 2.182899 1.095898 0.000000 4 H 2.180947 1.097744 1.766986 0.000000 5 H 2.216527 1.103709 1.785667 1.785220 0.000000 6 C 1.547446 2.527127 3.485175 2.794902 2.776491 7 H 2.182899 3.485175 4.331183 3.800638 3.783241 8 H 2.216527 2.776491 3.783241 3.146649 2.568422 9 H 2.180947 2.794902 3.800638 2.614207 3.146649 10 C 1.469298 2.502714 2.743111 2.771282 3.467540 11 C 2.720059 3.595075 3.642331 3.671884 4.630936 12 H 1.110884 2.137585 2.493033 3.059785 2.480312 6 7 8 9 10 6 C 0.000000 7 H 1.095898 0.000000 8 H 1.103709 1.785667 0.000000 9 H 1.097744 1.766986 1.785220 0.000000 10 C 2.502714 2.743111 3.467540 2.771282 0.000000 11 C 3.595075 3.642331 4.630936 3.671884 1.250900 12 H 2.137585 2.493033 2.480312 3.059785 2.136784 11 12 11 C 0.000000 12 H 3.294990 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431511 -0.240360 0.000000 2 6 0 -0.029432 -1.005557 1.263564 3 1 0 0.321942 -0.491871 2.165592 4 1 0 -1.126061 -1.029015 1.307103 5 1 0 0.341864 -2.044732 1.284211 6 6 0 -0.029432 -1.005557 -1.263564 7 1 0 0.321942 -0.491871 -2.165592 8 1 0 0.341864 -2.044732 -1.284211 9 1 0 -1.126061 -1.029015 -1.307103 10 6 0 -0.029432 1.154763 0.000000 11 6 0 -0.445979 2.334272 0.000000 12 1 0 1.541093 -0.294132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0261997 3.9882768 2.9241676 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5467352510 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.01D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000115 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12111087. 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) = -194.637645431 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020559 -0.000018734 -0.000014537 2 6 0.000008096 0.000036129 0.000084504 3 1 -0.000009972 0.000000155 -0.000011362 4 1 0.000008928 -0.000025758 -0.000055157 5 1 0.000011264 -0.000020123 -0.000018482 6 6 -0.000076972 0.000036129 -0.000035801 7 1 0.000007388 0.000000155 0.000013189 8 1 0.000021180 -0.000020123 -0.000004459 9 1 0.000054979 -0.000025758 0.000009969 10 6 0.000029899 0.000034295 -0.000021142 11 6 -0.000059858 -0.000093978 0.000042326 12 1 -0.000015489 0.000097610 0.000010953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097610 RMS 0.000038871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120863 RMS 0.000030482 Search for a local minimum. Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-06 DEPred=-1.73D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4827D-02 Trust test= 8.32D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00309 0.03978 0.04718 0.04721 Eigenvalues --- 0.04977 0.05304 0.05321 0.05619 0.05628 Eigenvalues --- 0.08363 0.14589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16179 0.16555 0.16636 0.22252 0.28085 Eigenvalues --- 0.28519 0.29052 0.34292 0.34740 0.34813 Eigenvalues --- 0.34813 0.34813 0.35004 0.35425 0.98394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.42709215D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91295 0.09338 -0.00633 Iteration 1 RMS(Cart)= 0.00070765 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.99D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00000 -0.00001 0.00001 0.00000 2.92425 R2 2.92425 0.00000 -0.00001 0.00001 0.00000 2.92425 R3 2.77657 -0.00007 -0.00006 -0.00009 -0.00016 2.77642 R4 2.09927 -0.00009 -0.00001 -0.00025 -0.00026 2.09900 R5 2.07095 -0.00001 0.00002 -0.00007 -0.00005 2.07089 R6 2.07444 -0.00004 0.00001 -0.00014 -0.00013 2.07431 R7 2.08571 0.00000 0.00003 -0.00003 0.00000 2.08571 R8 2.07095 -0.00001 0.00002 -0.00007 -0.00005 2.07089 R9 2.08571 0.00000 0.00003 -0.00003 0.00000 2.08571 R10 2.07444 -0.00004 0.00001 -0.00014 -0.00013 2.07431 R11 2.36386 -0.00012 0.00007 -0.00022 -0.00015 2.36371 A1 1.91081 0.00000 0.00011 -0.00011 0.00001 1.91082 A2 1.95636 0.00000 -0.00006 0.00007 0.00001 1.95637 A3 1.84792 0.00001 0.00004 0.00010 0.00014 1.84806 A4 1.95636 0.00000 -0.00006 0.00007 0.00001 1.95637 A5 1.84792 0.00001 0.00004 0.00010 0.00014 1.84806 A6 1.93832 -0.00002 -0.00007 -0.00023 -0.00030 1.93803 A7 1.92283 0.00000 0.00004 -0.00005 -0.00001 1.92282 A8 1.91827 -0.00006 -0.00002 -0.00033 -0.00034 1.91793 A9 1.96129 -0.00001 0.00008 -0.00019 -0.00012 1.96118 A10 1.87305 0.00003 -0.00005 0.00023 0.00018 1.87323 A11 1.89449 0.00001 -0.00005 0.00014 0.00009 1.89458 A12 1.89147 0.00004 -0.00002 0.00023 0.00021 1.89168 A13 1.92283 0.00000 0.00004 -0.00005 -0.00001 1.92282 A14 1.96129 -0.00001 0.00008 -0.00019 -0.00012 1.96118 A15 1.91827 -0.00006 -0.00002 -0.00033 -0.00034 1.91793 A16 1.89449 0.00001 -0.00005 0.00014 0.00009 1.89458 A17 1.87305 0.00003 -0.00005 0.00023 0.00018 1.87323 A18 1.89147 0.00004 -0.00002 0.00023 0.00021 1.89168 A19 3.13972 0.00000 0.00000 0.00002 0.00001 3.13973 A20 3.16718 -0.00001 -0.00001 -0.00019 -0.00020 3.16698 D1 3.10666 0.00001 0.00052 0.00057 0.00109 3.10775 D2 -1.11608 0.00001 0.00048 0.00062 0.00110 -1.11498 D3 0.99178 0.00001 0.00050 0.00056 0.00106 0.99283 D4 -0.99422 0.00001 0.00048 0.00063 0.00112 -0.99310 D5 1.06622 0.00001 0.00044 0.00068 0.00113 1.06735 D6 -3.10910 0.00001 0.00046 0.00062 0.00108 -3.10802 D7 1.12180 -0.00001 0.00039 0.00046 0.00085 1.12265 D8 -3.10094 -0.00001 0.00035 0.00051 0.00086 -3.10008 D9 -0.99309 -0.00001 0.00037 0.00045 0.00082 -0.99227 D10 -3.10666 -0.00001 -0.00052 -0.00057 -0.00109 -3.10775 D11 -0.99178 -0.00001 -0.00050 -0.00056 -0.00106 -0.99283 D12 1.11608 -0.00001 -0.00048 -0.00062 -0.00110 1.11498 D13 0.99422 -0.00001 -0.00048 -0.00063 -0.00112 0.99310 D14 3.10910 -0.00001 -0.00046 -0.00062 -0.00108 3.10802 D15 -1.06622 -0.00001 -0.00044 -0.00069 -0.00113 -1.06735 D16 -1.12180 0.00001 -0.00039 -0.00046 -0.00085 -1.12265 D17 0.99309 0.00001 -0.00037 -0.00045 -0.00082 0.99227 D18 3.10094 0.00001 -0.00035 -0.00051 -0.00086 3.10008 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-1.141153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007466 0.056388 -0.005279 2 6 0 0.009292 -0.004286 1.540974 3 1 0 1.038165 0.003193 1.918195 4 1 0 -0.495337 0.880550 1.950009 5 1 0 -0.499557 -0.904595 1.926575 6 6 0 -1.449747 -0.004286 -0.522418 7 1 0 -1.462437 0.003193 -1.618189 8 1 0 -1.982911 -0.904595 -0.171205 9 1 0 -2.003599 0.880550 -0.182995 10 6 0 0.725382 1.233456 -0.512923 11 6 0 1.319915 2.250484 -0.933321 12 1 0 0.490738 -0.883521 -0.347004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547444 0.000000 3 H 2.182871 1.095870 0.000000 4 H 2.180644 1.097677 1.767030 0.000000 5 H 2.216443 1.103708 1.785703 1.785304 0.000000 6 C 1.547444 2.527129 3.485162 2.794053 2.776866 7 H 2.182871 3.485162 4.331169 3.799616 3.783724 8 H 2.216443 2.776866 3.783724 3.146295 2.569245 9 H 2.180644 2.794053 3.799616 2.612387 3.146295 10 C 1.469216 2.502655 2.742575 2.771414 3.467404 11 C 2.719898 3.594976 3.641545 3.672255 4.630767 12 H 1.110746 2.137593 2.493404 3.059503 2.479977 6 7 8 9 10 6 C 0.000000 7 H 1.095870 0.000000 8 H 1.103708 1.785703 0.000000 9 H 1.097677 1.767030 1.785304 0.000000 10 C 2.502655 2.742575 3.467404 2.771414 0.000000 11 C 3.594976 3.641545 4.630767 3.672255 1.250820 12 H 2.137593 2.493404 2.479977 3.059503 2.136394 11 12 11 C 0.000000 12 H 3.294433 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431457 -0.240346 0.000000 2 6 0 -0.029462 -1.005553 1.263564 3 1 0 0.320953 -0.491257 2.165585 4 1 0 -1.126042 -1.029816 1.306193 5 1 0 0.342808 -2.044371 1.284623 6 6 0 -0.029462 -1.005553 -1.263564 7 1 0 0.320953 -0.491257 -2.165585 8 1 0 0.342808 -2.044371 -1.284623 9 1 0 -1.126042 -1.029816 -1.306193 10 6 0 -0.029462 1.154699 0.000000 11 6 0 -0.445797 2.334197 0.000000 12 1 0 1.540917 -0.293780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0267496 3.9886005 2.9243590 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5525395818 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.01D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12111087. 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) = -194.637645586 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024996 -0.000011511 -0.000017675 2 6 -0.000000806 0.000001518 0.000020909 3 1 -0.000002280 -0.000000786 -0.000003180 4 1 -0.000001147 -0.000002791 -0.000003598 5 1 0.000003741 -0.000005741 -0.000002082 6 6 -0.000019982 0.000001518 -0.000006209 7 1 0.000002238 -0.000000786 0.000003209 8 1 0.000003210 -0.000005741 -0.000002834 9 1 0.000003010 -0.000002791 0.000002281 10 6 -0.000016079 -0.000006221 0.000011370 11 6 0.000000932 0.000015823 -0.000000659 12 1 0.000002167 0.000017509 -0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024996 RMS 0.000009310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013880 RMS 0.000004606 Search for a local minimum. Step number 6 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-07 DEPred=-1.14D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.41D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00329 0.03969 0.04696 0.04718 Eigenvalues --- 0.05040 0.05305 0.05335 0.05630 0.05632 Eigenvalues --- 0.08364 0.14107 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16569 0.16636 0.21957 0.27976 Eigenvalues --- 0.28519 0.29265 0.33851 0.34598 0.34813 Eigenvalues --- 0.34813 0.34813 0.35039 0.35050 1.00379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.25845964D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04471 -0.04118 -0.00888 0.00535 Iteration 1 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.47D-06 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00001 -0.00001 0.00007 0.00005 2.92430 R2 2.92425 0.00001 -0.00001 0.00007 0.00005 2.92430 R3 2.77642 -0.00001 0.00001 -0.00003 -0.00002 2.77639 R4 2.09900 -0.00001 -0.00003 -0.00002 -0.00005 2.09896 R5 2.07089 0.00000 -0.00001 -0.00001 -0.00001 2.07088 R6 2.07431 0.00000 -0.00001 0.00000 -0.00001 2.07430 R7 2.08571 0.00000 0.00001 0.00000 0.00000 2.08571 R8 2.07089 0.00000 -0.00001 -0.00001 -0.00001 2.07088 R9 2.08571 0.00000 0.00001 0.00000 0.00000 2.08571 R10 2.07431 0.00000 -0.00001 0.00000 -0.00001 2.07430 R11 2.36371 0.00001 0.00000 0.00001 0.00001 2.36371 A1 1.91082 -0.00001 0.00000 -0.00004 -0.00003 1.91078 A2 1.95637 0.00000 0.00000 -0.00003 -0.00003 1.95634 A3 1.84806 0.00000 0.00002 0.00005 0.00007 1.84813 A4 1.95637 0.00000 0.00000 -0.00003 -0.00003 1.95634 A5 1.84806 0.00000 0.00002 0.00005 0.00007 1.84813 A6 1.93803 0.00000 -0.00003 0.00000 -0.00002 1.93800 A7 1.92282 0.00000 -0.00001 0.00000 -0.00001 1.92281 A8 1.91793 -0.00001 -0.00003 -0.00002 -0.00005 1.91788 A9 1.96118 0.00000 0.00001 -0.00001 0.00001 1.96118 A10 1.87323 0.00000 0.00002 0.00001 0.00002 1.87326 A11 1.89458 0.00000 0.00001 0.00000 0.00000 1.89458 A12 1.89168 0.00000 0.00001 0.00002 0.00003 1.89172 A13 1.92282 0.00000 -0.00001 0.00000 -0.00001 1.92281 A14 1.96118 0.00000 0.00001 -0.00001 0.00001 1.96118 A15 1.91793 -0.00001 -0.00003 -0.00002 -0.00005 1.91788 A16 1.89458 0.00000 0.00001 0.00000 0.00000 1.89458 A17 1.87323 0.00000 0.00002 0.00001 0.00002 1.87326 A18 1.89168 0.00000 0.00001 0.00002 0.00003 1.89172 A19 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 A20 3.16698 0.00000 -0.00002 -0.00008 -0.00010 3.16688 D1 3.10775 0.00000 -0.00002 -0.00002 -0.00004 3.10771 D2 -1.11498 0.00000 -0.00003 -0.00002 -0.00005 -1.11503 D3 0.99283 0.00000 -0.00003 -0.00001 -0.00004 0.99279 D4 -0.99310 0.00000 -0.00003 -0.00011 -0.00013 -0.99324 D5 1.06735 0.00000 -0.00004 -0.00011 -0.00014 1.06721 D6 -3.10802 0.00000 -0.00003 -0.00010 -0.00013 -3.10815 D7 1.12265 0.00000 -0.00005 -0.00009 -0.00014 1.12251 D8 -3.10008 0.00000 -0.00006 -0.00009 -0.00015 -3.10023 D9 -0.99227 0.00000 -0.00006 -0.00008 -0.00014 -0.99241 D10 -3.10775 0.00000 0.00002 0.00002 0.00004 -3.10771 D11 -0.99283 0.00000 0.00003 0.00001 0.00004 -0.99279 D12 1.11498 0.00000 0.00003 0.00002 0.00005 1.11503 D13 0.99310 0.00000 0.00003 0.00011 0.00013 0.99324 D14 3.10802 0.00000 0.00003 0.00010 0.00013 3.10815 D15 -1.06735 0.00000 0.00004 0.00011 0.00014 -1.06721 D16 -1.12265 0.00000 0.00005 0.00009 0.00014 -1.12251 D17 0.99227 0.00000 0.00006 0.00008 0.00014 0.99241 D18 3.10008 0.00000 0.00006 0.00009 0.00015 3.10023 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.261252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5474 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4692 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1107 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1037 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1037 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0977 -DE/DX = 0.0 ! ! R11 R(10,11) 1.2508 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4817 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0917 -DE/DX = 0.0 ! ! A3 A(2,1,12) 105.886 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.0917 -DE/DX = 0.0 ! ! A5 A(6,1,12) 105.886 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.0408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1694 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8892 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.3671 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.3284 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5514 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3855 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.1694 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.3671 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8892 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5514 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.3284 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3855 -DE/DX = 0.0 ! ! A19 L(1,10,11,3,-1) 179.8932 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-2) 181.4546 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.0611 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -63.8837 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.8851 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.9006 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.1547 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.0765 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 64.323 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) -177.6217 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -56.8529 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.0611 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.8851 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 63.8837 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 56.9006 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.0765 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.1547 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) -64.323 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 56.8529 -DE/DX = 0.0 ! ! D18 D(12,1,6,9) 177.6217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007466 0.056388 -0.005279 2 6 0 0.009292 -0.004286 1.540974 3 1 0 1.038165 0.003193 1.918195 4 1 0 -0.495337 0.880550 1.950009 5 1 0 -0.499557 -0.904595 1.926575 6 6 0 -1.449747 -0.004286 -0.522418 7 1 0 -1.462437 0.003193 -1.618189 8 1 0 -1.982911 -0.904595 -0.171205 9 1 0 -2.003599 0.880550 -0.182995 10 6 0 0.725382 1.233456 -0.512923 11 6 0 1.319915 2.250484 -0.933321 12 1 0 0.490738 -0.883521 -0.347004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547444 0.000000 3 H 2.182871 1.095870 0.000000 4 H 2.180644 1.097677 1.767030 0.000000 5 H 2.216443 1.103708 1.785703 1.785304 0.000000 6 C 1.547444 2.527129 3.485162 2.794053 2.776866 7 H 2.182871 3.485162 4.331169 3.799616 3.783724 8 H 2.216443 2.776866 3.783724 3.146295 2.569245 9 H 2.180644 2.794053 3.799616 2.612387 3.146295 10 C 1.469216 2.502655 2.742575 2.771414 3.467404 11 C 2.719898 3.594976 3.641545 3.672255 4.630767 12 H 1.110746 2.137593 2.493404 3.059503 2.479977 6 7 8 9 10 6 C 0.000000 7 H 1.095870 0.000000 8 H 1.103708 1.785703 0.000000 9 H 1.097677 1.767030 1.785304 0.000000 10 C 2.502655 2.742575 3.467404 2.771414 0.000000 11 C 3.594976 3.641545 4.630767 3.672255 1.250820 12 H 2.137593 2.493404 2.479977 3.059503 2.136394 11 12 11 C 0.000000 12 H 3.294433 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431457 -0.240346 0.000000 2 6 0 -0.029462 -1.005553 1.263564 3 1 0 0.320953 -0.491257 2.165585 4 1 0 -1.126042 -1.029816 1.306193 5 1 0 0.342808 -2.044371 1.284623 6 6 0 -0.029462 -1.005553 -1.263564 7 1 0 0.320953 -0.491257 -2.165585 8 1 0 0.342808 -2.044371 -1.284623 9 1 0 -1.126042 -1.029816 -1.306193 10 6 0 -0.029462 1.154699 0.000000 11 6 0 -0.445797 2.334197 0.000000 12 1 0 1.540917 -0.293780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0267496 3.9886005 2.9243590 ********************************************************************** 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.02685 -10.02098 -10.02097 -9.88641 -9.87323 Alpha occ. eigenvalues -- -0.62360 -0.52491 -0.46300 -0.39640 -0.30026 Alpha occ. eigenvalues -- -0.27848 -0.24713 -0.23010 -0.19516 -0.17786 Alpha occ. eigenvalues -- -0.17487 0.01740 0.01766 0.01868 Alpha virt. eigenvalues -- 0.23858 0.28326 0.29038 0.29583 0.31079 Alpha virt. eigenvalues -- 0.32203 0.33668 0.33991 0.35671 0.41615 Alpha virt. eigenvalues -- 0.44106 0.46773 0.63616 0.66046 0.68881 Alpha virt. eigenvalues -- 0.69716 0.74463 0.75237 0.79450 0.84127 Alpha virt. eigenvalues -- 0.84842 0.91490 0.91717 0.92458 0.93575 Alpha virt. eigenvalues -- 1.00803 1.02521 1.03559 1.03726 1.05637 Alpha virt. eigenvalues -- 1.06542 1.08795 1.10597 1.11968 1.13278 Alpha virt. eigenvalues -- 1.24828 1.46270 1.51756 1.52392 1.59619 Alpha virt. eigenvalues -- 1.61545 1.84786 1.85494 1.90325 1.91238 Alpha virt. eigenvalues -- 1.94859 1.97275 2.06961 2.13954 2.18120 Alpha virt. eigenvalues -- 2.21502 2.23054 2.25175 2.27101 2.36329 Alpha virt. eigenvalues -- 2.40775 2.42452 2.52512 2.53489 2.63485 Alpha virt. eigenvalues -- 2.77868 2.78004 3.00352 3.06892 3.47958 Alpha virt. eigenvalues -- 4.32100 4.35454 4.43243 4.55834 4.93373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321670 0.341825 -0.026898 -0.028469 -0.024484 0.341825 2 C 0.341825 5.233746 0.361136 0.352189 0.302072 -0.051506 3 H -0.026898 0.361136 0.606612 -0.032259 -0.035059 0.006655 4 H -0.028469 0.352189 -0.032259 0.614576 -0.033704 -0.009840 5 H -0.024484 0.302072 -0.035059 -0.033704 0.719290 -0.003358 6 C 0.341825 -0.051506 0.006655 -0.009840 -0.003358 5.233746 7 H -0.026898 0.006655 -0.000223 -0.000111 -0.000293 0.361136 8 H -0.024484 -0.003358 -0.000293 0.000266 0.003328 0.302072 9 H -0.028469 -0.009840 -0.000111 0.007154 0.000266 0.352189 10 C 0.198014 -0.058233 0.003237 0.003786 0.004872 -0.058233 11 C -0.241666 -0.000627 0.001271 0.001347 -0.000096 -0.000627 12 H 0.335710 -0.068053 -0.004590 0.007885 0.000129 -0.068053 7 8 9 10 11 12 1 C -0.026898 -0.024484 -0.028469 0.198014 -0.241666 0.335710 2 C 0.006655 -0.003358 -0.009840 -0.058233 -0.000627 -0.068053 3 H -0.000223 -0.000293 -0.000111 0.003237 0.001271 -0.004590 4 H -0.000111 0.000266 0.007154 0.003786 0.001347 0.007885 5 H -0.000293 0.003328 0.000266 0.004872 -0.000096 0.000129 6 C 0.361136 0.302072 0.352189 -0.058233 -0.000627 -0.068053 7 H 0.606612 -0.035059 -0.032259 0.003237 0.001271 -0.004590 8 H -0.035059 0.719290 -0.033704 0.004872 -0.000096 0.000129 9 H -0.032259 -0.033704 0.614576 0.003786 0.001347 0.007885 10 C 0.003237 0.004872 0.003786 4.984588 1.055792 -0.032037 11 C 0.001271 -0.000096 0.001347 1.055792 5.795784 0.001925 12 H -0.004590 0.000129 0.007885 -0.032037 0.001925 0.754147 Mulliken charges: 1 1 C -0.137677 2 C -0.406006 3 H 0.120522 4 H 0.117181 5 H 0.067038 6 C -0.406006 7 H 0.120522 8 H 0.067038 9 H 0.117181 10 C -0.113682 11 C -0.615625 12 H 0.069515 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068162 2 C -0.101265 6 C -0.101265 10 C -0.113682 11 C -0.615625 Electronic spatial extent (au): = 481.9345 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6818 Y= -8.6486 Z= 0.0000 Tot= 8.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8924 YY= -61.3275 ZZ= -36.3457 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6294 YY= -16.8056 ZZ= 8.1762 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5521 YYY= -75.6611 ZZZ= 0.0000 XYY= 13.9225 XXY= -8.2593 XXZ= 0.0000 XZZ= 1.5206 YZZ= -1.8516 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7902 YYYY= -630.7423 ZZZZ= -223.9765 XXXY= 27.5769 XXXZ= 0.0000 YYYX= 60.9290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.3643 XXZZ= -50.0586 YYZZ= -118.6893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.4005 N-N= 1.495525395818D+02 E-N=-7.570935175784D+02 KE= 1.928887597654D+02 Symmetry A' KE= 1.497339171328D+02 Symmetry A" KE= 4.315484263261D+01 B after Tr= -0.009621 -0.009081 0.006803 Rot= 0.999999 -0.000744 0.000000 -0.001052 Ang= -0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,2,A9,1,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.54744399 B2=1.09587014 B3=1.09767668 B4=1.10370825 B5=1.54744399 B6=1.09587014 B7=1.10370825 B8=1.09767668 B9=1.46921619 B10=1.25081967 B11=1.11074557 A1=110.16936052 A2=109.88919792 A3=112.36706679 A4=109.48170275 A5=110.16936052 A6=112.36706679 A7=109.88919792 A8=112.09168773 A9=144.48515853 A10=105.88604641 D1=118.05525527 D2=-121.17591502 D3=178.06105106 D4=-178.06105106 D5=-56.88513603 D6=63.88369367 D7=-56.90057098 D8=178.24251428 D9=64.32304307 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H7(1-)\BESSELMAN\22-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H7(-1) isopropyl acetylide\\-1,1\C,0.0063134003,0.0562801823,-0.004464248\C,0.00813927 59,-0.0043933104,1.5417887339\H,1.0370121418,0.0030851025,1.9190102368 \H,-0.4964891363,0.8804422823,1.9508244571\H,-0.5007091658,-0.90470271 4,1.9273897404\C,-1.4508992663,-0.0043933102,-0.5216033611\H,-1.463589 4877,0.0030851029,-1.6173745026\H,-1.9840635291,-0.9047027138,-0.17039 01185\H,-2.0047513152,0.8804422825,-0.1821803725\C,0.7242298512,1.2333 486399,-0.5121078386\C,1.3187626244,2.2503766781,-0.9325059939\H,0.489 5852355,-0.8836284371,-0.3461890399\\Version=EM64L-G09RevD.01\State=1- A'\HF=-194.6376456\RMSD=9.936e-10\RMSF=9.310e-06\Dipole=-1.9674428,-2. 4918579,1.3911922\Quadrupole=0.1726681,-3.2983989,3.1257308,-8.2973929 ,4.1762613,5.8671428\PG=CS [SG(C3H1),X(C2H6)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 16 minutes 10.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:24:41 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-13362/379143/Gau-22857.chk" ---------------------------- C5H7(-1) isopropyl acetylide ---------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0074659549,0.0563878887,-0.0052792273 C,0,0.0092918305,-0.004285604,1.5409737546 H,0,1.0381646963,0.003192809,1.9181952575 H,0,-0.4953365817,0.8805499887,1.9500094778 H,0,-0.4995566113,-0.9045950076,1.9265747611 C,0,-1.4497467117,-0.0042856038,-0.5224183404 H,0,-1.4624369331,0.0031928094,-1.6181894819 H,0,-1.9829109745,-0.9045950073,-0.1712050978 H,0,-2.0035987606,0.880549989,-0.1829953517 C,0,0.7253824058,1.2334563464,-0.5129228178 C,0,1.3199151789,2.2504843846,-0.9333209731 H,0,0.4907377901,-0.8835207307,-0.3470040192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5474 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4692 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1037 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1037 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.2508 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4817 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.0917 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 105.886 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 112.0917 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 105.886 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 111.0408 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1694 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.8892 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.3671 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.3284 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5514 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3855 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.1694 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 112.3671 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.8892 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5514 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.3284 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.3855 calculate D2E/DX2 analytically ! ! A19 L(1,10,11,3,-1) 179.8932 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-2) 181.4546 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.0611 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -63.8837 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 56.8851 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -56.9006 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 61.1547 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -178.0765 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 64.323 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) -177.6217 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -56.8529 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -178.0611 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -56.8851 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 63.8837 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 56.9006 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 178.0765 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -61.1547 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,7) -64.323 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,8) 56.8529 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,9) 177.6217 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 0.007466 0.056388 -0.005279 2 6 0 0.009292 -0.004286 1.540974 3 1 0 1.038165 0.003193 1.918195 4 1 0 -0.495337 0.880550 1.950009 5 1 0 -0.499557 -0.904595 1.926575 6 6 0 -1.449747 -0.004286 -0.522418 7 1 0 -1.462437 0.003193 -1.618189 8 1 0 -1.982911 -0.904595 -0.171205 9 1 0 -2.003599 0.880550 -0.182995 10 6 0 0.725382 1.233456 -0.512923 11 6 0 1.319915 2.250484 -0.933321 12 1 0 0.490738 -0.883521 -0.347004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547444 0.000000 3 H 2.182871 1.095870 0.000000 4 H 2.180644 1.097677 1.767030 0.000000 5 H 2.216443 1.103708 1.785703 1.785304 0.000000 6 C 1.547444 2.527129 3.485162 2.794053 2.776866 7 H 2.182871 3.485162 4.331169 3.799616 3.783724 8 H 2.216443 2.776866 3.783724 3.146295 2.569245 9 H 2.180644 2.794053 3.799616 2.612387 3.146295 10 C 1.469216 2.502655 2.742575 2.771414 3.467404 11 C 2.719898 3.594976 3.641545 3.672255 4.630767 12 H 1.110746 2.137593 2.493404 3.059503 2.479977 6 7 8 9 10 6 C 0.000000 7 H 1.095870 0.000000 8 H 1.103708 1.785703 0.000000 9 H 1.097677 1.767030 1.785304 0.000000 10 C 2.502655 2.742575 3.467404 2.771414 0.000000 11 C 3.594976 3.641545 4.630767 3.672255 1.250820 12 H 2.137593 2.493404 2.479977 3.059503 2.136394 11 12 11 C 0.000000 12 H 3.294433 0.000000 Stoichiometry C5H7(1-) Framework group CS[SG(C3H),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431457 -0.240346 0.000000 2 6 0 -0.029462 -1.005553 1.263564 3 1 0 0.320953 -0.491257 2.165585 4 1 0 -1.126042 -1.029816 1.306193 5 1 0 0.342808 -2.044371 1.284623 6 6 0 -0.029462 -1.005553 -1.263564 7 1 0 0.320953 -0.491257 -2.165585 8 1 0 0.342808 -2.044371 -1.284623 9 1 0 -1.126042 -1.029816 -1.306193 10 6 0 -0.029462 1.154699 0.000000 11 6 0 -0.445797 2.334197 0.000000 12 1 0 1.540917 -0.293780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0267496 3.9886005 2.9243590 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 56 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.5525395818 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 89 RedAO= T EigKep= 2.01D-03 NBF= 56 33 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 56 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/379143/Gau-22857.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=12111087. 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) = -194.637645586 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 89 NOA= 19 NOB= 19 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.11378962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=12070728. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.93D-15 3.70D-09 XBig12= 7.49D+01 4.17D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.93D-15 3.70D-09 XBig12= 7.89D+00 7.71D-01. 27 vectors produced by pass 2 Test12= 4.93D-15 3.70D-09 XBig12= 7.43D-02 6.32D-02. 27 vectors produced by pass 3 Test12= 4.93D-15 3.70D-09 XBig12= 3.73D-04 4.72D-03. 27 vectors produced by pass 4 Test12= 4.93D-15 3.70D-09 XBig12= 7.84D-07 1.26D-04. 19 vectors produced by pass 5 Test12= 4.93D-15 3.70D-09 XBig12= 7.94D-10 5.19D-06. 3 vectors produced by pass 6 Test12= 4.93D-15 3.70D-09 XBig12= 6.92D-13 1.43D-07. 1 vectors produced by pass 7 Test12= 4.93D-15 3.70D-09 XBig12= 5.71D-16 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 55.18 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") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.02685 -10.02098 -10.02097 -9.88641 -9.87323 Alpha occ. eigenvalues -- -0.62360 -0.52491 -0.46300 -0.39640 -0.30026 Alpha occ. eigenvalues -- -0.27848 -0.24713 -0.23010 -0.19516 -0.17786 Alpha occ. eigenvalues -- -0.17487 0.01740 0.01766 0.01868 Alpha virt. eigenvalues -- 0.23858 0.28326 0.29038 0.29583 0.31079 Alpha virt. eigenvalues -- 0.32203 0.33668 0.33991 0.35671 0.41615 Alpha virt. eigenvalues -- 0.44106 0.46773 0.63616 0.66046 0.68881 Alpha virt. eigenvalues -- 0.69716 0.74463 0.75237 0.79450 0.84127 Alpha virt. eigenvalues -- 0.84842 0.91490 0.91717 0.92458 0.93575 Alpha virt. eigenvalues -- 1.00803 1.02521 1.03559 1.03726 1.05637 Alpha virt. eigenvalues -- 1.06542 1.08795 1.10597 1.11968 1.13278 Alpha virt. eigenvalues -- 1.24828 1.46270 1.51756 1.52392 1.59619 Alpha virt. eigenvalues -- 1.61545 1.84786 1.85494 1.90325 1.91238 Alpha virt. eigenvalues -- 1.94859 1.97275 2.06961 2.13954 2.18120 Alpha virt. eigenvalues -- 2.21502 2.23054 2.25175 2.27101 2.36329 Alpha virt. eigenvalues -- 2.40775 2.42452 2.52512 2.53489 2.63485 Alpha virt. eigenvalues -- 2.77868 2.78004 3.00352 3.06892 3.47958 Alpha virt. eigenvalues -- 4.32100 4.35454 4.43243 4.55834 4.93373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321670 0.341825 -0.026898 -0.028469 -0.024484 0.341825 2 C 0.341825 5.233746 0.361136 0.352189 0.302072 -0.051506 3 H -0.026898 0.361136 0.606612 -0.032259 -0.035059 0.006655 4 H -0.028469 0.352189 -0.032259 0.614576 -0.033704 -0.009840 5 H -0.024484 0.302072 -0.035059 -0.033704 0.719290 -0.003358 6 C 0.341825 -0.051506 0.006655 -0.009840 -0.003358 5.233746 7 H -0.026898 0.006655 -0.000223 -0.000111 -0.000293 0.361136 8 H -0.024484 -0.003358 -0.000293 0.000266 0.003328 0.302072 9 H -0.028469 -0.009840 -0.000111 0.007154 0.000266 0.352189 10 C 0.198014 -0.058233 0.003237 0.003786 0.004872 -0.058233 11 C -0.241666 -0.000627 0.001271 0.001347 -0.000096 -0.000627 12 H 0.335710 -0.068053 -0.004590 0.007885 0.000129 -0.068053 7 8 9 10 11 12 1 C -0.026898 -0.024484 -0.028469 0.198014 -0.241666 0.335710 2 C 0.006655 -0.003358 -0.009840 -0.058233 -0.000627 -0.068053 3 H -0.000223 -0.000293 -0.000111 0.003237 0.001271 -0.004590 4 H -0.000111 0.000266 0.007154 0.003786 0.001347 0.007885 5 H -0.000293 0.003328 0.000266 0.004872 -0.000096 0.000129 6 C 0.361136 0.302072 0.352189 -0.058233 -0.000627 -0.068053 7 H 0.606612 -0.035059 -0.032259 0.003237 0.001271 -0.004590 8 H -0.035059 0.719290 -0.033704 0.004872 -0.000096 0.000129 9 H -0.032259 -0.033704 0.614576 0.003786 0.001347 0.007885 10 C 0.003237 0.004872 0.003786 4.984588 1.055792 -0.032037 11 C 0.001271 -0.000096 0.001347 1.055792 5.795784 0.001925 12 H -0.004590 0.000129 0.007885 -0.032037 0.001925 0.754147 Mulliken charges: 1 1 C -0.137677 2 C -0.406006 3 H 0.120522 4 H 0.117181 5 H 0.067038 6 C -0.406006 7 H 0.120522 8 H 0.067038 9 H 0.117181 10 C -0.113682 11 C -0.615625 12 H 0.069515 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068162 2 C -0.101265 6 C -0.101265 10 C -0.113682 11 C -0.615625 APT charges: 1 1 C 0.477807 2 C 0.099834 3 H -0.049585 4 H -0.043900 5 H -0.126785 6 C 0.099834 7 H -0.049585 8 H -0.126785 9 H -0.043900 10 C -0.618378 11 C -0.435348 12 H -0.183209 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.294598 2 C -0.120436 6 C -0.120436 10 C -0.618378 11 C -0.435348 Electronic spatial extent (au): = 481.9345 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6818 Y= -8.6486 Z= 0.0000 Tot= 8.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8924 YY= -61.3275 ZZ= -36.3457 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6294 YY= -16.8056 ZZ= 8.1762 XY= 5.0213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5521 YYY= -75.6611 ZZZ= 0.0000 XYY= 13.9225 XXY= -8.2593 XXZ= 0.0000 XZZ= 1.5206 YZZ= -1.8516 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.7902 YYYY= -630.7423 ZZZZ= -223.9765 XXXY= 27.5769 XXXZ= 0.0000 YYYX= 60.9290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.3643 XXZZ= -50.0586 YYZZ= -118.6893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.4005 N-N= 1.495525395818D+02 E-N=-7.570935176970D+02 KE= 1.928887597970D+02 Symmetry A' KE= 1.497339171620D+02 Symmetry A" KE= 4.315484263498D+01 Exact polarizability: 43.795 -8.464 74.956 0.000 0.000 46.775 Approx polarizability: 65.158 -18.558 116.764 0.000 0.000 59.512 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0846 -0.0011 -0.0010 -0.0009 7.5387 13.3848 Low frequencies --- 178.5460 215.6468 248.6972 Diagonal vibrational polarizability: 2.4571087 6.9858296 11.0184441 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 -- 178.5453 215.6468 248.6969 Red. masses -- 4.4420 2.5885 1.0257 Frc consts -- 0.0834 0.0709 0.0374 IR Inten -- 11.6831 7.6801 0.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.11 -0.04 0.00 0.00 0.00 0.00 2 6 -0.06 0.22 -0.03 -0.04 0.08 0.01 0.02 -0.01 0.00 3 1 -0.09 0.39 -0.12 0.18 -0.05 0.00 -0.30 0.21 0.00 4 1 -0.06 0.27 -0.08 -0.04 0.46 0.07 0.02 -0.39 -0.18 5 1 -0.10 0.21 0.18 -0.39 -0.05 -0.02 0.37 0.12 0.17 6 6 0.06 -0.22 -0.03 -0.04 0.08 -0.01 -0.02 0.01 0.00 7 1 0.09 -0.39 -0.12 0.18 -0.05 0.00 0.30 -0.21 0.00 8 1 0.10 -0.21 0.18 -0.39 -0.05 0.02 -0.37 -0.12 0.17 9 1 0.06 -0.27 -0.08 -0.04 0.46 -0.07 -0.02 0.39 -0.18 10 6 0.00 0.00 -0.18 0.21 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.40 -0.21 -0.16 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.10 0.10 -0.20 0.00 0.00 0.00 -0.01 4 5 6 A' A' A" Frequencies -- 289.1085 352.5569 506.1816 Red. masses -- 1.2534 2.3483 4.8824 Frc consts -- 0.0617 0.1720 0.7371 IR Inten -- 1.3898 2.5969 3.9947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.07 -0.10 0.00 0.00 0.00 0.12 2 6 0.04 -0.03 0.01 0.03 0.10 0.16 -0.01 -0.14 0.11 3 1 0.40 -0.26 0.00 0.14 0.35 -0.03 0.03 -0.35 0.22 4 1 0.05 0.26 0.27 0.03 0.12 0.31 0.00 -0.25 0.17 5 1 -0.22 -0.13 -0.23 0.05 0.11 0.40 0.07 -0.12 -0.15 6 6 0.04 -0.03 -0.01 0.03 0.10 -0.16 0.01 0.14 0.11 7 1 0.40 -0.26 0.00 0.14 0.35 0.03 -0.03 0.35 0.22 8 1 -0.22 -0.13 0.23 0.05 0.11 -0.40 -0.07 0.12 -0.15 9 1 0.05 0.26 -0.27 0.03 0.12 -0.31 0.00 0.25 0.17 10 6 -0.10 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.51 11 6 0.03 0.05 0.00 0.07 -0.07 0.00 0.00 0.00 0.12 12 1 -0.04 0.08 0.00 -0.06 -0.06 0.00 0.00 0.00 0.22 7 8 9 A' A' A" Frequencies -- 514.4542 765.8080 917.1649 Red. masses -- 3.0666 2.8726 1.3219 Frc consts -- 0.4782 0.9926 0.6552 IR Inten -- 5.1080 2.2366 0.1035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 0.00 0.20 -0.04 0.00 0.00 0.00 0.09 2 6 0.01 -0.08 0.11 -0.01 -0.11 0.16 0.07 0.08 0.00 3 1 0.17 -0.03 0.02 -0.20 -0.09 0.22 -0.23 -0.25 0.30 4 1 0.02 -0.32 0.42 -0.02 0.13 -0.14 0.05 0.09 -0.41 5 1 0.23 0.00 0.01 -0.26 -0.20 0.39 -0.05 0.03 -0.27 6 6 0.01 -0.08 -0.11 -0.01 -0.11 -0.16 -0.07 -0.08 0.00 7 1 0.17 -0.03 -0.02 -0.20 -0.09 -0.22 0.23 0.25 0.30 8 1 0.23 0.00 -0.01 -0.26 -0.20 -0.39 0.05 -0.03 -0.27 9 1 0.02 -0.32 -0.42 -0.02 0.13 0.14 -0.05 -0.09 -0.41 10 6 0.24 0.18 0.00 -0.06 0.11 0.00 0.00 0.00 0.00 11 6 -0.10 0.07 0.00 -0.05 0.18 0.00 0.00 0.00 0.00 12 1 -0.21 -0.23 0.00 0.19 0.08 0.00 0.00 0.00 -0.23 10 11 12 A' A" A' Frequencies -- 931.1844 940.0626 1118.1708 Red. masses -- 2.3858 1.3888 1.5369 Frc consts -- 1.2188 0.7231 1.1322 IR Inten -- 3.5089 1.6162 1.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.23 0.00 0.00 0.00 -0.10 -0.15 0.07 0.00 2 6 -0.04 0.02 0.14 0.03 -0.09 0.06 0.06 -0.05 -0.01 3 1 -0.15 -0.35 0.40 -0.17 0.06 0.05 -0.11 0.12 -0.05 4 1 -0.04 -0.16 0.02 0.01 0.20 -0.22 0.04 0.22 -0.20 5 1 0.05 0.04 -0.26 -0.26 -0.19 0.39 -0.20 -0.13 0.25 6 6 -0.04 0.02 -0.14 -0.03 0.09 0.06 0.06 -0.05 0.01 7 1 -0.15 -0.35 -0.40 0.17 -0.06 0.05 -0.11 0.12 0.05 8 1 0.05 0.04 0.26 0.26 0.19 0.39 -0.20 -0.13 -0.25 9 1 -0.04 -0.16 -0.02 -0.01 -0.20 -0.22 0.04 0.22 0.20 10 6 0.02 -0.08 0.00 0.00 0.00 -0.02 0.07 0.00 0.00 11 6 0.05 -0.14 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 12 1 0.03 0.27 0.00 0.00 0.00 -0.46 -0.13 0.68 0.00 13 14 15 A" A' A' Frequencies -- 1122.4783 1183.8532 1343.6295 Red. masses -- 2.1614 1.8530 1.4529 Frc consts -- 1.6045 1.5301 1.5454 IR Inten -- 6.9769 13.0701 58.8056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.13 0.16 0.00 -0.05 0.17 0.00 2 6 0.08 -0.04 -0.11 -0.09 -0.08 -0.04 0.05 -0.04 -0.01 3 1 0.03 0.29 -0.27 0.20 0.20 -0.30 -0.10 0.08 -0.01 4 1 0.07 0.31 -0.18 -0.07 -0.06 0.41 0.03 0.17 -0.07 5 1 -0.08 -0.08 0.27 0.10 0.00 0.25 -0.07 -0.07 0.14 6 6 -0.08 0.04 -0.11 -0.09 -0.08 0.04 0.05 -0.04 0.01 7 1 -0.03 -0.29 -0.27 0.20 0.20 0.30 -0.10 0.08 0.01 8 1 0.08 0.08 0.27 0.10 0.00 -0.25 -0.07 -0.07 -0.14 9 1 -0.07 -0.31 -0.18 -0.07 -0.06 -0.41 0.03 0.17 0.07 10 6 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.03 -0.01 0.00 11 6 0.00 0.00 0.01 0.01 -0.04 0.00 0.01 -0.02 0.00 12 1 0.00 0.00 0.39 0.12 0.26 0.00 -0.06 -0.89 0.00 16 17 18 A" A" A' Frequencies -- 1347.6213 1395.7587 1416.1853 Red. masses -- 1.2860 1.2474 1.2355 Frc consts -- 1.3760 1.4318 1.4599 IR Inten -- 14.9188 0.7403 0.6157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 -0.03 -0.01 -0.01 0.00 2 6 -0.06 -0.01 -0.02 -0.03 -0.05 0.09 0.03 0.05 -0.08 3 1 0.10 0.06 -0.12 0.17 0.28 -0.19 -0.17 -0.29 0.21 4 1 -0.04 -0.01 0.13 -0.03 0.19 -0.35 0.04 -0.22 0.33 5 1 0.12 0.07 -0.03 0.18 0.04 -0.38 -0.21 -0.05 0.36 6 6 0.06 0.01 -0.02 0.03 0.05 0.09 0.03 0.05 0.08 7 1 -0.10 -0.06 -0.12 -0.17 -0.28 -0.19 -0.17 -0.29 -0.21 8 1 -0.12 -0.07 -0.03 -0.18 -0.04 -0.38 -0.21 -0.05 -0.36 9 1 0.04 0.01 0.13 0.03 -0.19 -0.35 0.04 -0.22 -0.33 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.92 0.00 0.00 0.06 -0.01 -0.01 0.00 19 20 21 A" A" A' Frequencies -- 1505.7413 1515.6675 1515.7773 Red. masses -- 1.0491 1.0510 1.0486 Frc consts -- 1.4014 1.4225 1.4194 IR Inten -- 0.0011 0.5956 0.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 0.02 0.00 2 6 -0.04 -0.01 -0.02 0.02 -0.04 -0.01 0.03 0.01 0.02 3 1 0.16 -0.31 0.09 -0.42 0.11 0.09 -0.03 0.29 -0.13 4 1 -0.03 0.29 -0.12 0.01 0.35 0.33 0.03 -0.37 0.02 5 1 0.41 0.15 0.27 0.17 0.04 -0.18 -0.43 -0.16 -0.22 6 6 0.04 0.01 -0.02 -0.02 0.04 -0.01 0.03 0.01 -0.02 7 1 -0.16 0.31 0.09 0.42 -0.11 0.09 -0.03 0.29 0.13 8 1 -0.41 -0.15 0.27 -0.17 -0.04 -0.18 -0.43 -0.16 0.22 9 1 0.03 -0.29 -0.12 -0.01 -0.35 0.33 0.03 -0.37 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.01 0.02 -0.02 0.00 22 23 24 A' A' A' Frequencies -- 1534.5005 2081.2838 2867.9664 Red. masses -- 1.0485 11.8596 1.0805 Frc consts -- 1.4546 30.2678 5.2361 IR Inten -- 1.6429 73.0433 122.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.05 -0.13 0.00 0.08 0.00 0.00 2 6 -0.02 0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.44 -0.18 -0.06 0.00 0.01 0.00 0.01 0.02 0.02 4 1 -0.02 -0.24 -0.36 0.00 0.02 -0.01 0.03 0.00 0.00 5 1 -0.06 0.00 0.26 0.01 0.00 -0.01 0.02 -0.05 0.00 6 6 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.44 -0.18 0.06 0.00 0.01 0.00 0.01 0.02 -0.02 8 1 -0.06 0.00 -0.26 0.01 0.00 0.01 0.02 -0.05 0.00 9 1 -0.02 -0.24 0.36 0.00 0.02 0.01 0.03 0.00 0.00 10 6 0.00 0.00 0.00 -0.25 0.73 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.20 -0.58 0.00 0.00 0.00 0.00 12 1 -0.02 -0.06 0.00 -0.02 -0.10 0.00 -0.99 0.02 0.00 25 26 27 A" A' A" Frequencies -- 2973.0534 2985.6388 3066.2718 Red. masses -- 1.0517 1.0501 1.0825 Frc consts -- 5.4771 5.5149 5.9968 IR Inten -- 34.1134 237.9646 19.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.01 0.00 -0.04 0.01 -0.05 0.03 0.02 3 1 -0.05 -0.09 -0.13 -0.06 -0.10 -0.14 -0.12 -0.15 -0.26 4 1 0.20 -0.01 0.00 0.22 -0.01 0.00 0.58 0.02 -0.01 5 1 -0.23 0.61 0.00 -0.22 0.60 0.00 0.08 -0.22 0.00 6 6 -0.01 0.04 0.01 0.00 -0.04 -0.01 0.05 -0.03 0.02 7 1 0.05 0.09 -0.13 -0.06 -0.10 0.14 0.12 0.15 -0.26 8 1 0.23 -0.61 0.00 -0.22 0.60 0.00 -0.08 0.22 0.00 9 1 -0.20 0.01 0.00 0.22 -0.01 0.00 -0.58 -0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A" A' Frequencies -- 3072.6329 3103.8248 3106.9768 Red. masses -- 1.0839 1.1013 1.1005 Frc consts -- 6.0293 6.2508 6.2589 IR Inten -- 104.6800 42.8968 67.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.03 0.02 -0.04 -0.03 -0.04 -0.04 -0.03 -0.04 3 1 -0.12 -0.16 -0.28 0.19 0.29 0.50 0.19 0.29 0.49 4 1 0.56 0.02 -0.01 0.35 0.00 -0.02 0.37 0.00 -0.02 5 1 0.09 -0.25 0.00 -0.02 0.04 -0.01 -0.02 0.03 -0.01 6 6 -0.04 0.03 -0.02 0.04 0.03 -0.04 -0.04 -0.03 0.04 7 1 -0.12 -0.16 0.28 -0.19 -0.29 0.50 0.19 0.29 -0.49 8 1 0.09 -0.25 0.00 0.02 -0.04 -0.01 -0.02 0.03 0.01 9 1 0.56 0.02 0.01 -0.35 0.00 -0.02 0.37 0.00 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 67.05478 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 224.840850 452.474803 617.140785 X -0.121147 0.000000 0.992635 Y 0.992635 0.000000 0.121147 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38522 0.19142 0.14035 Rotational constants (GHZ): 8.02675 3.98860 2.92436 Zero-point vibrational energy 263874.9 (Joules/Mol) 63.06762 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 256.89 310.27 357.82 415.96 507.25 (Kelvin) 728.28 740.18 1101.83 1319.59 1339.76 1352.54 1608.80 1614.99 1703.30 1933.18 1938.92 2008.18 2037.57 2166.42 2180.70 2180.86 2207.80 2994.50 4126.36 4277.56 4295.66 4411.68 4420.83 4465.71 4470.24 Zero-point correction= 0.100505 (Hartree/Particle) Thermal correction to Energy= 0.106532 Thermal correction to Enthalpy= 0.107477 Thermal correction to Gibbs Free Energy= 0.071822 Sum of electronic and zero-point Energies= -194.537141 Sum of electronic and thermal Energies= -194.531113 Sum of electronic and thermal Enthalpies= -194.530169 Sum of electronic and thermal Free Energies= -194.565824 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.850 20.718 75.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.527 Rotational 0.889 2.981 25.643 Vibrational 65.073 14.757 10.872 Vibration 1 0.629 1.869 2.344 Vibration 2 0.645 1.817 1.995 Vibration 3 0.662 1.765 1.740 Vibration 4 0.686 1.694 1.479 Vibration 5 0.729 1.570 1.155 Vibration 6 0.861 1.236 0.643 Vibration 7 0.870 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.921269D-33 -33.035613 -76.067311 Total V=0 0.156034D+14 13.193218 30.378507 Vib (Bot) 0.475897D-45 -45.322487 -104.358882 Vib (Bot) 1 0.112549D+01 0.051342 0.118220 Vib (Bot) 2 0.918917D+00 -0.036724 -0.084559 Vib (Bot) 3 0.785261D+00 -0.104986 -0.241739 Vib (Bot) 4 0.661780D+00 -0.179286 -0.412822 Vib (Bot) 5 0.522448D+00 -0.281957 -0.649230 Vib (Bot) 6 0.322906D+00 -0.490923 -1.130393 Vib (Bot) 7 0.315350D+00 -0.501207 -1.154072 Vib (V=0) 0.806018D+01 0.906345 2.086936 Vib (V=0) 1 0.173156D+01 0.238437 0.549021 Vib (V=0) 2 0.154614D+01 0.189249 0.435761 Vib (V=0) 3 0.143093D+01 0.155619 0.358326 Vib (V=0) 4 0.132943D+01 0.123665 0.284750 Vib (V=0) 5 0.122315D+01 0.087481 0.201433 Vib (V=0) 6 0.109520D+01 0.039495 0.090941 Vib (V=0) 7 0.109114D+01 0.037880 0.087222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215824D+08 7.334100 16.887389 Rotational 0.896961D+05 4.952773 11.404182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024991 -0.000011509 -0.000017671 2 6 -0.000000809 0.000001518 0.000020909 3 1 -0.000002279 -0.000000786 -0.000003180 4 1 -0.000001146 -0.000002792 -0.000003599 5 1 0.000003742 -0.000005740 -0.000002082 6 6 -0.000019983 0.000001518 -0.000006207 7 1 0.000002238 -0.000000786 0.000003208 8 1 0.000003211 -0.000005740 -0.000002834 9 1 0.000003011 -0.000002792 0.000002280 10 6 -0.000016079 -0.000006221 0.000011370 11 6 0.000000934 0.000015825 -0.000000661 12 1 0.000002168 0.000017507 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024991 RMS 0.000009309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013879 RMS 0.000004606 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 --- 0.00291 0.00349 0.03528 0.04242 0.04654 Eigenvalues --- 0.04720 0.04765 0.04923 0.05055 0.05641 Eigenvalues --- 0.07925 0.11522 0.12237 0.12409 0.13336 Eigenvalues --- 0.14163 0.15126 0.17244 0.21140 0.26046 Eigenvalues --- 0.28475 0.29008 0.31843 0.32023 0.33315 Eigenvalues --- 0.33546 0.34181 0.34365 0.35420 0.87248 Angle between quadratic step and forces= 64.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00001 0.00000 0.00007 0.00007 2.92431 R2 2.92425 0.00001 0.00000 0.00007 0.00007 2.92431 R3 2.77642 -0.00001 0.00000 -0.00002 -0.00002 2.77640 R4 2.09900 -0.00001 0.00000 -0.00005 -0.00005 2.09895 R5 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07088 R6 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07430 R7 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 R8 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07088 R9 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 R10 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07430 R11 2.36371 0.00001 0.00000 0.00001 0.00001 2.36372 A1 1.91082 -0.00001 0.00000 -0.00005 -0.00005 1.91077 A2 1.95637 0.00000 0.00000 -0.00003 -0.00003 1.95634 A3 1.84806 0.00000 0.00000 0.00006 0.00006 1.84812 A4 1.95637 0.00000 0.00000 -0.00003 -0.00003 1.95634 A5 1.84806 0.00000 0.00000 0.00006 0.00006 1.84812 A6 1.93803 0.00000 0.00000 -0.00001 -0.00001 1.93802 A7 1.92282 0.00000 0.00000 -0.00001 -0.00001 1.92281 A8 1.91793 -0.00001 0.00000 -0.00007 -0.00007 1.91786 A9 1.96118 0.00000 0.00000 0.00001 0.00001 1.96119 A10 1.87323 0.00000 0.00000 0.00002 0.00002 1.87326 A11 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A12 1.89168 0.00000 0.00000 0.00004 0.00004 1.89173 A13 1.92282 0.00000 0.00000 -0.00001 -0.00001 1.92281 A14 1.96118 0.00000 0.00000 0.00001 0.00001 1.96119 A15 1.91793 -0.00001 0.00000 -0.00007 -0.00007 1.91786 A16 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A17 1.87323 0.00000 0.00000 0.00002 0.00002 1.87326 A18 1.89168 0.00000 0.00000 0.00004 0.00004 1.89173 A19 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 A20 3.16698 0.00000 0.00000 -0.00011 -0.00011 3.16687 D1 3.10775 0.00000 0.00000 -0.00004 -0.00004 3.10771 D2 -1.11498 0.00000 0.00000 -0.00006 -0.00006 -1.11504 D3 0.99283 0.00000 0.00000 -0.00004 -0.00004 0.99279 D4 -0.99310 0.00000 0.00000 -0.00013 -0.00013 -0.99323 D5 1.06735 0.00000 0.00000 -0.00015 -0.00015 1.06720 D6 -3.10802 0.00000 0.00000 -0.00014 -0.00014 -3.10816 D7 1.12265 0.00000 0.00000 -0.00012 -0.00012 1.12253 D8 -3.10008 0.00000 0.00000 -0.00014 -0.00014 -3.10022 D9 -0.99227 0.00000 0.00000 -0.00013 -0.00013 -0.99240 D10 -3.10775 0.00000 0.00000 0.00004 0.00004 -3.10771 D11 -0.99283 0.00000 0.00000 0.00004 0.00004 -0.99279 D12 1.11498 0.00000 0.00000 0.00006 0.00006 1.11504 D13 0.99310 0.00000 0.00000 0.00013 0.00013 0.99323 D14 3.10802 0.00000 0.00000 0.00014 0.00014 3.10816 D15 -1.06735 0.00000 0.00000 0.00015 0.00015 -1.06720 D16 -1.12265 0.00000 0.00000 0.00012 0.00012 -1.12253 D17 0.99227 0.00000 0.00000 0.00013 0.00013 0.99240 D18 3.10008 0.00000 0.00000 0.00014 0.00014 3.10022 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.697878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5474 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4692 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1107 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1037 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1037 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0977 -DE/DX = 0.0 ! ! R11 R(10,11) 1.2508 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4817 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0917 -DE/DX = 0.0 ! ! A3 A(2,1,12) 105.886 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.0917 -DE/DX = 0.0 ! ! A5 A(6,1,12) 105.886 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.0408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1694 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.8892 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.3671 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.3284 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5514 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3855 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.1694 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.3671 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.8892 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5514 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.3284 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3855 -DE/DX = 0.0 ! ! A19 L(1,10,11,3,-1) 179.8932 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-2) 181.4546 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.0611 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -63.8837 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 56.8851 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.9006 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.1547 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.0765 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 64.323 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) -177.6217 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -56.8529 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -178.0611 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.8851 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 63.8837 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 56.9006 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.0765 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.1547 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) -64.323 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 56.8529 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 2 minutes 54.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:25:11 2019.