Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/80443/Gau-14454.inp -scrdir=/tmp/webmo-5066/80443/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14455. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 17-Oct-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- cyclobutane (puckered D4h) -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.56027 B2 1.56027 B3 1.56027 B4 1.10276 B5 1.10311 B6 1.10311 B7 1.10276 B8 1.10276 B9 1.10311 B10 1.10276 B11 1.10311 A1 89.77102 A2 89.77102 A3 113.49027 A4 115.84307 A5 115.84307 A6 113.49027 A7 113.49027 A8 115.84307 A9 113.49027 A10 115.84307 D1 7.23456 D2 108.41572 D3 -126.0778 D4 126.0778 D5 -108.41572 D6 108.41572 D7 -126.0778 D8 108.41572 D9 -126.0778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5603 estimate D2E/DX2 ! ! R2 R(1,4) 1.5603 estimate D2E/DX2 ! ! R3 R(1,11) 1.1028 estimate D2E/DX2 ! ! R4 R(1,12) 1.1031 estimate D2E/DX2 ! ! R5 R(2,3) 1.5603 estimate D2E/DX2 ! ! R6 R(2,9) 1.1028 estimate D2E/DX2 ! ! R7 R(2,10) 1.1031 estimate D2E/DX2 ! ! R8 R(3,4) 1.5603 estimate D2E/DX2 ! ! R9 R(3,7) 1.1031 estimate D2E/DX2 ! ! R10 R(3,8) 1.1028 estimate D2E/DX2 ! ! R11 R(4,5) 1.1028 estimate D2E/DX2 ! ! R12 R(4,6) 1.1031 estimate D2E/DX2 ! ! A1 A(2,1,4) 89.771 estimate D2E/DX2 ! ! A2 A(2,1,11) 113.4903 estimate D2E/DX2 ! ! A3 A(2,1,12) 115.8431 estimate D2E/DX2 ! ! A4 A(4,1,11) 113.4903 estimate D2E/DX2 ! ! A5 A(4,1,12) 115.8431 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.7968 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.771 estimate D2E/DX2 ! ! A8 A(1,2,9) 113.4903 estimate D2E/DX2 ! ! A9 A(1,2,10) 115.8431 estimate D2E/DX2 ! ! A10 A(3,2,9) 113.4903 estimate D2E/DX2 ! ! A11 A(3,2,10) 115.8431 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.7968 estimate D2E/DX2 ! ! A13 A(2,3,4) 89.771 estimate D2E/DX2 ! ! A14 A(2,3,7) 115.8431 estimate D2E/DX2 ! ! A15 A(2,3,8) 113.4903 estimate D2E/DX2 ! ! A16 A(4,3,7) 115.8431 estimate D2E/DX2 ! ! A17 A(4,3,8) 113.4903 estimate D2E/DX2 ! ! A18 A(7,3,8) 107.7968 estimate D2E/DX2 ! ! A19 A(1,4,3) 89.771 estimate D2E/DX2 ! ! A20 A(1,4,5) 113.4903 estimate D2E/DX2 ! ! A21 A(1,4,6) 115.8431 estimate D2E/DX2 ! ! A22 A(3,4,5) 113.4903 estimate D2E/DX2 ! ! A23 A(3,4,6) 115.8431 estimate D2E/DX2 ! ! A24 A(5,4,6) 107.7968 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -7.2346 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 108.4157 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -126.0778 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 108.4157 estimate D2E/DX2 ! ! D5 D(11,1,2,9) -135.934 estimate D2E/DX2 ! ! D6 D(11,1,2,10) -10.4275 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -126.0778 estimate D2E/DX2 ! ! D8 D(12,1,2,9) -10.4275 estimate D2E/DX2 ! ! D9 D(12,1,2,10) 115.079 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 7.2346 estimate D2E/DX2 ! ! D11 D(2,1,4,5) -108.4157 estimate D2E/DX2 ! ! D12 D(2,1,4,6) 126.0778 estimate D2E/DX2 ! ! D13 D(11,1,4,3) -108.4157 estimate D2E/DX2 ! ! D14 D(11,1,4,5) 135.934 estimate D2E/DX2 ! ! D15 D(11,1,4,6) 10.4275 estimate D2E/DX2 ! ! D16 D(12,1,4,3) 126.0778 estimate D2E/DX2 ! ! D17 D(12,1,4,5) 10.4275 estimate D2E/DX2 ! ! D18 D(12,1,4,6) -115.079 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 7.2346 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 126.0778 estimate D2E/DX2 ! ! D21 D(1,2,3,8) -108.4157 estimate D2E/DX2 ! ! D22 D(9,2,3,4) -108.4157 estimate D2E/DX2 ! ! D23 D(9,2,3,7) 10.4275 estimate D2E/DX2 ! ! D24 D(9,2,3,8) 135.934 estimate D2E/DX2 ! ! D25 D(10,2,3,4) 126.0778 estimate D2E/DX2 ! ! D26 D(10,2,3,7) -115.079 estimate D2E/DX2 ! ! D27 D(10,2,3,8) 10.4275 estimate D2E/DX2 ! ! D28 D(2,3,4,1) -7.2346 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 108.4157 estimate D2E/DX2 ! ! D30 D(2,3,4,6) -126.0778 estimate D2E/DX2 ! ! D31 D(7,3,4,1) -126.0778 estimate D2E/DX2 ! ! D32 D(7,3,4,5) -10.4275 estimate D2E/DX2 ! ! D33 D(7,3,4,6) 115.079 estimate D2E/DX2 ! ! D34 D(8,3,4,1) 108.4157 estimate D2E/DX2 ! ! D35 D(8,3,4,5) -135.934 estimate D2E/DX2 ! ! D36 D(8,3,4,6) -10.4275 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 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 1.560268 3 6 0 1.560255 0.000000 1.554032 4 6 0 1.547834 0.196485 0.006236 5 1 0 1.864309 1.203939 -0.311507 6 1 0 2.128221 -0.538669 -0.576475 7 1 0 2.043442 0.802391 2.136743 8 1 0 2.001081 -0.959579 1.871775 9 1 0 -0.437800 0.911705 1.999821 10 1 0 -0.478937 -0.869627 2.041122 11 1 0 -0.319502 -0.959579 -0.439553 12 1 0 -0.584637 0.802391 -0.480855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560268 0.000000 3 C 2.202138 1.560268 0.000000 4 C 1.560268 2.202138 1.560268 0.000000 5 H 2.241017 2.903216 2.241017 1.102761 0.000000 6 H 2.269760 3.063521 2.269760 1.103111 1.782286 7 H 3.063521 2.269760 1.103111 2.269760 2.487420 8 H 2.903216 2.241017 1.102761 2.241017 3.076726 9 H 2.241017 1.102761 2.241017 2.903216 3.275262 10 H 2.269760 1.103111 2.269760 3.063521 3.914760 11 H 1.102761 2.241017 2.903216 2.241017 3.076726 12 H 1.103111 2.269760 3.063521 2.269760 2.487420 6 7 8 9 10 6 H 0.000000 7 H 3.027736 0.000000 8 H 2.487420 1.782286 0.000000 9 H 3.914760 2.487420 3.076726 0.000000 10 H 3.709261 3.027736 2.487420 1.782286 0.000000 11 H 2.487420 3.914760 3.275262 3.076726 2.487420 12 H 3.027736 3.709261 3.914760 2.487420 3.027736 11 12 11 H 0.000000 12 H 1.782286 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101069 0.000000 0.049318 2 6 0 0.000000 1.101069 -0.049318 3 6 0 1.101069 0.000000 0.049318 4 6 0 0.000000 -1.101069 -0.049318 5 1 0 0.000000 -1.637631 -1.012740 6 1 0 0.000000 -1.854631 0.756286 7 1 0 1.854631 0.000000 -0.756286 8 1 0 1.637631 0.000000 1.012740 9 1 0 0.000000 1.637631 -1.012740 10 1 0 0.000000 1.854631 0.756286 11 1 0 -1.637631 0.000000 1.012740 12 1 0 -1.854631 0.000000 -0.756286 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5303851 10.5303851 6.0984180 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.6415682261 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) Virtual (B2) (E) (E) (A1) (E) (E) (A2) (E) (E) (B2) (A1) (B2) (B2) (B1) (A1) (E) (E) (E) (E) (B2) (E) (E) (A1) (A2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (B2) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.211870616 A.U. after 10 cycles Convg = 0.1999D-08 -V/T = 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17702 -10.17684 -10.17684 -10.17667 -0.82225 Alpha occ. eigenvalues -- -0.64809 -0.64809 -0.53220 -0.47165 -0.46393 Alpha occ. eigenvalues -- -0.37844 -0.37844 -0.34564 -0.30532 -0.29566 Alpha occ. eigenvalues -- -0.29566 Alpha virt. eigenvalues -- 0.09336 0.09396 0.13262 0.13262 0.18508 Alpha virt. eigenvalues -- 0.18508 0.18963 0.19851 0.19851 0.25787 Alpha virt. eigenvalues -- 0.26310 0.37004 0.51385 0.51451 0.55848 Alpha virt. eigenvalues -- 0.57815 0.57815 0.63298 0.63298 0.69195 Alpha virt. eigenvalues -- 0.73965 0.73965 0.75757 0.77079 0.84710 Alpha virt. eigenvalues -- 0.86572 0.86572 0.88066 0.93394 0.93394 Alpha virt. eigenvalues -- 0.95598 0.99197 1.24323 1.29298 1.29298 Alpha virt. eigenvalues -- 1.36775 1.58633 1.70490 1.86425 1.89600 Alpha virt. eigenvalues -- 1.89600 1.97874 1.97874 2.00330 2.01976 Alpha virt. eigenvalues -- 2.04496 2.04496 2.13875 2.28162 2.28162 Alpha virt. eigenvalues -- 2.38325 2.51763 2.51763 2.61213 2.66994 Alpha virt. eigenvalues -- 2.84419 4.08271 4.31836 4.31836 4.68975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049808 0.368996 -0.151940 0.368996 -0.030593 -0.028284 2 C 0.368996 5.049808 0.368996 -0.151940 0.006563 0.008728 3 C -0.151940 0.368996 5.049808 0.368996 -0.030593 -0.028284 4 C 0.368996 -0.151940 0.368996 5.049808 0.368481 0.368535 5 H -0.030593 0.006563 -0.030593 0.368481 0.594203 -0.035790 6 H -0.028284 0.008728 -0.028284 0.368535 -0.035790 0.590776 7 H 0.008728 -0.028284 0.368535 -0.028284 -0.007758 0.002914 8 H 0.006563 -0.030593 0.368481 -0.030593 0.003912 -0.007758 9 H -0.030593 0.368481 -0.030593 0.006563 0.000206 -0.000368 10 H -0.028284 0.368535 -0.028284 0.008728 -0.000368 -0.000454 11 H 0.368481 -0.030593 0.006563 -0.030593 0.003912 -0.007758 12 H 0.368535 -0.028284 0.008728 -0.028284 -0.007758 0.002914 7 8 9 10 11 12 1 C 0.008728 0.006563 -0.030593 -0.028284 0.368481 0.368535 2 C -0.028284 -0.030593 0.368481 0.368535 -0.030593 -0.028284 3 C 0.368535 0.368481 -0.030593 -0.028284 0.006563 0.008728 4 C -0.028284 -0.030593 0.006563 0.008728 -0.030593 -0.028284 5 H -0.007758 0.003912 0.000206 -0.000368 0.003912 -0.007758 6 H 0.002914 -0.007758 -0.000368 -0.000454 -0.007758 0.002914 7 H 0.590776 -0.035790 -0.007758 0.002914 -0.000368 -0.000454 8 H -0.035790 0.594203 0.003912 -0.007758 0.000206 -0.000368 9 H -0.007758 0.003912 0.594203 -0.035790 0.003912 -0.007758 10 H 0.002914 -0.007758 -0.035790 0.590776 -0.007758 0.002914 11 H -0.000368 0.000206 0.003912 -0.007758 0.594203 -0.035790 12 H -0.000454 -0.000368 -0.007758 0.002914 -0.035790 0.590776 Mulliken atomic charges: 1 1 C -0.270413 2 C -0.270413 3 C -0.270413 4 C -0.270413 5 H 0.135583 6 H 0.134830 7 H 0.134830 8 H 0.135583 9 H 0.135583 10 H 0.134830 11 H 0.135583 12 H 0.134830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 273.4798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9761 YY= -26.9761 ZZ= -25.5451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4770 YY= -0.4770 ZZ= 0.9540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2464 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2464 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.6429 YYYY= -159.6429 ZZZZ= -54.4491 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.4202 XXZZ= -33.4599 YYZZ= -33.4599 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.256415682261D+02 E-N=-6.142784446491D+02 KE= 1.555109776004D+02 Symmetry A1 KE= 7.470904308504D+01 Symmetry A2 KE= 2.401038836080D+00 Symmetry B1 KE= 3.920044783962D+01 Symmetry B2 KE= 3.920044783962D+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 -0.002105275 -0.000672441 -0.002181899 2 6 -0.002173196 0.000401967 0.002181899 3 6 0.002190295 -0.000672441 0.002096538 4 6 0.002088176 0.000942915 -0.002096538 5 1 -0.001637680 -0.004454953 0.001644238 6 1 -0.002750872 0.003623914 0.002761887 7 1 -0.002272607 -0.003941486 -0.002761888 8 1 -0.002185661 0.004213251 -0.001644238 9 1 0.002170382 -0.003971549 -0.002179073 10 1 0.002252531 0.004259057 -0.002261551 11 1 0.001652960 0.004213251 0.002179073 12 1 0.002770948 -0.003941486 0.002261551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454953 RMS 0.002650057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005321396 RMS 0.001807453 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.02233 0.02233 0.03388 0.04882 Eigenvalues --- 0.04883 0.04883 0.04890 0.05241 0.05602 Eigenvalues --- 0.05883 0.06158 0.06158 0.06560 0.07853 Eigenvalues --- 0.07853 0.09014 0.21254 0.25218 0.25218 Eigenvalues --- 0.26676 0.26796 0.33340 0.33340 0.33340 Eigenvalues --- 0.33340 0.33379 0.33379 0.33379 0.33379 RFO step: Lambda=-8.88823217D-04 EMin= 2.42117561D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02717892 RMS(Int)= 0.00033233 Iteration 2 RMS(Cart)= 0.00037031 RMS(Int)= 0.00011517 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011517 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94848 -0.00227 0.00000 -0.00845 -0.00845 2.94003 R2 2.94848 -0.00227 0.00000 -0.00845 -0.00845 2.94003 R3 2.08392 -0.00501 0.00000 -0.01498 -0.01498 2.06893 R4 2.08458 -0.00532 0.00000 -0.01592 -0.01592 2.06866 R5 2.94848 -0.00227 0.00000 -0.00845 -0.00845 2.94003 R6 2.08392 -0.00501 0.00000 -0.01498 -0.01498 2.06893 R7 2.08458 -0.00532 0.00000 -0.01592 -0.01592 2.06866 R8 2.94848 -0.00227 0.00000 -0.00845 -0.00845 2.94003 R9 2.08458 -0.00532 0.00000 -0.01592 -0.01592 2.06866 R10 2.08392 -0.00501 0.00000 -0.01498 -0.01498 2.06893 R11 2.08392 -0.00501 0.00000 -0.01498 -0.01498 2.06893 R12 2.08458 -0.00532 0.00000 -0.01592 -0.01592 2.06866 A1 1.56680 -0.00001 0.00000 -0.00250 -0.00289 1.56391 A2 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A3 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A4 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A5 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A6 1.88141 0.00006 0.00000 0.00145 0.00137 1.88278 A7 1.56680 -0.00001 0.00000 -0.00250 -0.00289 1.56391 A8 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A9 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A10 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A11 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A12 1.88141 0.00006 0.00000 0.00145 0.00137 1.88278 A13 1.56680 -0.00001 0.00000 -0.00250 -0.00289 1.56391 A14 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A15 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A16 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A17 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A18 1.88141 0.00006 0.00000 0.00145 0.00137 1.88278 A19 1.56680 -0.00001 0.00000 -0.00250 -0.00289 1.56391 A20 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A21 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A22 1.98078 0.00004 0.00000 0.00101 0.00111 1.98189 A23 2.02184 -0.00007 0.00000 -0.00075 -0.00063 2.02121 A24 1.88141 0.00006 0.00000 0.00145 0.00137 1.88278 D1 -0.12627 -0.00023 0.00000 -0.03937 -0.03935 -0.16562 D2 1.89221 -0.00018 0.00000 -0.03924 -0.03928 1.85293 D3 -2.20047 -0.00012 0.00000 -0.03693 -0.03688 -2.23735 D4 1.89221 -0.00018 0.00000 -0.03924 -0.03928 1.85293 D5 -2.37250 -0.00013 0.00000 -0.03912 -0.03921 -2.41170 D6 -0.18199 -0.00007 0.00000 -0.03681 -0.03681 -0.21881 D7 -2.20047 -0.00012 0.00000 -0.03693 -0.03688 -2.23735 D8 -0.18199 -0.00007 0.00000 -0.03681 -0.03681 -0.21881 D9 2.00851 -0.00001 0.00000 -0.03450 -0.03441 1.97409 D10 0.12627 0.00023 0.00000 0.03937 0.03935 0.16562 D11 -1.89221 0.00018 0.00000 0.03924 0.03928 -1.85293 D12 2.20047 0.00012 0.00000 0.03693 0.03688 2.23735 D13 -1.89221 0.00018 0.00000 0.03924 0.03928 -1.85293 D14 2.37250 0.00013 0.00000 0.03912 0.03921 2.41170 D15 0.18199 0.00007 0.00000 0.03681 0.03681 0.21881 D16 2.20047 0.00012 0.00000 0.03693 0.03688 2.23735 D17 0.18199 0.00007 0.00000 0.03681 0.03681 0.21881 D18 -2.00851 0.00001 0.00000 0.03450 0.03441 -1.97409 D19 0.12627 0.00023 0.00000 0.03937 0.03935 0.16562 D20 2.20047 0.00012 0.00000 0.03693 0.03688 2.23735 D21 -1.89221 0.00018 0.00000 0.03924 0.03928 -1.85293 D22 -1.89221 0.00018 0.00000 0.03924 0.03928 -1.85293 D23 0.18199 0.00007 0.00000 0.03681 0.03681 0.21881 D24 2.37250 0.00013 0.00000 0.03912 0.03921 2.41170 D25 2.20047 0.00012 0.00000 0.03693 0.03688 2.23735 D26 -2.00851 0.00001 0.00000 0.03450 0.03441 -1.97409 D27 0.18199 0.00007 0.00000 0.03681 0.03681 0.21881 D28 -0.12627 -0.00023 0.00000 -0.03937 -0.03935 -0.16562 D29 1.89221 -0.00018 0.00000 -0.03924 -0.03928 1.85293 D30 -2.20047 -0.00012 0.00000 -0.03693 -0.03688 -2.23735 D31 -2.20047 -0.00012 0.00000 -0.03693 -0.03688 -2.23735 D32 -0.18199 -0.00007 0.00000 -0.03681 -0.03681 -0.21881 D33 2.00851 -0.00001 0.00000 -0.03450 -0.03441 1.97409 D34 1.89221 -0.00018 0.00000 -0.03924 -0.03928 1.85293 D35 -2.37250 -0.00013 0.00000 -0.03912 -0.03921 -2.41170 D36 -0.18199 -0.00007 0.00000 -0.03681 -0.03681 -0.21881 Item Value Threshold Converged? Maximum Force 0.005321 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.078698 0.001800 NO RMS Displacement 0.027233 0.001200 NO Predicted change in Energy=-4.671305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004326 -0.015185 0.002388 2 6 0 0.002379 0.015609 1.557879 3 6 0 1.557849 -0.015185 1.549716 4 6 0 1.543535 0.211247 0.010552 5 1 0 1.838466 1.223172 -0.285561 6 1 0 2.132563 -0.497024 -0.580835 7 1 0 2.052995 0.761624 2.141103 8 1 0 1.977866 -0.981913 1.845828 9 1 0 -0.414781 0.937140 1.976709 10 1 0 -0.488434 -0.829739 2.050657 11 1 0 -0.293463 -0.981913 -0.416441 12 1 0 -0.589036 0.761624 -0.490390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555797 0.000000 3 C 2.192638 1.555797 0.000000 4 C 1.555797 2.192638 1.555797 0.000000 5 H 2.231707 2.868396 2.231707 1.094833 0.000000 6 H 2.258698 3.061793 2.258698 1.094687 1.769958 7 H 3.061793 2.258698 1.094687 2.258698 2.479465 8 H 2.868396 2.231707 1.094833 2.231707 3.069959 9 H 2.231707 1.094833 2.231707 2.868396 3.205745 10 H 2.258698 1.094687 2.258698 3.061793 3.884175 11 H 1.094833 2.231707 2.868396 2.231707 3.069959 12 H 1.094687 2.258698 3.061793 2.258698 2.479465 6 7 8 9 10 6 H 0.000000 7 H 2.999912 0.000000 8 H 2.479465 1.769958 0.000000 9 H 3.884175 2.479465 3.069959 0.000000 10 H 3.728951 2.999912 2.479465 1.769958 0.000000 11 H 2.479465 3.884175 3.205745 3.069959 2.479465 12 H 2.999912 3.728951 3.884175 2.479465 2.999912 11 12 11 H 0.000000 12 H 1.769958 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.096319 0.064564 2 6 0 1.096319 0.000000 -0.064564 3 6 0 0.000000 -1.096319 0.064564 4 6 0 -1.096319 0.000000 -0.064564 5 1 0 -1.602872 0.000000 -1.035163 6 1 0 -1.864476 0.000000 0.715356 7 1 0 0.000000 -1.864476 -0.715356 8 1 0 0.000000 -1.602872 1.035163 9 1 0 1.602872 0.000000 -1.035163 10 1 0 1.864476 0.000000 0.715356 11 1 0 0.000000 1.602872 1.035163 12 1 0 0.000000 1.864476 -0.715356 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6140089 10.6140089 6.1584261 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.2178931396 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (?A) (?B) (?B) (B2) (B2) (?A) (?B) (?B) (B2) (?A) (?B) (?B) Virtual (?A) (B2) (?B) (?B) (?B) (?B) (B2) (?B) (?B) (?A) (?A) (B2) (B2) (B2) (?A) (?B) (?B) (?B) (?B) (B2) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (B2) (?B) (?B) (B2) (?A) (?A) (?B) (?B) (?A) (?A) (B2) (B2) (?B) (?B) (?B) (?B) (B2) (?A) (?B) (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (?A) (?A) (?A) (?B) (?B) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.212359799 A.U. after 11 cycles Convg = 0.1974D-08 -V/T = 2.0102 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 -0.000522996 0.002419159 -0.000215042 2 6 -0.000214184 -0.002465761 0.000215042 3 6 0.000217130 0.002419159 0.000522133 4 6 0.000520050 -0.002372556 -0.000522133 5 1 -0.000586766 0.000272929 0.000589116 6 1 0.000394558 0.000274155 -0.000396138 7 1 0.000425942 -0.000222285 0.000396138 8 1 -0.000547724 -0.000344649 -0.000589116 9 1 0.000543191 0.000416369 -0.000545366 10 1 -0.000422663 0.000170415 0.000424355 11 1 0.000591300 -0.000344649 0.000545366 12 1 -0.000397837 -0.000222285 -0.000424355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465761 RMS 0.000902201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000468745 RMS 0.000260616 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-04 DEPred=-4.67D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9322D-01 Trust test= 1.05D+00 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.02238 0.02238 0.03367 0.04859 Eigenvalues --- 0.04860 0.04860 0.04866 0.05260 0.05757 Eigenvalues --- 0.05898 0.06172 0.06172 0.06620 0.07835 Eigenvalues --- 0.07835 0.08986 0.21250 0.25164 0.25164 Eigenvalues --- 0.26587 0.27126 0.33169 0.33340 0.33340 Eigenvalues --- 0.33340 0.33379 0.33379 0.33379 0.36481 RFO step: Lambda=-1.75631142D-04 EMin= 2.11982765D-03 Quartic linear search produced a step of 0.09647. Iteration 1 RMS(Cart)= 0.02457218 RMS(Int)= 0.00029125 Iteration 2 RMS(Cart)= 0.00032034 RMS(Int)= 0.00006130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006130 ClnCor: largest displacement from symmetrization is 3.19D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94003 0.00013 -0.00082 -0.00003 -0.00084 2.93919 R2 2.94003 0.00013 -0.00082 -0.00003 -0.00084 2.93919 R3 2.06893 -0.00007 -0.00145 -0.00123 -0.00267 2.06626 R4 2.06866 0.00025 -0.00154 -0.00027 -0.00180 2.06686 R5 2.94003 0.00013 -0.00082 -0.00003 -0.00084 2.93919 R6 2.06893 -0.00007 -0.00145 -0.00123 -0.00267 2.06626 R7 2.06866 0.00025 -0.00154 -0.00027 -0.00180 2.06686 R8 2.94003 0.00013 -0.00082 -0.00003 -0.00084 2.93919 R9 2.06866 0.00025 -0.00154 -0.00027 -0.00180 2.06686 R10 2.06893 -0.00007 -0.00145 -0.00123 -0.00267 2.06626 R11 2.06893 -0.00007 -0.00145 -0.00123 -0.00267 2.06626 R12 2.06866 0.00025 -0.00154 -0.00027 -0.00180 2.06686 A1 1.56391 0.00004 -0.00028 -0.00197 -0.00247 1.56143 A2 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A3 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A4 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A5 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A6 1.88278 0.00011 0.00013 0.00180 0.00190 1.88468 A7 1.56391 0.00004 -0.00028 -0.00197 -0.00247 1.56143 A8 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A9 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A10 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A11 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A12 1.88278 0.00011 0.00013 0.00180 0.00190 1.88468 A13 1.56391 0.00004 -0.00028 -0.00197 -0.00247 1.56143 A14 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A15 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A16 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A17 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A18 1.88278 0.00011 0.00013 0.00180 0.00190 1.88468 A19 1.56391 0.00004 -0.00028 -0.00197 -0.00247 1.56143 A20 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A21 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A22 1.98189 -0.00035 0.00011 -0.00591 -0.00577 1.97612 A23 2.02121 0.00026 -0.00006 0.00552 0.00552 2.02674 A24 1.88278 0.00011 0.00013 0.00180 0.00190 1.88468 D1 -0.16562 0.00047 -0.00380 -0.02351 -0.02731 -0.19292 D2 1.85293 0.00003 -0.00379 -0.03220 -0.03600 1.81693 D3 -2.23735 0.00009 -0.00356 -0.03014 -0.03368 -2.27103 D4 1.85293 0.00003 -0.00379 -0.03220 -0.03600 1.81693 D5 -2.41170 -0.00042 -0.00378 -0.04089 -0.04470 -2.45640 D6 -0.21881 -0.00035 -0.00355 -0.03883 -0.04238 -0.26118 D7 -2.23735 0.00009 -0.00356 -0.03014 -0.03368 -2.27103 D8 -0.21881 -0.00035 -0.00355 -0.03883 -0.04238 -0.26118 D9 1.97409 -0.00029 -0.00332 -0.03677 -0.04005 1.93404 D10 0.16562 -0.00047 0.00380 0.02351 0.02731 0.19292 D11 -1.85293 -0.00003 0.00379 0.03220 0.03600 -1.81693 D12 2.23735 -0.00009 0.00356 0.03014 0.03368 2.27103 D13 -1.85293 -0.00003 0.00379 0.03220 0.03600 -1.81693 D14 2.41170 0.00042 0.00378 0.04089 0.04470 2.45640 D15 0.21881 0.00035 0.00355 0.03883 0.04238 0.26118 D16 2.23735 -0.00009 0.00356 0.03014 0.03368 2.27103 D17 0.21881 0.00035 0.00355 0.03883 0.04238 0.26118 D18 -1.97409 0.00029 0.00332 0.03677 0.04005 -1.93404 D19 0.16562 -0.00047 0.00380 0.02351 0.02731 0.19292 D20 2.23735 -0.00009 0.00356 0.03014 0.03368 2.27103 D21 -1.85293 -0.00003 0.00379 0.03220 0.03600 -1.81693 D22 -1.85293 -0.00003 0.00379 0.03220 0.03600 -1.81693 D23 0.21881 0.00035 0.00355 0.03883 0.04238 0.26118 D24 2.41170 0.00042 0.00378 0.04089 0.04470 2.45640 D25 2.23735 -0.00009 0.00356 0.03014 0.03368 2.27103 D26 -1.97409 0.00029 0.00332 0.03677 0.04005 -1.93404 D27 0.21881 0.00035 0.00355 0.03883 0.04238 0.26118 D28 -0.16562 0.00047 -0.00380 -0.02351 -0.02731 -0.19292 D29 1.85293 0.00003 -0.00379 -0.03220 -0.03600 1.81693 D30 -2.23735 0.00009 -0.00356 -0.03014 -0.03368 -2.27103 D31 -2.23735 0.00009 -0.00356 -0.03014 -0.03368 -2.27103 D32 -0.21881 -0.00035 -0.00355 -0.03883 -0.04238 -0.26118 D33 1.97409 -0.00029 -0.00332 -0.03677 -0.04005 1.93404 D34 1.85293 0.00003 -0.00379 -0.03220 -0.03600 1.81693 D35 -2.41170 -0.00042 -0.00378 -0.04089 -0.04470 -2.45640 D36 -0.21881 -0.00035 -0.00355 -0.03883 -0.04238 -0.26118 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.064526 0.001800 NO RMS Displacement 0.024586 0.001200 NO Predicted change in Energy=-9.739672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006189 -0.025828 0.002899 2 6 0 0.002887 0.026402 1.557369 3 6 0 1.557331 -0.025828 1.547855 4 6 0 1.541681 0.221740 0.012413 5 1 0 1.815275 1.244118 -0.262277 6 1 0 2.143612 -0.462878 -0.591928 7 1 0 2.068256 0.729141 2.152196 8 1 0 1.957497 -1.005613 1.822544 9 1 0 -0.394586 0.963594 1.956434 10 1 0 -0.503589 -0.798919 2.065873 11 1 0 -0.270098 -1.005613 -0.396166 12 1 0 -0.600189 0.729141 -0.505606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555350 0.000000 3 C 2.189276 1.555350 0.000000 4 C 1.555350 2.189276 1.555350 0.000000 5 H 2.226179 2.842304 2.226179 1.093419 0.000000 6 H 2.261285 3.072715 2.261285 1.093733 1.769268 7 H 3.072715 2.261285 1.093733 2.261285 2.481709 8 H 2.842304 2.226179 1.093419 2.226179 3.070504 9 H 2.226179 1.093419 2.226179 2.842304 3.144019 10 H 2.261285 1.093733 2.261285 3.072715 3.869292 11 H 1.093419 2.226179 2.842304 2.226179 3.070504 12 H 1.093733 2.261285 3.072715 2.261285 2.481709 6 7 8 9 10 6 H 0.000000 7 H 2.992793 0.000000 8 H 2.481709 1.769268 0.000000 9 H 3.869292 2.481709 3.070504 0.000000 10 H 3.766233 2.992793 2.481709 1.769268 0.000000 11 H 2.481709 3.869292 3.144019 3.070504 2.481709 12 H 2.992793 3.766233 3.869292 2.481709 2.992793 11 12 11 H 0.000000 12 H 1.769268 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.094638 0.075250 2 6 0 1.094638 0.000000 -0.075250 3 6 0 0.000000 -1.094638 0.075250 4 6 0 -1.094638 0.000000 -0.075250 5 1 0 -1.572010 0.000000 -1.058958 6 1 0 -1.883116 0.000000 0.682743 7 1 0 0.000000 -1.883116 -0.682743 8 1 0 0.000000 -1.572010 1.058958 9 1 0 1.572010 0.000000 -1.058958 10 1 0 1.883116 0.000000 0.682743 11 1 0 0.000000 1.572010 1.058958 12 1 0 0.000000 1.883116 -0.682743 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6265716 10.6265716 6.1802771 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.3312913599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.212537673 A.U. after 9 cycles Convg = 0.1583D-08 -V/T = 2.0101 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 0.000054912 0.002401695 0.000358354 2 6 0.000356924 -0.002375660 -0.000358354 3 6 -0.000358570 0.002401695 -0.000053480 4 6 -0.000053266 -0.002427730 0.000053480 5 1 -0.000267186 0.001128190 0.000268255 6 1 0.000719806 -0.000105052 -0.000722688 7 1 0.000700846 0.000194862 0.000722688 8 1 -0.000122984 -0.001152856 -0.000268255 9 1 0.000121424 0.001177521 -0.000121911 10 1 -0.000695168 -0.000284672 0.000697952 11 1 0.000268745 -0.001152856 0.000121911 12 1 -0.000725483 0.000194862 -0.000697952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427730 RMS 0.000964202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000920644 RMS 0.000368811 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-04 DEPred=-9.74D-05 R= 1.83D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8277D-01 Trust test= 1.83D+00 RLast= 2.28D-01 DXMaxT set to 6.83D-01 ITU= 1 1 0 Eigenvalues --- 0.00014 0.02239 0.02239 0.03348 0.04825 Eigenvalues --- 0.04839 0.04840 0.04840 0.04851 0.05224 Eigenvalues --- 0.05966 0.06185 0.06185 0.06480 0.07830 Eigenvalues --- 0.07830 0.08966 0.21251 0.25124 0.25124 Eigenvalues --- 0.26512 0.27075 0.33340 0.33340 0.33340 Eigenvalues --- 0.33379 0.33379 0.33379 0.33703 0.76918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.44461600D-05. DidBck=F Rises=F RFO-DIIS coefs: 11.19062 -10.19062 Maximum step size ( 0.683) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.13109198 RMS(Int)= 0.44745493 Iteration 2 RMS(Cart)= 0.13525892 RMS(Int)= 0.30534480 Iteration 3 RMS(Cart)= 0.14056779 RMS(Int)= 0.16663610 Iteration 4 RMS(Cart)= 0.14423658 RMS(Int)= 0.04451600 Iteration 5 RMS(Cart)= 0.02701109 RMS(Int)= 0.03326579 Iteration 6 RMS(Cart)= 0.00067741 RMS(Int)= 0.03326102 Iteration 7 RMS(Cart)= 0.00001821 RMS(Int)= 0.03326102 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.03326102 ClnCor: largest displacement from symmetrization is 1.90D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93919 0.00024 -0.00824 -0.00731 -0.01555 2.92364 R2 2.93919 0.00024 -0.00824 -0.00731 -0.01555 2.92364 R3 2.06626 0.00092 -0.02610 -0.00354 -0.02964 2.03662 R4 2.06686 0.00086 -0.01762 -0.00523 -0.02285 2.04401 R5 2.93919 0.00024 -0.00824 -0.00731 -0.01555 2.92364 R6 2.06626 0.00092 -0.02610 -0.00354 -0.02964 2.03662 R7 2.06686 0.00086 -0.01762 -0.00523 -0.02285 2.04401 R8 2.93919 0.00024 -0.00824 -0.00731 -0.01555 2.92364 R9 2.06686 0.00086 -0.01762 -0.00523 -0.02285 2.04401 R10 2.06626 0.00092 -0.02610 -0.00354 -0.02964 2.03662 R11 2.06626 0.00092 -0.02610 -0.00354 -0.02964 2.03662 R12 2.06686 0.00086 -0.01762 -0.00523 -0.02285 2.04401 A1 1.56143 0.00004 -0.02417 -0.03593 -0.17279 1.38864 A2 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A3 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A4 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A5 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A6 1.88468 0.00008 0.01859 0.01863 0.02384 1.90852 A7 1.56143 0.00004 -0.02417 -0.03593 -0.17279 1.38864 A8 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A9 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A10 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A11 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A12 1.88468 0.00008 0.01859 0.01863 0.02384 1.90852 A13 1.56143 0.00004 -0.02417 -0.03593 -0.17279 1.38864 A14 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A15 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A16 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A17 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A18 1.88468 0.00008 0.01859 0.01863 0.02384 1.90852 A19 1.56143 0.00004 -0.02417 -0.03593 -0.17279 1.38864 A20 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A21 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A22 1.97612 -0.00029 -0.05636 -0.05230 -0.11420 1.86192 A23 2.02674 0.00021 0.05393 0.05504 0.15972 2.18646 A24 1.88468 0.00008 0.01859 0.01863 0.02384 1.90852 D1 -0.19292 0.00036 -0.26676 -0.36788 -0.61185 -0.80478 D2 1.81693 0.00000 -0.35170 -0.45254 -0.79876 1.01817 D3 -2.27103 0.00004 -0.32901 -0.42530 -0.73434 -3.00537 D4 1.81693 0.00000 -0.35170 -0.45254 -0.79876 1.01817 D5 -2.45640 -0.00035 -0.43664 -0.53720 -0.98567 2.84112 D6 -0.26118 -0.00032 -0.41395 -0.50996 -0.92125 -1.18243 D7 -2.27103 0.00004 -0.32901 -0.42530 -0.73434 -3.00537 D8 -0.26118 -0.00032 -0.41395 -0.50996 -0.92125 -1.18243 D9 1.93404 -0.00028 -0.39126 -0.48272 -0.85682 1.07722 D10 0.19292 -0.00036 0.26676 0.36788 0.61185 0.80478 D11 -1.81693 0.00000 0.35170 0.45254 0.79876 -1.01817 D12 2.27103 -0.00004 0.32901 0.42530 0.73434 3.00537 D13 -1.81693 0.00000 0.35170 0.45254 0.79876 -1.01817 D14 2.45640 0.00035 0.43664 0.53720 0.98567 -2.84112 D15 0.26118 0.00032 0.41395 0.50996 0.92125 1.18243 D16 2.27103 -0.00004 0.32901 0.42530 0.73434 3.00537 D17 0.26118 0.00032 0.41395 0.50996 0.92125 1.18243 D18 -1.93404 0.00028 0.39126 0.48272 0.85682 -1.07722 D19 0.19292 -0.00036 0.26676 0.36788 0.61185 0.80478 D20 2.27103 -0.00004 0.32901 0.42530 0.73434 3.00537 D21 -1.81693 0.00000 0.35170 0.45254 0.79876 -1.01817 D22 -1.81693 0.00000 0.35170 0.45254 0.79876 -1.01817 D23 0.26118 0.00032 0.41395 0.50996 0.92125 1.18243 D24 2.45640 0.00035 0.43664 0.53720 0.98567 -2.84112 D25 2.27103 -0.00004 0.32901 0.42530 0.73434 3.00537 D26 -1.93404 0.00028 0.39126 0.48272 0.85682 -1.07722 D27 0.26118 0.00032 0.41395 0.50996 0.92125 1.18243 D28 -0.19292 0.00036 -0.26676 -0.36788 -0.61185 -0.80478 D29 1.81693 0.00000 -0.35170 -0.45254 -0.79876 1.01817 D30 -2.27103 0.00004 -0.32901 -0.42530 -0.73434 -3.00537 D31 -2.27103 0.00004 -0.32901 -0.42530 -0.73434 -3.00537 D32 -0.26118 -0.00032 -0.41395 -0.50996 -0.92125 -1.18243 D33 1.93404 -0.00028 -0.39126 -0.48272 -0.85682 1.07722 D34 1.81693 0.00000 -0.35170 -0.45254 -0.79876 1.01817 D35 -2.45640 -0.00035 -0.43664 -0.53720 -0.98567 2.84112 D36 -0.26118 -0.00032 -0.41395 -0.50996 -0.92125 -1.18243 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 1.663820 0.001800 NO RMS Displacement 0.564776 0.001200 NO Predicted change in Energy=-6.391118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096355 -0.278803 0.060720 2 6 0 0.060478 0.288718 1.499547 3 6 0 1.499150 -0.278803 1.457920 4 6 0 1.452105 0.465374 0.102347 5 1 0 1.232058 1.497014 0.323276 6 1 0 2.214667 0.417578 -0.663268 7 1 0 2.249622 -0.135357 2.223536 8 1 0 1.410771 -1.329941 1.236992 9 1 0 0.147625 1.359354 1.412051 10 1 0 -0.683947 0.049621 2.246953 11 1 0 0.317635 -1.329941 0.148216 12 1 0 -0.672253 -0.135357 -0.686686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547123 0.000000 3 C 1.979900 1.547123 0.000000 4 C 1.547123 1.979900 1.547123 0.000000 5 H 2.124213 2.053337 2.124213 1.077735 0.000000 6 H 2.344430 3.055308 2.344430 1.081643 1.761810 7 H 3.055308 2.344430 1.081643 2.344430 2.703897 8 H 2.053337 2.124213 1.077735 2.124213 2.976322 9 H 2.124213 1.077735 2.124213 2.053337 1.542847 10 H 2.344430 1.081643 2.344430 3.055308 3.076777 11 H 1.077735 2.124213 2.053337 2.124213 2.976322 12 H 1.081643 2.344430 3.055308 2.344430 2.703897 6 7 8 9 10 6 H 0.000000 7 H 2.939489 0.000000 8 H 2.703897 1.761810 0.000000 9 H 3.076777 2.703897 2.976322 0.000000 10 H 4.123924 2.939489 2.703897 1.761810 0.000000 11 H 2.703897 3.076777 1.542847 2.976322 2.703897 12 H 2.939489 4.123924 3.076777 2.703897 2.939489 11 12 11 H 0.000000 12 H 1.761810 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.989950 0.329237 2 6 0 0.989950 0.000000 -0.329237 3 6 0 0.000000 -0.989950 0.329237 4 6 0 -0.989950 0.000000 -0.329237 5 1 0 -0.771424 0.000000 -1.384585 6 1 0 -2.061962 0.000000 -0.185217 7 1 0 0.000000 -2.061962 0.185217 8 1 0 0.000000 -0.771424 1.384585 9 1 0 0.771424 0.000000 -1.384585 10 1 0 2.061962 0.000000 -0.185217 11 1 0 0.000000 0.771424 1.384585 12 1 0 0.000000 2.061962 0.185217 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9013974 10.9013974 7.5906833 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.9862423646 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (E) (E) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.141447039 A.U. after 11 cycles Convg = 0.2227D-08 -V/T = 2.0073 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 -0.021401339 0.029696484 -0.017561280 2 6 -0.017491237 -0.032155173 0.017561278 3 6 0.017646667 0.029696484 0.021330987 4 6 0.021245908 -0.027237795 -0.021330985 5 1 0.013793509 0.010381732 -0.013848744 6 1 0.007113933 -0.012058714 -0.007142420 7 1 0.005538725 0.012858582 0.007142420 8 1 0.014991085 -0.008562044 0.013848745 9 1 -0.014876050 0.006742356 0.014935619 10 1 -0.005488160 -0.013658451 0.005510136 11 1 -0.013908544 -0.008562044 -0.014935621 12 1 -0.007164498 0.012858582 -0.005510137 ------------------------------------------------------------------- Cartesian Forces: Max 0.032155173 RMS 0.016279369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029155112 RMS 0.013031367 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 7.11D-02 DEPred=-6.39D-03 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.00D+00 DXMaxT set to 3.41D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69636. Iteration 1 RMS(Cart)= 0.15544627 RMS(Int)= 0.26418637 Iteration 2 RMS(Cart)= 0.14458250 RMS(Int)= 0.12201536 Iteration 3 RMS(Cart)= 0.11116611 RMS(Int)= 0.00952940 Iteration 4 RMS(Cart)= 0.00684377 RMS(Int)= 0.00695923 Iteration 5 RMS(Cart)= 0.00001714 RMS(Int)= 0.00695920 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00695920 ClnCor: largest displacement from symmetrization is 1.76D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92364 0.02916 0.01083 0.00000 0.01083 2.93447 R2 2.92364 0.02916 0.01083 0.00000 0.01083 2.93447 R3 2.03662 0.00428 0.02064 0.00000 0.02064 2.05726 R4 2.04401 0.01060 0.01591 0.00000 0.01591 2.05992 R5 2.92364 0.02916 0.01083 0.00000 0.01083 2.93447 R6 2.03662 0.00428 0.02064 0.00000 0.02064 2.05726 R7 2.04401 0.01060 0.01591 0.00000 0.01591 2.05992 R8 2.92364 0.02916 0.01083 0.00000 0.01083 2.93447 R9 2.04401 0.01060 0.01591 0.00000 0.01591 2.05992 R10 2.03662 0.00428 0.02064 0.00000 0.02064 2.05726 R11 2.03662 0.00428 0.02064 0.00000 0.02064 2.05726 R12 2.04401 0.01060 0.01591 0.00000 0.01591 2.05992 A1 1.38864 0.01198 0.12032 0.00000 0.14544 1.53409 A2 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A3 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A4 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A5 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A6 1.90852 -0.00094 -0.01660 0.00000 -0.01359 1.89494 A7 1.38864 0.01198 0.12032 0.00000 0.14544 1.53409 A8 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A9 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A10 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A11 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A12 1.90852 -0.00094 -0.01660 0.00000 -0.01359 1.89494 A13 1.38864 0.01198 0.12032 0.00000 0.14544 1.53409 A14 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A15 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A16 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A17 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A18 1.90852 -0.00094 -0.01660 0.00000 -0.01359 1.89494 A19 1.38864 0.01198 0.12032 0.00000 0.14544 1.53409 A20 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A21 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A22 1.86192 -0.00810 0.07953 0.00000 0.07904 1.94096 A23 2.18646 0.00256 -0.11122 0.00000 -0.12088 2.06558 A24 1.90852 -0.00094 -0.01660 0.00000 -0.01359 1.89494 D1 -0.80478 0.02344 0.42607 0.00000 0.42622 -0.37856 D2 1.01817 0.01899 0.55623 0.00000 0.55745 1.57562 D3 -3.00537 0.01060 0.51137 0.00000 0.50906 -2.49632 D4 1.01817 0.01899 0.55623 0.00000 0.55745 1.57562 D5 2.84112 0.01454 0.68638 0.00000 0.68869 -2.75338 D6 -1.18243 0.00615 0.64152 0.00000 0.64029 -0.54214 D7 -3.00537 0.01060 0.51137 0.00000 0.50906 -2.49632 D8 -1.18243 0.00615 0.64152 0.00000 0.64029 -0.54214 D9 1.07722 -0.00225 0.59666 0.00000 0.59190 1.66911 D10 0.80478 -0.02344 -0.42607 0.00000 -0.42622 0.37856 D11 -1.01817 -0.01899 -0.55623 0.00000 -0.55745 -1.57562 D12 3.00537 -0.01060 -0.51137 0.00000 -0.50906 2.49632 D13 -1.01817 -0.01899 -0.55623 0.00000 -0.55745 -1.57562 D14 -2.84112 -0.01454 -0.68638 0.00000 -0.68869 2.75338 D15 1.18243 -0.00615 -0.64152 0.00000 -0.64029 0.54214 D16 3.00537 -0.01060 -0.51137 0.00000 -0.50906 2.49632 D17 1.18243 -0.00615 -0.64152 0.00000 -0.64029 0.54214 D18 -1.07722 0.00225 -0.59666 0.00000 -0.59190 -1.66911 D19 0.80478 -0.02344 -0.42607 0.00000 -0.42622 0.37856 D20 3.00537 -0.01060 -0.51137 0.00000 -0.50906 2.49632 D21 -1.01817 -0.01899 -0.55623 0.00000 -0.55745 -1.57562 D22 -1.01817 -0.01899 -0.55623 0.00000 -0.55745 -1.57562 D23 1.18243 -0.00615 -0.64152 0.00000 -0.64029 0.54214 D24 -2.84112 -0.01454 -0.68638 0.00000 -0.68869 2.75338 D25 3.00537 -0.01060 -0.51137 0.00000 -0.50906 2.49632 D26 -1.07722 0.00225 -0.59666 0.00000 -0.59190 -1.66911 D27 1.18243 -0.00615 -0.64152 0.00000 -0.64029 0.54214 D28 -0.80478 0.02344 0.42607 0.00000 0.42622 -0.37856 D29 1.01817 0.01899 0.55623 0.00000 0.55745 1.57562 D30 -3.00537 0.01060 0.51137 0.00000 0.50906 -2.49632 D31 -3.00537 0.01060 0.51137 0.00000 0.50906 -2.49632 D32 -1.18243 0.00615 0.64152 0.00000 0.64029 -0.54214 D33 1.07722 -0.00225 0.59666 0.00000 0.59190 1.66911 D34 1.01817 0.01899 0.55623 0.00000 0.55745 1.57562 D35 2.84112 0.01454 0.68638 0.00000 0.68869 -2.75338 D36 -1.18243 0.00615 0.64152 0.00000 0.64029 -0.54214 Item Value Threshold Converged? Maximum Force 0.029155 0.000450 NO RMS Force 0.013031 0.000300 NO Maximum Displacement 1.207565 0.001800 NO RMS Displacement 0.403928 0.001200 NO Predicted change in Energy=-8.118106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022821 -0.099027 0.010209 2 6 0 0.010169 0.101113 1.550058 3 6 0 1.549955 -0.099027 1.531252 4 6 0 1.525145 0.293427 0.029016 5 1 0 1.653445 1.366796 -0.099799 6 1 0 2.203178 -0.221438 -0.651733 7 1 0 2.157752 0.497125 2.212001 8 1 0 1.812405 -1.147693 1.660067 9 1 0 -0.250720 1.125077 1.811992 10 1 0 -0.592491 -0.576327 2.155131 11 1 0 -0.107041 -1.147693 -0.251724 12 1 0 -0.660351 0.497125 -0.594863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552852 0.000000 3 C 2.155390 1.552852 0.000000 4 C 1.552852 2.155390 1.552852 0.000000 5 H 2.195376 2.650347 2.195376 1.088657 0.000000 6 H 2.281909 3.124294 2.281909 1.090062 1.768990 7 H 3.124294 2.281909 1.090062 2.281909 2.520927 8 H 2.650347 2.195376 1.088657 2.195376 3.073280 9 H 2.195376 1.088657 2.195376 2.650347 2.709099 10 H 2.281909 1.090062 2.281909 3.124294 3.728895 11 H 1.088657 2.195376 2.650347 2.195376 3.073280 12 H 1.090062 2.281909 3.124294 2.281909 2.520927 6 7 8 9 10 6 H 0.000000 7 H 2.952858 0.000000 8 H 2.520927 1.768990 0.000000 9 H 3.728895 2.520927 3.073280 0.000000 10 H 3.977461 2.952858 2.520927 1.768990 0.000000 11 H 2.520927 3.728895 2.709099 3.073280 2.520927 12 H 2.952858 3.977461 3.728895 2.520927 2.952858 11 12 11 H 0.000000 12 H 1.768990 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.077695 0.148742 2 6 0 1.077695 0.000000 -0.148742 3 6 0 0.000000 -1.077695 0.148742 4 6 0 -1.077695 0.000000 -0.148742 5 1 0 -1.354549 0.000000 -1.201607 6 1 0 -1.988730 0.000000 0.449798 7 1 0 0.000000 -1.988730 -0.449798 8 1 0 0.000000 -1.354549 1.201607 9 1 0 1.354549 0.000000 -1.201607 10 1 0 1.988730 0.000000 0.449798 11 1 0 0.000000 1.354549 1.201607 12 1 0 0.000000 1.988730 -0.449798 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6974904 10.6974904 6.3899933 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.1298919223 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B1) (E) (E) Virtual (B2) (A1) (E) (E) (A1) (B2) (A2) (B2) (E) (E) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) (B2) (B2) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A2) (E) (E) (A1) (B1) (B1) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (E) (E) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.212715314 A.U. after 11 cycles Convg = 0.3737D-08 -V/T = 2.0098 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 0.002018845 0.004356443 0.002561603 2 6 0.002551386 -0.004067525 -0.002561603 3 6 -0.002569651 0.004356443 -0.002008591 4 6 -0.002000580 -0.004645361 0.002008591 5 1 0.000513028 0.004626627 -0.000515083 6 1 0.002007443 -0.001937669 -0.002015482 7 1 0.001747448 0.002175044 0.002015482 8 1 0.001091582 -0.004525188 0.000515083 9 1 -0.001085170 0.004423748 0.001089515 10 1 -0.001732442 -0.002412418 0.001739379 11 1 -0.000519441 -0.004525188 -0.001089515 12 1 -0.002022449 0.002175044 -0.001739379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645361 RMS 0.002654072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004683061 RMS 0.001392652 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.02233 0.02233 0.03156 0.04642 Eigenvalues --- 0.04647 0.04647 0.04703 0.04959 0.05032 Eigenvalues --- 0.06279 0.06279 0.06507 0.07098 0.07803 Eigenvalues --- 0.07803 0.08769 0.21240 0.24715 0.24715 Eigenvalues --- 0.25678 0.27208 0.33340 0.33340 0.33340 Eigenvalues --- 0.33379 0.33379 0.33379 0.34148 0.56526 RFO step: Lambda=-2.11206448D-04 EMin= 1.30183277D-03 Quartic linear search produced a step of -0.35731. Iteration 1 RMS(Cart)= 0.05401104 RMS(Int)= 0.00138842 Iteration 2 RMS(Cart)= 0.00147260 RMS(Int)= 0.00055220 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00055220 ClnCor: largest displacement from symmetrization is 9.67D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93447 0.00020 0.00169 -0.00023 0.00146 2.93593 R2 2.93447 0.00020 0.00169 -0.00023 0.00146 2.93593 R3 2.05726 0.00468 0.00322 0.00658 0.00980 2.06706 R4 2.05992 0.00342 0.00248 0.00496 0.00744 2.06736 R5 2.93447 0.00020 0.00169 -0.00023 0.00146 2.93593 R6 2.05726 0.00468 0.00322 0.00658 0.00980 2.06706 R7 2.05992 0.00342 0.00248 0.00496 0.00744 2.06736 R8 2.93447 0.00020 0.00169 -0.00023 0.00146 2.93593 R9 2.05992 0.00342 0.00248 0.00496 0.00744 2.06736 R10 2.05726 0.00468 0.00322 0.00658 0.00980 2.06706 R11 2.05726 0.00468 0.00322 0.00658 0.00980 2.06706 R12 2.05992 0.00342 0.00248 0.00496 0.00744 2.06736 A1 1.53409 0.00013 0.00977 0.00033 0.01221 1.54630 A2 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A3 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A4 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A5 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A6 1.89494 0.00016 -0.00366 0.00224 -0.00131 1.89362 A7 1.53409 0.00013 0.00977 0.00033 0.01221 1.54630 A8 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A9 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A10 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A11 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A12 1.89494 0.00016 -0.00366 0.00224 -0.00131 1.89362 A13 1.53409 0.00013 0.00977 0.00033 0.01221 1.54630 A14 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A15 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A16 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A17 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A18 1.89494 0.00016 -0.00366 0.00224 -0.00131 1.89362 A19 1.53409 0.00013 0.00977 0.00033 0.01221 1.54630 A20 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A21 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A22 1.94096 -0.00033 0.01256 -0.00812 0.00442 1.94538 A23 2.06558 0.00015 -0.01388 0.00596 -0.00858 2.05700 A24 1.89494 0.00016 -0.00366 0.00224 -0.00131 1.89362 D1 -0.37856 0.00067 0.06633 0.00167 0.06804 -0.31052 D2 1.57562 0.00032 0.08622 -0.00792 0.07838 1.65400 D3 -2.49632 0.00036 0.08050 -0.00722 0.07315 -2.42317 D4 1.57562 0.00032 0.08622 -0.00792 0.07838 1.65400 D5 -2.75338 -0.00003 0.10611 -0.01750 0.08872 -2.66467 D6 -0.54214 0.00002 0.10039 -0.01681 0.08349 -0.45865 D7 -2.49632 0.00036 0.08050 -0.00722 0.07315 -2.42317 D8 -0.54214 0.00002 0.10039 -0.01681 0.08349 -0.45865 D9 1.66911 0.00006 0.09466 -0.01611 0.07825 1.74736 D10 0.37856 -0.00067 -0.06633 -0.00167 -0.06804 0.31052 D11 -1.57562 -0.00032 -0.08622 0.00792 -0.07838 -1.65400 D12 2.49632 -0.00036 -0.08050 0.00722 -0.07315 2.42317 D13 -1.57562 -0.00032 -0.08622 0.00792 -0.07838 -1.65400 D14 2.75338 0.00003 -0.10611 0.01750 -0.08872 2.66467 D15 0.54214 -0.00002 -0.10039 0.01681 -0.08349 0.45865 D16 2.49632 -0.00036 -0.08050 0.00722 -0.07315 2.42317 D17 0.54214 -0.00002 -0.10039 0.01681 -0.08349 0.45865 D18 -1.66911 -0.00006 -0.09466 0.01611 -0.07825 -1.74736 D19 0.37856 -0.00067 -0.06633 -0.00167 -0.06804 0.31052 D20 2.49632 -0.00036 -0.08050 0.00722 -0.07315 2.42317 D21 -1.57562 -0.00032 -0.08622 0.00792 -0.07838 -1.65400 D22 -1.57562 -0.00032 -0.08622 0.00792 -0.07838 -1.65400 D23 0.54214 -0.00002 -0.10039 0.01681 -0.08349 0.45865 D24 2.75338 0.00003 -0.10611 0.01750 -0.08872 2.66467 D25 2.49632 -0.00036 -0.08050 0.00722 -0.07315 2.42317 D26 -1.66911 -0.00006 -0.09466 0.01611 -0.07825 -1.74736 D27 0.54214 -0.00002 -0.10039 0.01681 -0.08349 0.45865 D28 -0.37856 0.00067 0.06633 0.00167 0.06804 -0.31052 D29 1.57562 0.00032 0.08622 -0.00792 0.07838 1.65400 D30 -2.49632 0.00036 0.08050 -0.00722 0.07315 -2.42317 D31 -2.49632 0.00036 0.08050 -0.00722 0.07315 -2.42317 D32 -0.54214 0.00002 0.10039 -0.01681 0.08349 -0.45865 D33 1.66911 0.00006 0.09466 -0.01611 0.07825 1.74736 D34 1.57562 0.00032 0.08622 -0.00792 0.07838 1.65400 D35 -2.75338 -0.00003 0.10611 -0.01750 0.08872 -2.66467 D36 -0.54214 0.00002 0.10039 -0.01681 0.08349 -0.45865 Item Value Threshold Converged? Maximum Force 0.004683 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.156816 0.001800 NO RMS Displacement 0.053850 0.001200 NO Predicted change in Energy=-5.691133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015908 -0.071979 0.006744 2 6 0 0.006717 0.073409 1.553524 3 6 0 1.553448 -0.071979 1.538151 4 6 0 1.532016 0.267034 0.022116 5 1 0 1.705578 1.332868 -0.152140 6 1 0 2.190344 -0.304422 -0.638848 7 1 0 2.134570 0.577832 2.199115 8 1 0 1.859850 -1.107471 1.712408 9 1 0 -0.297767 1.078559 1.859227 10 1 0 -0.569452 -0.654756 2.132000 11 1 0 -0.159572 -1.107471 -0.298959 12 1 0 -0.647373 0.577832 -0.571733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553625 0.000000 3 C 2.170078 1.553625 0.000000 4 C 1.553625 2.170078 1.553625 0.000000 5 H 2.203140 2.716920 2.203140 1.093842 0.000000 6 H 2.280130 3.117287 2.280130 1.093997 1.775556 7 H 3.117287 2.280130 1.093997 2.280130 2.506495 8 H 2.716920 2.203140 1.093842 2.203140 3.074995 9 H 2.203140 1.093842 2.203140 2.716920 2.850204 10 H 2.280130 1.093997 2.280130 3.117287 3.787309 11 H 1.093842 2.203140 2.716920 2.203140 3.074995 12 H 1.093997 2.280130 3.117287 2.280130 2.506495 6 7 8 9 10 6 H 0.000000 7 H 2.972459 0.000000 8 H 2.506495 1.775556 0.000000 9 H 3.787309 2.506495 3.074995 0.000000 10 H 3.926424 2.972459 2.506495 1.775556 0.000000 11 H 2.506495 3.787309 2.850204 3.074995 2.506495 12 H 2.972459 3.926424 3.787309 2.506495 2.972459 11 12 11 H 0.000000 12 H 1.775556 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.085039 0.121586 2 6 0 1.085039 0.000000 -0.121586 3 6 0 0.000000 -1.085039 0.121586 4 6 0 -1.085039 0.000000 -0.121586 5 1 0 -1.425102 0.000000 -1.161224 6 1 0 -1.963212 0.000000 0.530827 7 1 0 0.000000 -1.963212 -0.530827 8 1 0 0.000000 -1.425102 1.161224 9 1 0 1.425102 0.000000 -1.161224 10 1 0 1.963212 0.000000 0.530827 11 1 0 0.000000 1.425102 1.161224 12 1 0 0.000000 1.963212 -0.530827 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6621699 10.6621699 6.2986917 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.7237437778 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (B1) (E) (E) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (A1) (E) (E) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=5314855. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.213129749 A.U. after 9 cycles Convg = 0.6192D-08 -V/T = 2.0101 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 0.000922561 -0.000624678 0.000839900 2 6 0.000836550 0.000735884 -0.000839900 3 6 -0.000843580 -0.000624678 -0.000919198 4 6 -0.000915531 0.000513471 0.000919197 5 1 0.000459701 0.001121349 -0.000461541 6 1 0.000338809 -0.000331472 -0.000340166 7 1 0.000294369 0.000371500 0.000340166 8 1 0.000597254 -0.001054531 0.000461541 9 1 -0.000593030 0.000987713 0.000595405 10 1 -0.000291839 -0.000411528 0.000293007 11 1 -0.000463925 -0.001054531 -0.000595405 12 1 -0.000341340 0.000371500 -0.000293007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121349 RMS 0.000664072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001239105 RMS 0.000358525 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.14D-04 DEPred=-5.69D-04 R= 7.28D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.7414D-01 1.4204D+00 Trust test= 7.28D-01 RLast= 4.73D-01 DXMaxT set to 5.74D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.02231 0.02231 0.03236 0.04727 Eigenvalues --- 0.04731 0.04731 0.04779 0.04988 0.05147 Eigenvalues --- 0.06243 0.06243 0.06372 0.07262 0.07832 Eigenvalues --- 0.07832 0.08865 0.21259 0.24896 0.24896 Eigenvalues --- 0.26051 0.27208 0.33340 0.33340 0.33340 Eigenvalues --- 0.33379 0.33379 0.33379 0.34058 0.44972 RFO step: Lambda=-3.48724653D-05 EMin= 2.16169230D-03 Quartic linear search produced a step of -0.00458. Iteration 1 RMS(Cart)= 0.00152725 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 ClnCor: largest displacement from symmetrization is 6.22D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93593 0.00007 -0.00001 0.00050 0.00049 2.93642 R2 2.93593 0.00007 -0.00001 0.00050 0.00049 2.93642 R3 2.06706 0.00124 -0.00004 0.00215 0.00210 2.06916 R4 2.06736 0.00058 -0.00003 0.00125 0.00121 2.06857 R5 2.93593 0.00007 -0.00001 0.00050 0.00049 2.93642 R6 2.06706 0.00124 -0.00004 0.00215 0.00210 2.06916 R7 2.06736 0.00058 -0.00003 0.00125 0.00121 2.06857 R8 2.93593 0.00007 -0.00001 0.00050 0.00049 2.93642 R9 2.06736 0.00058 -0.00003 0.00125 0.00121 2.06857 R10 2.06706 0.00124 -0.00004 0.00215 0.00210 2.06916 R11 2.06706 0.00124 -0.00004 0.00215 0.00210 2.06916 R12 2.06736 0.00058 -0.00003 0.00125 0.00121 2.06857 A1 1.54630 -0.00006 -0.00006 -0.00064 -0.00069 1.54561 A2 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A3 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A4 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A5 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A6 1.89362 -0.00013 0.00001 -0.00097 -0.00096 1.89267 A7 1.54630 -0.00006 -0.00006 -0.00064 -0.00069 1.54561 A8 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A9 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A10 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A11 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A12 1.89362 -0.00013 0.00001 -0.00097 -0.00096 1.89267 A13 1.54630 -0.00006 -0.00006 -0.00064 -0.00069 1.54561 A14 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A15 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A16 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A17 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A18 1.89362 -0.00013 0.00001 -0.00097 -0.00096 1.89267 A19 1.54630 -0.00006 -0.00006 -0.00064 -0.00069 1.54561 A20 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A21 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A22 1.94538 0.00024 -0.00002 0.00309 0.00307 1.94845 A23 2.05700 -0.00012 0.00004 -0.00200 -0.00197 2.05503 A24 1.89362 -0.00013 0.00001 -0.00097 -0.00096 1.89267 D1 -0.31052 -0.00037 -0.00031 -0.00396 -0.00427 -0.31479 D2 1.65400 -0.00009 -0.00036 -0.00045 -0.00081 1.65319 D3 -2.42317 -0.00015 -0.00033 -0.00066 -0.00100 -2.42417 D4 1.65400 -0.00009 -0.00036 -0.00045 -0.00081 1.65319 D5 -2.66467 0.00018 -0.00041 0.00306 0.00266 -2.66201 D6 -0.45865 0.00012 -0.00038 0.00285 0.00247 -0.45619 D7 -2.42317 -0.00015 -0.00033 -0.00066 -0.00100 -2.42417 D8 -0.45865 0.00012 -0.00038 0.00285 0.00247 -0.45619 D9 1.74736 0.00006 -0.00036 0.00263 0.00227 1.74964 D10 0.31052 0.00037 0.00031 0.00396 0.00427 0.31479 D11 -1.65400 0.00009 0.00036 0.00045 0.00081 -1.65319 D12 2.42317 0.00015 0.00033 0.00066 0.00100 2.42417 D13 -1.65400 0.00009 0.00036 0.00045 0.00081 -1.65319 D14 2.66467 -0.00018 0.00041 -0.00306 -0.00266 2.66201 D15 0.45865 -0.00012 0.00038 -0.00285 -0.00247 0.45619 D16 2.42317 0.00015 0.00033 0.00066 0.00100 2.42417 D17 0.45865 -0.00012 0.00038 -0.00285 -0.00247 0.45619 D18 -1.74736 -0.00006 0.00036 -0.00263 -0.00227 -1.74964 D19 0.31052 0.00037 0.00031 0.00396 0.00427 0.31479 D20 2.42317 0.00015 0.00033 0.00066 0.00100 2.42417 D21 -1.65400 0.00009 0.00036 0.00045 0.00081 -1.65319 D22 -1.65400 0.00009 0.00036 0.00045 0.00081 -1.65319 D23 0.45865 -0.00012 0.00038 -0.00285 -0.00247 0.45619 D24 2.66467 -0.00018 0.00041 -0.00306 -0.00266 2.66201 D25 2.42317 0.00015 0.00033 0.00066 0.00100 2.42417 D26 -1.74736 -0.00006 0.00036 -0.00263 -0.00227 -1.74964 D27 0.45865 -0.00012 0.00038 -0.00285 -0.00247 0.45619 D28 -0.31052 -0.00037 -0.00031 -0.00396 -0.00427 -0.31479 D29 1.65400 -0.00009 -0.00036 -0.00045 -0.00081 1.65319 D30 -2.42317 -0.00015 -0.00033 -0.00066 -0.00100 -2.42417 D31 -2.42317 -0.00015 -0.00033 -0.00066 -0.00100 -2.42417 D32 -0.45865 0.00012 -0.00038 0.00285 0.00247 -0.45619 D33 1.74736 0.00006 -0.00036 0.00263 0.00227 1.74964 D34 1.65400 -0.00009 -0.00036 -0.00045 -0.00081 1.65319 D35 -2.66467 0.00018 -0.00041 0.00306 0.00266 -2.66201 D36 -0.45865 0.00012 -0.00038 0.00285 0.00247 -0.45619 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.004603 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-1.745782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016160 -0.073693 0.006778 2 6 0 0.006751 0.075141 1.553490 3 6 0 1.553413 -0.073693 1.537900 4 6 0 1.531766 0.268730 0.022368 5 1 0 1.706550 1.335304 -0.153116 6 1 0 2.190305 -0.303466 -0.638808 7 1 0 2.134652 0.576879 2.199076 8 1 0 1.861121 -1.109765 1.713383 9 1 0 -0.299029 1.080712 1.860494 10 1 0 -0.569534 -0.653806 2.132082 11 1 0 -0.160552 -1.109765 -0.300226 12 1 0 -0.647334 0.576879 -0.571814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553885 0.000000 3 C 2.169673 1.553885 0.000000 4 C 1.553885 2.169673 1.553885 0.000000 5 H 2.206413 2.718424 2.206413 1.094954 0.000000 6 H 2.279580 3.117278 2.279580 1.094640 1.776369 7 H 3.117278 2.279580 1.094640 2.279580 2.508244 8 H 2.718424 2.206413 1.094954 2.206413 3.079948 9 H 2.206413 1.094954 2.206413 2.718424 2.853381 10 H 2.279580 1.094640 2.279580 3.117278 3.789359 11 H 1.094954 2.206413 2.718424 2.206413 3.079948 12 H 1.094640 2.279580 3.117278 2.279580 2.508244 6 7 8 9 10 6 H 0.000000 7 H 2.971816 0.000000 8 H 2.508244 1.776369 0.000000 9 H 3.789359 2.508244 3.079948 0.000000 10 H 3.926484 2.971816 2.508244 1.776369 0.000000 11 H 2.508244 3.789359 2.853381 3.079948 2.508244 12 H 2.971816 3.926484 3.789359 2.508244 2.971816 11 12 11 H 0.000000 12 H 1.776369 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.084836 0.123306 2 6 0 1.084836 0.000000 -0.123306 3 6 0 0.000000 -1.084836 0.123306 4 6 0 -1.084836 0.000000 -0.123306 5 1 0 -1.426691 0.000000 -1.163527 6 1 0 -1.963242 0.000000 0.529871 7 1 0 0.000000 -1.963242 -0.529871 8 1 0 0.000000 -1.426691 1.163527 9 1 0 1.426691 0.000000 -1.163527 10 1 0 1.963242 0.000000 0.529871 11 1 0 0.000000 1.426691 1.163527 12 1 0 0.000000 1.963242 -0.529871 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6539588 10.6539588 6.2988786 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.6798546104 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) 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. Keep R1 ints in memory in canonical form, NReq=5314855. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -157.213149951 A.U. after 6 cycles Convg = 0.7729D-08 -V/T = 2.0102 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 0.000389656 0.000302960 0.000426407 2 6 0.000424706 -0.000251478 -0.000426407 3 6 -0.000427961 0.000302960 -0.000387949 4 6 -0.000386402 -0.000354442 0.000387949 5 1 0.000104779 0.000408787 -0.000105198 6 1 0.000175577 -0.000052779 -0.000176280 7 1 0.000167533 0.000074470 0.000176280 8 1 0.000155424 -0.000392338 0.000105198 9 1 -0.000154384 0.000375889 0.000155002 10 1 -0.000166162 -0.000096160 0.000166827 11 1 -0.000105819 -0.000392338 -0.000155002 12 1 -0.000176948 0.000074470 -0.000166827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427961 RMS 0.000274728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000431777 RMS 0.000120483 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.02D-05 DEPred=-1.75D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.79D-02 DXNew= 9.6558D-01 5.3675D-02 Trust test= 1.16D+00 RLast= 1.79D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00231 0.02234 0.02234 0.03233 0.04722 Eigenvalues --- 0.04727 0.04727 0.04770 0.05013 0.05539 Eigenvalues --- 0.06246 0.06246 0.06347 0.07321 0.07820 Eigenvalues --- 0.07820 0.08856 0.21253 0.24884 0.24884 Eigenvalues --- 0.26030 0.27168 0.32664 0.33340 0.33340 Eigenvalues --- 0.33340 0.33379 0.33379 0.33379 0.34332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.96919771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18772 -0.18772 Iteration 1 RMS(Cart)= 0.00265497 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93642 -0.00010 0.00009 -0.00061 -0.00052 2.93590 R2 2.93642 -0.00010 0.00009 -0.00061 -0.00052 2.93590 R3 2.06916 0.00043 0.00039 0.00102 0.00142 2.07058 R4 2.06857 0.00024 0.00023 0.00061 0.00084 2.06941 R5 2.93642 -0.00010 0.00009 -0.00061 -0.00052 2.93590 R6 2.06916 0.00043 0.00039 0.00102 0.00142 2.07058 R7 2.06857 0.00024 0.00023 0.00061 0.00084 2.06941 R8 2.93642 -0.00010 0.00009 -0.00061 -0.00052 2.93590 R9 2.06857 0.00024 0.00023 0.00061 0.00084 2.06941 R10 2.06916 0.00043 0.00039 0.00102 0.00142 2.07058 R11 2.06916 0.00043 0.00039 0.00102 0.00142 2.07058 R12 2.06857 0.00024 0.00023 0.00061 0.00084 2.06941 A1 1.54561 0.00000 -0.00013 -0.00032 -0.00046 1.54515 A2 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A3 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A4 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A5 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A6 1.89267 -0.00004 -0.00018 -0.00031 -0.00049 1.89217 A7 1.54561 0.00000 -0.00013 -0.00032 -0.00046 1.54515 A8 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A9 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A10 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A11 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A12 1.89267 -0.00004 -0.00018 -0.00031 -0.00049 1.89217 A13 1.54561 0.00000 -0.00013 -0.00032 -0.00046 1.54515 A14 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A15 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A16 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A17 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A18 1.89267 -0.00004 -0.00018 -0.00031 -0.00049 1.89217 A19 1.54561 0.00000 -0.00013 -0.00032 -0.00046 1.54515 A20 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A21 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A22 1.94845 0.00002 0.00058 -0.00097 -0.00039 1.94806 A23 2.05503 0.00001 -0.00037 0.00123 0.00087 2.05590 A24 1.89267 -0.00004 -0.00018 -0.00031 -0.00049 1.89217 D1 -0.31479 -0.00002 -0.00080 -0.00199 -0.00279 -0.31758 D2 1.65319 0.00000 -0.00015 -0.00331 -0.00346 1.64973 D3 -2.42417 -0.00003 -0.00019 -0.00359 -0.00378 -2.42794 D4 1.65319 0.00000 -0.00015 -0.00331 -0.00346 1.64973 D5 -2.66201 0.00003 0.00050 -0.00463 -0.00413 -2.66614 D6 -0.45619 -0.00001 0.00046 -0.00491 -0.00444 -0.46063 D7 -2.42417 -0.00003 -0.00019 -0.00359 -0.00378 -2.42794 D8 -0.45619 -0.00001 0.00046 -0.00491 -0.00444 -0.46063 D9 1.74964 -0.00004 0.00043 -0.00519 -0.00476 1.74488 D10 0.31479 0.00002 0.00080 0.00199 0.00279 0.31758 D11 -1.65319 0.00000 0.00015 0.00331 0.00346 -1.64973 D12 2.42417 0.00003 0.00019 0.00359 0.00378 2.42794 D13 -1.65319 0.00000 0.00015 0.00331 0.00346 -1.64973 D14 2.66201 -0.00003 -0.00050 0.00463 0.00413 2.66614 D15 0.45619 0.00001 -0.00046 0.00491 0.00444 0.46063 D16 2.42417 0.00003 0.00019 0.00359 0.00378 2.42794 D17 0.45619 0.00001 -0.00046 0.00491 0.00444 0.46063 D18 -1.74964 0.00004 -0.00043 0.00519 0.00476 -1.74488 D19 0.31479 0.00002 0.00080 0.00199 0.00279 0.31758 D20 2.42417 0.00003 0.00019 0.00359 0.00378 2.42794 D21 -1.65319 0.00000 0.00015 0.00331 0.00346 -1.64973 D22 -1.65319 0.00000 0.00015 0.00331 0.00346 -1.64973 D23 0.45619 0.00001 -0.00046 0.00491 0.00444 0.46063 D24 2.66201 -0.00003 -0.00050 0.00463 0.00413 2.66614 D25 2.42417 0.00003 0.00019 0.00359 0.00378 2.42794 D26 -1.74964 0.00004 -0.00043 0.00519 0.00476 -1.74488 D27 0.45619 0.00001 -0.00046 0.00491 0.00444 0.46063 D28 -0.31479 -0.00002 -0.00080 -0.00199 -0.00279 -0.31758 D29 1.65319 0.00000 -0.00015 -0.00331 -0.00346 1.64973 D30 -2.42417 -0.00003 -0.00019 -0.00359 -0.00378 -2.42794 D31 -2.42417 -0.00003 -0.00019 -0.00359 -0.00378 -2.42794 D32 -0.45619 -0.00001 0.00046 -0.00491 -0.00444 -0.46063 D33 1.74964 -0.00004 0.00043 -0.00519 -0.00476 1.74488 D34 1.65319 0.00000 -0.00015 -0.00331 -0.00346 1.64973 D35 -2.66201 0.00003 0.00050 -0.00463 -0.00413 -2.66614 D36 -0.45619 -0.00001 0.00046 -0.00491 -0.00444 -0.46063 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007224 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-2.481894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016544 -0.074779 0.007024 2 6 0 0.006996 0.076267 1.553244 3 6 0 1.553165 -0.074779 1.537516 4 6 0 1.531384 0.269776 0.022752 5 1 0 1.704234 1.337752 -0.150791 6 1 0 2.191486 -0.299644 -0.639994 7 1 0 2.136304 0.573236 2.200261 8 1 0 1.859132 -1.112485 1.711059 9 1 0 -0.297057 1.083704 1.858514 10 1 0 -0.571175 -0.650342 2.133730 11 1 0 -0.158220 -1.112485 -0.298247 12 1 0 -0.648526 0.573236 -0.573462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553610 0.000000 3 C 2.168781 1.553610 0.000000 4 C 1.553610 2.168781 1.553610 0.000000 5 H 2.206455 2.715824 2.206455 1.095704 0.000000 6 H 2.280255 3.118268 2.280255 1.095082 1.777020 7 H 3.118268 2.280255 1.095082 2.280255 2.509705 8 H 2.715824 2.206455 1.095704 2.206455 3.081256 9 H 2.206455 1.095704 2.206455 2.715824 2.847282 10 H 2.280255 1.095082 2.280255 3.118268 3.788012 11 H 1.095704 2.206455 2.715824 2.206455 3.081256 12 H 1.095082 2.280255 3.118268 2.280255 2.509705 6 7 8 9 10 6 H 0.000000 7 H 2.971870 0.000000 8 H 2.509705 1.777020 0.000000 9 H 3.788012 2.509705 3.081256 0.000000 10 H 3.930499 2.971870 2.509705 1.777020 0.000000 11 H 2.509705 3.788012 2.847282 3.081256 2.509705 12 H 2.971870 3.930499 3.788012 2.509705 2.971870 11 12 11 H 0.000000 12 H 1.777020 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.084390 0.124396 2 6 0 1.084390 0.000000 -0.124396 3 6 0 0.000000 -1.084390 0.124396 4 6 0 -1.084390 0.000000 -0.124396 5 1 0 -1.423641 0.000000 -1.166258 6 1 0 -1.965249 0.000000 0.526213 7 1 0 0.000000 -1.965249 -0.526213 8 1 0 0.000000 -1.423641 1.166258 9 1 0 1.423641 0.000000 -1.166258 10 1 0 1.965249 0.000000 0.526213 11 1 0 0.000000 1.423641 1.166258 12 1 0 0.000000 1.965249 -0.526213 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6543652 10.6543652 6.3027823 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.6817891200 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the read-write file. 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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) 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. Keep R1 ints in memory in canonical form, NReq=5314855. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -157.213152519 A.U. after 6 cycles Convg = 0.6336D-08 -V/T = 2.0102 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 0.000037770 0.000008243 0.000038662 2 6 0.000038508 -0.000003420 -0.000038662 3 6 -0.000038813 0.000008243 -0.000037616 4 6 -0.000037466 -0.000013065 0.000037616 5 1 0.000016174 -0.000031233 -0.000016238 6 1 -0.000010706 0.000048114 0.000010749 7 1 -0.000004562 -0.000049079 -0.000010749 8 1 0.000012112 0.000033021 0.000016238 9 1 -0.000011999 -0.000034809 0.000012047 10 1 0.000004501 0.000050044 -0.000004519 11 1 -0.000016287 0.000033021 -0.000012047 12 1 0.000010767 -0.000049079 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050044 RMS 0.000027959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037977 RMS 0.000015487 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.57D-06 DEPred=-2.48D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 2.41D-02 DXNew= 9.6558D-01 7.2179D-02 Trust test= 1.03D+00 RLast= 2.41D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00214 0.02233 0.02233 0.03230 0.04720 Eigenvalues --- 0.04724 0.04724 0.04769 0.05006 0.05361 Eigenvalues --- 0.06245 0.06245 0.06354 0.07143 0.07820 Eigenvalues --- 0.07820 0.08854 0.21251 0.24876 0.24876 Eigenvalues --- 0.26016 0.26741 0.33340 0.33340 0.33340 Eigenvalues --- 0.33379 0.33379 0.33379 0.34083 0.37531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.13078520D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03544 -0.03565 0.00020 Iteration 1 RMS(Cart)= 0.00047536 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.11D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93590 -0.00003 -0.00002 -0.00011 -0.00013 2.93577 R2 2.93590 -0.00003 -0.00002 -0.00011 -0.00013 2.93577 R3 2.07058 -0.00003 0.00005 -0.00007 -0.00002 2.07056 R4 2.06941 -0.00004 0.00003 -0.00011 -0.00008 2.06933 R5 2.93590 -0.00003 -0.00002 -0.00011 -0.00013 2.93577 R6 2.07058 -0.00003 0.00005 -0.00007 -0.00002 2.07056 R7 2.06941 -0.00004 0.00003 -0.00011 -0.00008 2.06933 R8 2.93590 -0.00003 -0.00002 -0.00011 -0.00013 2.93577 R9 2.06941 -0.00004 0.00003 -0.00011 -0.00008 2.06933 R10 2.07058 -0.00003 0.00005 -0.00007 -0.00002 2.07056 R11 2.07058 -0.00003 0.00005 -0.00007 -0.00002 2.07056 R12 2.06941 -0.00004 0.00003 -0.00011 -0.00008 2.06933 A1 1.54515 0.00000 -0.00002 -0.00007 -0.00009 1.54506 A2 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A3 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A4 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A5 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A6 1.89217 -0.00002 -0.00002 -0.00027 -0.00029 1.89189 A7 1.54515 0.00000 -0.00002 -0.00007 -0.00009 1.54506 A8 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A9 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A10 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A11 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A12 1.89217 -0.00002 -0.00002 -0.00027 -0.00029 1.89189 A13 1.54515 0.00000 -0.00002 -0.00007 -0.00009 1.54506 A14 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A15 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A16 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A17 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A18 1.89217 -0.00002 -0.00002 -0.00027 -0.00029 1.89189 A19 1.54515 0.00000 -0.00002 -0.00007 -0.00009 1.54506 A20 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A21 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A22 1.94806 0.00001 -0.00001 0.00005 0.00003 1.94809 A23 2.05590 0.00000 0.00003 0.00015 0.00018 2.05608 A24 1.89217 -0.00002 -0.00002 -0.00027 -0.00029 1.89189 D1 -0.31758 -0.00001 -0.00010 -0.00045 -0.00055 -0.31813 D2 1.64973 0.00000 -0.00012 -0.00042 -0.00054 1.64919 D3 -2.42794 -0.00001 -0.00013 -0.00063 -0.00076 -2.42870 D4 1.64973 0.00000 -0.00012 -0.00042 -0.00054 1.64919 D5 -2.66614 0.00001 -0.00015 -0.00039 -0.00054 -2.66668 D6 -0.46063 0.00000 -0.00016 -0.00060 -0.00076 -0.46139 D7 -2.42794 -0.00001 -0.00013 -0.00063 -0.00076 -2.42870 D8 -0.46063 0.00000 -0.00016 -0.00060 -0.00076 -0.46139 D9 1.74488 -0.00001 -0.00017 -0.00080 -0.00097 1.74391 D10 0.31758 0.00001 0.00010 0.00045 0.00055 0.31813 D11 -1.64973 0.00000 0.00012 0.00042 0.00054 -1.64919 D12 2.42794 0.00001 0.00013 0.00063 0.00076 2.42870 D13 -1.64973 0.00000 0.00012 0.00042 0.00054 -1.64919 D14 2.66614 -0.00001 0.00015 0.00039 0.00054 2.66668 D15 0.46063 0.00000 0.00016 0.00060 0.00076 0.46139 D16 2.42794 0.00001 0.00013 0.00063 0.00076 2.42870 D17 0.46063 0.00000 0.00016 0.00060 0.00076 0.46139 D18 -1.74488 0.00001 0.00017 0.00080 0.00097 -1.74391 D19 0.31758 0.00001 0.00010 0.00045 0.00055 0.31813 D20 2.42794 0.00001 0.00013 0.00063 0.00076 2.42870 D21 -1.64973 0.00000 0.00012 0.00042 0.00054 -1.64919 D22 -1.64973 0.00000 0.00012 0.00042 0.00054 -1.64919 D23 0.46063 0.00000 0.00016 0.00060 0.00076 0.46139 D24 2.66614 -0.00001 0.00015 0.00039 0.00054 2.66668 D25 2.42794 0.00001 0.00013 0.00063 0.00076 2.42870 D26 -1.74488 0.00001 0.00017 0.00080 0.00097 -1.74391 D27 0.46063 0.00000 0.00016 0.00060 0.00076 0.46139 D28 -0.31758 -0.00001 -0.00010 -0.00045 -0.00055 -0.31813 D29 1.64973 0.00000 -0.00012 -0.00042 -0.00054 1.64919 D30 -2.42794 -0.00001 -0.00013 -0.00063 -0.00076 -2.42870 D31 -2.42794 -0.00001 -0.00013 -0.00063 -0.00076 -2.42870 D32 -0.46063 0.00000 -0.00016 -0.00060 -0.00076 -0.46139 D33 1.74488 -0.00001 -0.00017 -0.00080 -0.00097 1.74391 D34 1.64973 0.00000 -0.00012 -0.00042 -0.00054 1.64919 D35 -2.66614 0.00001 -0.00015 -0.00039 -0.00054 -2.66668 D36 -0.46063 0.00000 -0.00016 -0.00060 -0.00076 -0.46139 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-7.537036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5536 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5536 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5536 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,8) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0957 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,4) 88.5305 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.6156 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.7943 -DE/DX = 0.0 ! ! A4 A(4,1,11) 111.6156 -DE/DX = 0.0 ! ! A5 A(4,1,12) 117.7943 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.4136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 88.5305 -DE/DX = 0.0 ! ! A8 A(1,2,9) 111.6156 -DE/DX = 0.0 ! ! A9 A(1,2,10) 117.7943 -DE/DX = 0.0 ! ! A10 A(3,2,9) 111.6156 -DE/DX = 0.0 ! ! A11 A(3,2,10) 117.7943 -DE/DX = 0.0 ! ! A12 A(9,2,10) 108.4136 -DE/DX = 0.0 ! ! A13 A(2,3,4) 88.5305 -DE/DX = 0.0 ! ! A14 A(2,3,7) 117.7943 -DE/DX = 0.0 ! ! A15 A(2,3,8) 111.6156 -DE/DX = 0.0 ! ! A16 A(4,3,7) 117.7943 -DE/DX = 0.0 ! ! A17 A(4,3,8) 111.6156 -DE/DX = 0.0 ! ! A18 A(7,3,8) 108.4136 -DE/DX = 0.0 ! ! A19 A(1,4,3) 88.5305 -DE/DX = 0.0 ! ! A20 A(1,4,5) 111.6156 -DE/DX = 0.0 ! ! A21 A(1,4,6) 117.7943 -DE/DX = 0.0 ! ! A22 A(3,4,5) 111.6156 -DE/DX = 0.0 ! ! A23 A(3,4,6) 117.7943 -DE/DX = 0.0 ! ! A24 A(5,4,6) 108.4136 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -18.196 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 94.5228 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -139.1109 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 94.5228 -DE/DX = 0.0 ! ! D5 D(11,1,2,9) -152.7585 -DE/DX = 0.0 ! ! D6 D(11,1,2,10) -26.3922 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -139.1109 -DE/DX = 0.0 ! ! D8 D(12,1,2,9) -26.3922 -DE/DX = 0.0 ! ! D9 D(12,1,2,10) 99.9741 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 18.196 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) -94.5228 -DE/DX = 0.0 ! ! D12 D(2,1,4,6) 139.1109 -DE/DX = 0.0 ! ! D13 D(11,1,4,3) -94.5228 -DE/DX = 0.0 ! ! D14 D(11,1,4,5) 152.7585 -DE/DX = 0.0 ! ! D15 D(11,1,4,6) 26.3922 -DE/DX = 0.0 ! ! D16 D(12,1,4,3) 139.1109 -DE/DX = 0.0 ! ! D17 D(12,1,4,5) 26.3922 -DE/DX = 0.0 ! ! D18 D(12,1,4,6) -99.9741 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 18.196 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 139.1109 -DE/DX = 0.0 ! ! D21 D(1,2,3,8) -94.5228 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -94.5228 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) 26.3922 -DE/DX = 0.0 ! ! D24 D(9,2,3,8) 152.7585 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) 139.1109 -DE/DX = 0.0 ! ! D26 D(10,2,3,7) -99.9741 -DE/DX = 0.0 ! ! D27 D(10,2,3,8) 26.3922 -DE/DX = 0.0 ! ! D28 D(2,3,4,1) -18.196 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 94.5228 -DE/DX = 0.0 ! ! D30 D(2,3,4,6) -139.1109 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) -139.1109 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) -26.3922 -DE/DX = 0.0 ! ! D33 D(7,3,4,6) 99.9741 -DE/DX = 0.0 ! ! D34 D(8,3,4,1) 94.5228 -DE/DX = 0.0 ! ! D35 D(8,3,4,5) -152.7585 -DE/DX = 0.0 ! ! D36 D(8,3,4,6) -26.3922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016544 -0.074779 0.007024 2 6 0 0.006996 0.076267 1.553244 3 6 0 1.553165 -0.074779 1.537516 4 6 0 1.531384 0.269776 0.022752 5 1 0 1.704234 1.337752 -0.150791 6 1 0 2.191486 -0.299644 -0.639994 7 1 0 2.136304 0.573236 2.200261 8 1 0 1.859132 -1.112485 1.711059 9 1 0 -0.297057 1.083704 1.858514 10 1 0 -0.571175 -0.650342 2.133730 11 1 0 -0.158220 -1.112485 -0.298247 12 1 0 -0.648526 0.573236 -0.573462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553610 0.000000 3 C 2.168781 1.553610 0.000000 4 C 1.553610 2.168781 1.553610 0.000000 5 H 2.206455 2.715824 2.206455 1.095704 0.000000 6 H 2.280255 3.118268 2.280255 1.095082 1.777020 7 H 3.118268 2.280255 1.095082 2.280255 2.509705 8 H 2.715824 2.206455 1.095704 2.206455 3.081256 9 H 2.206455 1.095704 2.206455 2.715824 2.847282 10 H 2.280255 1.095082 2.280255 3.118268 3.788012 11 H 1.095704 2.206455 2.715824 2.206455 3.081256 12 H 1.095082 2.280255 3.118268 2.280255 2.509705 6 7 8 9 10 6 H 0.000000 7 H 2.971870 0.000000 8 H 2.509705 1.777020 0.000000 9 H 3.788012 2.509705 3.081256 0.000000 10 H 3.930499 2.971870 2.509705 1.777020 0.000000 11 H 2.509705 3.788012 2.847282 3.081256 2.509705 12 H 2.971870 3.930499 3.788012 2.509705 2.971870 11 12 11 H 0.000000 12 H 1.777020 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.084390 0.124396 2 6 0 1.084390 0.000000 -0.124396 3 6 0 0.000000 -1.084390 0.124396 4 6 0 -1.084390 0.000000 -0.124396 5 1 0 -1.423641 0.000000 -1.166258 6 1 0 -1.965249 0.000000 0.526213 7 1 0 0.000000 -1.965249 -0.526213 8 1 0 0.000000 -1.423641 1.166258 9 1 0 1.423641 0.000000 -1.166258 10 1 0 1.965249 0.000000 0.526213 11 1 0 0.000000 1.423641 1.166258 12 1 0 0.000000 1.965249 -0.526213 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6543652 10.6543652 6.3027823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17587 -10.17569 -10.17569 -10.17551 -0.83011 Alpha occ. eigenvalues -- -0.64841 -0.64841 -0.54072 -0.47129 -0.46810 Alpha occ. eigenvalues -- -0.37896 -0.37896 -0.34319 -0.31053 -0.29860 Alpha occ. eigenvalues -- -0.29860 Alpha virt. eigenvalues -- 0.09669 0.10272 0.13752 0.13752 0.18271 Alpha virt. eigenvalues -- 0.19014 0.19014 0.20756 0.20756 0.24019 Alpha virt. eigenvalues -- 0.24458 0.33753 0.51393 0.52652 0.55811 Alpha virt. eigenvalues -- 0.55912 0.55912 0.62729 0.62729 0.69730 Alpha virt. eigenvalues -- 0.74285 0.75045 0.80324 0.80324 0.86458 Alpha virt. eigenvalues -- 0.86458 0.87100 0.89619 0.94423 0.94423 Alpha virt. eigenvalues -- 0.95210 0.99541 1.10982 1.30754 1.30754 Alpha virt. eigenvalues -- 1.40249 1.59412 1.70537 1.71557 1.87343 Alpha virt. eigenvalues -- 1.87343 1.98159 1.98159 2.04035 2.04935 Alpha virt. eigenvalues -- 2.10373 2.10373 2.10789 2.31850 2.31850 Alpha virt. eigenvalues -- 2.40221 2.52430 2.52430 2.54491 2.59500 Alpha virt. eigenvalues -- 2.83608 4.10394 4.32476 4.32476 4.65181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058840 0.367052 -0.153470 0.367052 -0.033731 -0.027272 2 C 0.367052 5.058840 0.367052 -0.153470 0.003359 0.010175 3 C -0.153470 0.367052 5.058840 0.367052 -0.033731 -0.027272 4 C 0.367052 -0.153470 0.367052 5.058840 0.370308 0.368691 5 H -0.033731 0.003359 -0.033731 0.370308 0.595679 -0.036180 6 H -0.027272 0.010175 -0.027272 0.368691 -0.036180 0.588288 7 H 0.010175 -0.027272 0.368691 -0.027272 -0.006793 0.002120 8 H 0.003359 -0.033731 0.370308 -0.033731 0.004732 -0.006793 9 H -0.033731 0.370308 -0.033731 0.003359 0.002565 -0.000366 10 H -0.027272 0.368691 -0.027272 0.010175 -0.000366 -0.000499 11 H 0.370308 -0.033731 0.003359 -0.033731 0.004732 -0.006793 12 H 0.368691 -0.027272 0.010175 -0.027272 -0.006793 0.002120 7 8 9 10 11 12 1 C 0.010175 0.003359 -0.033731 -0.027272 0.370308 0.368691 2 C -0.027272 -0.033731 0.370308 0.368691 -0.033731 -0.027272 3 C 0.368691 0.370308 -0.033731 -0.027272 0.003359 0.010175 4 C -0.027272 -0.033731 0.003359 0.010175 -0.033731 -0.027272 5 H -0.006793 0.004732 0.002565 -0.000366 0.004732 -0.006793 6 H 0.002120 -0.006793 -0.000366 -0.000499 -0.006793 0.002120 7 H 0.588288 -0.036180 -0.006793 0.002120 -0.000366 -0.000499 8 H -0.036180 0.595679 0.004732 -0.006793 0.002565 -0.000366 9 H -0.006793 0.004732 0.595679 -0.036180 0.004732 -0.006793 10 H 0.002120 -0.006793 -0.036180 0.588288 -0.006793 0.002120 11 H -0.000366 0.002565 0.004732 -0.006793 0.595679 -0.036180 12 H -0.000499 -0.000366 -0.006793 0.002120 -0.036180 0.588288 Mulliken atomic charges: 1 1 C -0.270001 2 C -0.270001 3 C -0.270001 4 C -0.270001 5 H 0.136221 6 H 0.133780 7 H 0.133780 8 H 0.136221 9 H 0.136221 10 H 0.133780 11 H 0.136221 12 H 0.133780 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 268.6747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9209 YY= -26.9209 ZZ= -25.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4401 YY= -0.4401 ZZ= 0.8801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5261 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3190 YYYY= -153.3190 ZZZZ= -56.1064 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7850 XXZZ= -34.0172 YYZZ= -34.0172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.266817891200D+02 E-N=-6.164016764132D+02 KE= 1.556186872862D+02 Symmetry A1 KE= 7.471543105435D+01 Symmetry A2 KE= 2.414708622554D+00 Symmetry B1 KE= 3.924427380464D+01 Symmetry B2 KE= 3.924427380464D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,4,D6,0 H,2,B9,1,A8,4,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.55360953 B2=1.55360953 B3=1.55360953 B4=1.09570418 B5=1.09508216 B6=1.09508216 B7=1.09570418 B8=1.09570418 B9=1.09508216 B10=1.09570418 B11=1.09508216 A1=88.53053065 A2=88.53053065 A3=111.61557525 A4=117.79432178 A5=117.79432178 A6=111.61557525 A7=111.61557525 A8=117.79432178 A9=111.61557525 A10=117.79432178 D1=18.19600305 D2=94.52276167 D3=-139.11094883 D4=139.11094883 D5=-94.52276167 D6=94.52276167 D7=-139.11094883 D8=94.52276167 D9=-139.11094883 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\17-Oct-2012\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\cyclobutane (puckered D4h)\\0,1\C,0.0165444883,-0.0747786542,0.0070236884\C,0.006995723,0.0 762668227,1.5532438067\C,1.5531653329,-0.0747786612,1.5375158488\C,1.5 313835305,0.2697759475,0.0227517602\H,1.7042340471,1.3377522104,-0.150 790912\H,2.1914855837,-0.2996437692,-0.6399936003\H,2.1363042849,0.573 2355638,2.2002612556\H,1.8591317132,-1.1124853478,1.7110585389\H,-0.29 70571099,1.0837039307,1.8585141898\H,-0.5711747316,-0.6503419164,2.133 7294768\H,-0.1582195757,-1.1124853386,-0.2982467124\H,-0.6485260623,0. 5732355765,-0.5734620279\\Version=EM64L-G09RevC.01\State=1-A1\HF=-157. 2131525\RMSD=6.336e-09\RMSF=2.796e-05\Dipole=0.,0.,0.\Quadrupole=-0.32 32896,0.646548,-0.3232584,-0.0615567,-0.003907,0.0618032\PG=D02D [2SGD (C2H4)]\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 08:15:11 2012. 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=1/1,2,3; 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: /tmp/webmo-5066/80443/Gau-14455.chk -------------------------- cyclobutane (puckered D4h) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0165444625,-0.0747786573,0.0070237143 C,0,0.0069956973,0.0762668197,1.5532438326 C,0,1.5531653071,-0.0747786643,1.5375158747 C,0,1.5313835047,0.2697759444,0.0227517861 H,0,1.7042340213,1.3377522074,-0.1507908862 H,0,2.1914855579,-0.2996437723,-0.6399935744 H,0,2.1363042591,0.5732355607,2.2002612815 H,0,1.8591316874,-1.1124853508,1.7110585648 H,0,-0.2970571357,1.0837039276,1.8585142156 H,0,-0.5711747574,-0.6503419194,2.1337295026 H,0,-0.1582196015,-1.1124853416,-0.2982466866 H,0,-0.6485260881,0.5732355735,-0.573462002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5536 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5536 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0957 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5536 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.0957 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0957 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 88.5305 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.6156 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 117.7943 calculate D2E/DX2 analytically ! ! A4 A(4,1,11) 111.6156 calculate D2E/DX2 analytically ! ! A5 A(4,1,12) 117.7943 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.4136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 88.5305 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 111.6156 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 117.7943 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 111.6156 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 117.7943 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 108.4136 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 88.5305 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 117.7943 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 111.6156 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 117.7943 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 111.6156 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 108.4136 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 88.5305 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 111.6156 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 117.7943 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 111.6156 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 117.7943 calculate D2E/DX2 analytically ! ! A24 A(5,4,6) 108.4136 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -18.196 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 94.5228 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -139.1109 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 94.5228 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,9) -152.7585 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,10) -26.3922 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -139.1109 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,9) -26.3922 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,10) 99.9741 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 18.196 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) -94.5228 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,6) 139.1109 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,3) -94.5228 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,5) 152.7585 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,6) 26.3922 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,3) 139.1109 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,5) 26.3922 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,6) -99.9741 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 18.196 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 139.1109 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,8) -94.5228 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -94.5228 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) 26.3922 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,8) 152.7585 calculate D2E/DX2 analytically ! ! D25 D(10,2,3,4) 139.1109 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,7) -99.9741 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,8) 26.3922 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,1) -18.196 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 94.5228 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,6) -139.1109 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) -139.1109 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) -26.3922 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,6) 99.9741 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,1) 94.5228 calculate D2E/DX2 analytically ! ! D35 D(8,3,4,5) -152.7585 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,6) -26.3922 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 0.016544 -0.074779 0.007024 2 6 0 0.006996 0.076267 1.553244 3 6 0 1.553165 -0.074779 1.537516 4 6 0 1.531384 0.269776 0.022752 5 1 0 1.704234 1.337752 -0.150791 6 1 0 2.191486 -0.299644 -0.639994 7 1 0 2.136304 0.573236 2.200261 8 1 0 1.859132 -1.112485 1.711059 9 1 0 -0.297057 1.083704 1.858514 10 1 0 -0.571175 -0.650342 2.133730 11 1 0 -0.158220 -1.112485 -0.298247 12 1 0 -0.648526 0.573236 -0.573462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553610 0.000000 3 C 2.168781 1.553610 0.000000 4 C 1.553610 2.168781 1.553610 0.000000 5 H 2.206455 2.715824 2.206455 1.095704 0.000000 6 H 2.280255 3.118268 2.280255 1.095082 1.777020 7 H 3.118268 2.280255 1.095082 2.280255 2.509705 8 H 2.715824 2.206455 1.095704 2.206455 3.081256 9 H 2.206455 1.095704 2.206455 2.715824 2.847282 10 H 2.280255 1.095082 2.280255 3.118268 3.788012 11 H 1.095704 2.206455 2.715824 2.206455 3.081256 12 H 1.095082 2.280255 3.118268 2.280255 2.509705 6 7 8 9 10 6 H 0.000000 7 H 2.971870 0.000000 8 H 2.509705 1.777020 0.000000 9 H 3.788012 2.509705 3.081256 0.000000 10 H 3.930499 2.971870 2.509705 1.777020 0.000000 11 H 2.509705 3.788012 2.847282 3.081256 2.509705 12 H 2.971870 3.930499 3.788012 2.509705 2.971870 11 12 11 H 0.000000 12 H 1.777020 0.000000 Stoichiometry C4H8 Framework group D2D[2SGD(C2H4)] Deg. of freedom 6 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.084390 0.124396 2 6 0 1.084390 0.000000 -0.124396 3 6 0 0.000000 -1.084390 0.124396 4 6 0 -1.084390 0.000000 -0.124396 5 1 0 -1.423641 0.000000 -1.166258 6 1 0 -1.965249 0.000000 0.526213 7 1 0 0.000000 -1.965249 -0.526213 8 1 0 0.000000 -1.423641 1.166258 9 1 0 1.423641 0.000000 -1.166258 10 1 0 1.965249 0.000000 0.526213 11 1 0 0.000000 1.423641 1.166258 12 1 0 0.000000 1.965249 -0.526213 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6543652 10.6543652 6.3027823 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.6817891200 Hartrees. NAtoms= 12 NActive= 12 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 30 8 19 19 NBsUse= 76 1.00D-06 NBFU= 30 8 19 19 Initial guess read from the checkpoint file: /tmp/webmo-5066/80443/Gau-14455.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 (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) 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. Keep R1 ints in memory in canonical form, NReq=5314855. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -157.213152519 A.U. after 1 cycles Convg = 0.2715D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=5106171. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 8.00D-15 8.33D-09 XBig12= 2.34D+01 1.92D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.00D-15 8.33D-09 XBig12= 1.93D+00 3.52D-01. 12 vectors produced by pass 2 Test12= 8.00D-15 8.33D-09 XBig12= 2.23D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 8.00D-15 8.33D-09 XBig12= 1.85D-03 9.76D-03. 12 vectors produced by pass 4 Test12= 8.00D-15 8.33D-09 XBig12= 1.53D-05 9.69D-04. 12 vectors produced by pass 5 Test12= 8.00D-15 8.33D-09 XBig12= 5.55D-08 6.98D-05. 4 vectors produced by pass 6 Test12= 8.00D-15 8.33D-09 XBig12= 6.58D-11 1.82D-06. 3 vectors produced by pass 7 Test12= 8.00D-15 8.33D-09 XBig12= 7.27D-14 4.57D-08. Inverted reduced A of dimension 79 with in-core refinement. Isotropic polarizability for W= 0.000000 40.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) Virtual (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (A1) (A2) (B2) (B1) (B2) (A1) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (A2) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (B2) (E) (E) (B2) (A1) (A2) (A1) (E) (E) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17587 -10.17569 -10.17569 -10.17551 -0.83011 Alpha occ. eigenvalues -- -0.64841 -0.64841 -0.54072 -0.47129 -0.46810 Alpha occ. eigenvalues -- -0.37896 -0.37896 -0.34319 -0.31053 -0.29860 Alpha occ. eigenvalues -- -0.29860 Alpha virt. eigenvalues -- 0.09669 0.10272 0.13752 0.13752 0.18271 Alpha virt. eigenvalues -- 0.19014 0.19014 0.20756 0.20756 0.24019 Alpha virt. eigenvalues -- 0.24458 0.33753 0.51393 0.52652 0.55811 Alpha virt. eigenvalues -- 0.55912 0.55912 0.62729 0.62729 0.69730 Alpha virt. eigenvalues -- 0.74285 0.75045 0.80324 0.80324 0.86458 Alpha virt. eigenvalues -- 0.86458 0.87100 0.89619 0.94423 0.94423 Alpha virt. eigenvalues -- 0.95210 0.99541 1.10982 1.30754 1.30754 Alpha virt. eigenvalues -- 1.40249 1.59412 1.70537 1.71557 1.87343 Alpha virt. eigenvalues -- 1.87343 1.98159 1.98159 2.04035 2.04935 Alpha virt. eigenvalues -- 2.10373 2.10373 2.10789 2.31850 2.31850 Alpha virt. eigenvalues -- 2.40221 2.52430 2.52430 2.54491 2.59500 Alpha virt. eigenvalues -- 2.83608 4.10394 4.32476 4.32476 4.65181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058840 0.367052 -0.153470 0.367052 -0.033731 -0.027272 2 C 0.367052 5.058840 0.367052 -0.153470 0.003359 0.010175 3 C -0.153470 0.367052 5.058840 0.367052 -0.033731 -0.027272 4 C 0.367052 -0.153470 0.367052 5.058840 0.370308 0.368691 5 H -0.033731 0.003359 -0.033731 0.370308 0.595679 -0.036180 6 H -0.027272 0.010175 -0.027272 0.368691 -0.036180 0.588288 7 H 0.010175 -0.027272 0.368691 -0.027272 -0.006793 0.002120 8 H 0.003359 -0.033731 0.370308 -0.033731 0.004732 -0.006793 9 H -0.033731 0.370308 -0.033731 0.003359 0.002565 -0.000366 10 H -0.027272 0.368691 -0.027272 0.010175 -0.000366 -0.000499 11 H 0.370308 -0.033731 0.003359 -0.033731 0.004732 -0.006793 12 H 0.368691 -0.027272 0.010175 -0.027272 -0.006793 0.002120 7 8 9 10 11 12 1 C 0.010175 0.003359 -0.033731 -0.027272 0.370308 0.368691 2 C -0.027272 -0.033731 0.370308 0.368691 -0.033731 -0.027272 3 C 0.368691 0.370308 -0.033731 -0.027272 0.003359 0.010175 4 C -0.027272 -0.033731 0.003359 0.010175 -0.033731 -0.027272 5 H -0.006793 0.004732 0.002565 -0.000366 0.004732 -0.006793 6 H 0.002120 -0.006793 -0.000366 -0.000499 -0.006793 0.002120 7 H 0.588288 -0.036180 -0.006793 0.002120 -0.000366 -0.000499 8 H -0.036180 0.595679 0.004732 -0.006793 0.002565 -0.000366 9 H -0.006793 0.004732 0.595679 -0.036180 0.004732 -0.006793 10 H 0.002120 -0.006793 -0.036180 0.588288 -0.006793 0.002120 11 H -0.000366 0.002565 0.004732 -0.006793 0.595679 -0.036180 12 H -0.000499 -0.000366 -0.006793 0.002120 -0.036180 0.588288 Mulliken atomic charges: 1 1 C -0.270001 2 C -0.270001 3 C -0.270001 4 C -0.270001 5 H 0.136221 6 H 0.133780 7 H 0.133780 8 H 0.136221 9 H 0.136221 10 H 0.133780 11 H 0.136221 12 H 0.133780 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.100970 2 C 0.100970 3 C 0.100970 4 C 0.100970 5 H -0.045691 6 H -0.055279 7 H -0.055279 8 H -0.045691 9 H -0.045691 10 H -0.055279 11 H -0.045691 12 H -0.055279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.6747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9209 YY= -26.9209 ZZ= -25.6007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4401 YY= -0.4401 ZZ= 0.8801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5261 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3190 YYYY= -153.3190 ZZZZ= -56.1064 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.7850 XXZZ= -34.0172 YYZZ= -34.0172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.266817891200D+02 E-N=-6.164016764408D+02 KE= 1.556186873072D+02 Symmetry A1 KE= 7.471543106765D+01 Symmetry A2 KE= 2.414708617472D+00 Symmetry B1 KE= 3.924427381102D+01 Symmetry B2 KE= 3.924427381102D+01 Exact polarizability: 41.305 0.000 41.305 0.000 0.000 38.768 Approx polarizability: 52.763 0.000 52.763 0.000 0.000 54.529 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 --- 0.0006 0.0007 0.0009 10.5053 18.7257 18.7258 Low frequencies --- 195.2651 643.4083 760.8528 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 A1 B2 E Frequencies -- 195.2651 643.4083 760.8519 Red. masses -- 1.4917 1.5951 1.1958 Frc consts -- 0.0335 0.3890 0.4079 IR Inten -- 0.0000 2.9838 0.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.10 0.00 -0.11 -0.03 -0.03 0.02 0.06 2 6 0.03 0.00 0.10 0.11 0.00 -0.03 0.02 -0.03 -0.06 3 6 0.00 -0.03 -0.10 0.00 0.11 -0.03 -0.03 0.02 -0.06 4 6 -0.03 0.00 0.10 -0.11 0.00 -0.03 0.02 -0.03 0.06 5 1 -0.29 0.00 0.19 -0.40 0.00 0.07 0.32 0.16 -0.05 6 1 0.13 0.00 0.31 0.09 0.00 0.25 -0.18 -0.21 -0.21 7 1 0.00 0.13 -0.31 0.00 -0.09 0.25 -0.21 -0.18 0.21 8 1 0.00 -0.29 -0.19 0.00 0.40 0.07 0.16 0.32 0.05 9 1 0.29 0.00 0.19 0.40 0.00 0.07 0.32 0.16 0.05 10 1 -0.13 0.00 0.31 -0.09 0.00 0.25 -0.18 -0.21 0.21 11 1 0.00 0.29 -0.19 0.00 -0.40 0.07 0.16 0.32 -0.05 12 1 0.00 -0.13 -0.31 0.00 0.09 0.25 -0.21 -0.18 -0.21 4 5 6 E B2 E Frequencies -- 760.8519 892.0514 924.3295 Red. masses -- 1.1958 1.9213 2.0312 Frc consts -- 0.4079 0.9008 1.0225 IR Inten -- 0.4488 0.0002 2.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 0.00 -0.14 0.03 0.09 0.12 0.00 2 6 -0.02 -0.03 0.06 0.14 0.00 0.03 -0.12 -0.09 0.00 3 6 0.03 0.02 -0.06 0.00 0.14 0.03 0.09 0.12 0.00 4 6 -0.02 -0.03 -0.06 -0.14 0.00 0.03 -0.12 -0.09 0.00 5 1 -0.32 0.16 0.05 0.20 0.00 -0.09 0.04 -0.26 -0.05 6 1 0.18 -0.21 0.21 -0.34 0.00 -0.25 -0.22 -0.30 -0.12 7 1 0.21 -0.18 0.21 0.00 0.34 -0.25 0.30 0.22 -0.12 8 1 -0.16 0.32 0.05 0.00 -0.20 -0.09 0.26 -0.04 -0.05 9 1 -0.32 0.16 -0.05 -0.20 0.00 -0.09 0.04 -0.26 0.05 10 1 0.18 -0.21 -0.21 0.34 0.00 -0.25 -0.22 -0.30 0.12 11 1 -0.16 0.32 -0.05 0.00 0.20 -0.09 0.26 -0.04 0.05 12 1 0.21 -0.18 -0.21 0.00 -0.34 -0.25 0.30 0.22 0.12 7 8 9 E B1 A2 Frequencies -- 924.3295 952.3663 971.8204 Red. masses -- 2.0312 2.6512 1.0080 Frc consts -- 1.0225 1.4168 0.5609 IR Inten -- 2.0903 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 0.00 0.19 0.00 0.00 0.00 0.00 0.00 2 6 0.12 -0.09 0.00 0.00 0.19 0.00 0.00 0.00 0.00 3 6 -0.09 0.12 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 4 6 0.12 -0.09 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 5 1 -0.04 -0.26 0.05 0.00 -0.27 0.00 0.00 0.40 0.00 6 1 0.22 -0.30 0.12 0.00 -0.37 0.00 0.00 -0.30 0.00 7 1 -0.30 0.22 -0.12 -0.37 0.00 0.00 0.30 0.00 0.00 8 1 -0.26 -0.04 -0.05 -0.27 0.00 0.00 -0.40 0.00 0.00 9 1 -0.04 -0.26 -0.05 0.00 0.27 0.00 0.00 -0.40 0.00 10 1 0.22 -0.30 -0.12 0.00 0.37 0.00 0.00 0.30 0.00 11 1 -0.26 -0.04 0.05 0.27 0.00 0.00 0.40 0.00 0.00 12 1 -0.30 0.22 0.12 0.37 0.00 0.00 -0.30 0.00 0.00 10 11 12 A1 B1 A1 Frequencies -- 1022.8510 1180.8638 1190.7885 Red. masses -- 3.9230 1.2327 2.0430 Frc consts -- 2.4182 1.0127 1.7068 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.04 0.07 0.00 0.00 0.00 -0.01 0.15 2 6 0.25 0.00 -0.04 0.00 0.07 0.00 -0.01 0.00 -0.15 3 6 0.00 -0.25 0.04 -0.07 0.00 0.00 0.00 0.01 0.15 4 6 -0.25 0.00 -0.04 0.00 -0.07 0.00 0.01 0.00 -0.15 5 1 -0.22 0.00 -0.06 0.00 -0.07 0.00 -0.34 0.00 -0.03 6 1 -0.34 0.00 -0.13 0.00 0.49 0.00 0.27 0.00 0.19 7 1 0.00 -0.34 0.13 0.49 0.00 0.00 0.00 0.27 -0.19 8 1 0.00 -0.22 0.06 -0.07 0.00 0.00 0.00 -0.34 0.03 9 1 0.22 0.00 -0.06 0.00 0.07 0.00 0.34 0.00 -0.03 10 1 0.34 0.00 -0.13 0.00 -0.49 0.00 -0.27 0.00 0.19 11 1 0.00 0.22 0.06 0.07 0.00 0.00 0.00 0.34 0.03 12 1 0.00 0.34 0.13 -0.49 0.00 0.00 0.00 -0.27 -0.19 13 14 15 E E A2 Frequencies -- 1261.9436 1261.9436 1268.9130 Red. masses -- 1.2760 1.2760 1.3826 Frc consts -- 1.1972 1.1972 1.3116 IR Inten -- 0.2572 0.2572 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.06 0.04 -0.02 -0.06 0.09 0.00 0.00 2 6 -0.02 -0.04 0.06 -0.02 0.04 0.06 0.00 -0.09 0.00 3 6 0.04 0.02 -0.06 0.04 -0.02 0.06 -0.09 0.00 0.00 4 6 -0.02 -0.04 -0.06 -0.02 0.04 -0.06 0.00 0.09 0.00 5 1 -0.13 -0.26 -0.03 -0.13 0.26 -0.03 0.00 -0.30 0.00 6 1 0.06 0.39 0.04 0.06 -0.39 0.04 0.00 -0.39 0.00 7 1 -0.39 -0.06 0.04 -0.39 0.06 -0.04 0.39 0.00 0.00 8 1 0.26 0.13 -0.03 0.26 -0.13 0.03 0.30 0.00 0.00 9 1 -0.13 -0.26 0.03 -0.13 0.26 0.03 0.00 0.30 0.00 10 1 0.06 0.39 -0.04 0.06 -0.39 -0.04 0.00 0.39 0.00 11 1 0.26 0.13 0.03 0.26 -0.13 -0.03 -0.30 0.00 0.00 12 1 -0.39 -0.06 -0.04 -0.39 0.06 0.04 -0.39 0.00 0.00 16 17 18 B1 E E Frequencies -- 1277.8226 1308.3289 1308.3289 Red. masses -- 1.1372 1.4800 1.4800 Frc consts -- 1.0940 1.4926 1.4926 IR Inten -- 0.0000 0.2947 0.2947 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.09 -0.04 0.03 0.09 -0.04 0.03 2 6 0.00 0.05 0.00 0.04 0.09 0.03 -0.04 0.09 -0.03 3 6 -0.05 0.00 0.00 -0.09 -0.04 -0.03 0.09 -0.04 -0.03 4 6 0.00 -0.05 0.00 0.04 0.09 -0.03 -0.04 0.09 0.03 5 1 0.00 0.50 0.00 -0.05 -0.42 0.00 0.05 -0.42 0.00 6 1 0.00 -0.02 0.00 0.09 -0.23 0.04 -0.09 -0.23 -0.04 7 1 -0.02 0.00 0.00 0.23 -0.09 0.04 -0.23 -0.09 0.04 8 1 0.50 0.00 0.00 0.42 0.05 0.00 -0.42 0.05 0.00 9 1 0.00 -0.50 0.00 -0.05 -0.42 0.00 0.05 -0.42 0.00 10 1 0.00 0.02 0.00 0.09 -0.23 -0.04 -0.09 -0.23 0.04 11 1 -0.50 0.00 0.00 0.42 0.05 0.00 -0.42 0.05 0.00 12 1 0.02 0.00 0.00 0.23 -0.09 -0.04 -0.23 -0.09 -0.04 19 20 21 E E B2 Frequencies -- 1512.2950 1512.2950 1519.3770 Red. masses -- 1.0907 1.0907 1.0809 Frc consts -- 1.4697 1.4697 1.4701 IR Inten -- 0.0804 0.0804 2.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 0.04 0.01 2 6 0.04 0.00 -0.01 0.04 0.00 -0.01 -0.04 0.00 0.01 3 6 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 -0.04 0.01 4 6 0.04 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.01 5 1 -0.34 0.00 0.12 -0.34 0.00 0.12 -0.34 0.00 0.13 6 1 -0.20 0.00 -0.29 -0.20 0.00 -0.29 -0.20 0.00 -0.28 7 1 0.00 -0.20 0.29 0.00 0.20 -0.29 0.00 0.20 -0.28 8 1 0.00 -0.34 -0.12 0.00 0.34 0.12 0.00 0.34 0.13 9 1 -0.34 0.00 -0.12 -0.34 0.00 -0.12 0.34 0.00 0.13 10 1 -0.20 0.00 0.29 -0.20 0.00 0.29 0.20 0.00 -0.28 11 1 0.00 -0.34 0.12 0.00 0.34 -0.12 0.00 -0.34 0.13 12 1 0.00 -0.20 -0.29 0.00 0.20 0.29 0.00 -0.20 -0.28 22 23 24 A1 B2 E Frequencies -- 1551.5046 3062.2614 3063.0186 Red. masses -- 1.1380 1.0568 1.0575 Frc consts -- 1.6139 5.8387 5.8457 IR Inten -- 0.0000 8.4703 84.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.00 0.03 0.01 0.00 0.03 0.01 2 6 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 3 6 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 4 6 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.01 5 1 0.34 0.00 -0.12 -0.09 0.00 -0.32 0.11 0.00 0.37 6 1 0.18 0.00 0.29 -0.29 0.00 0.23 0.25 0.00 -0.20 7 1 0.00 0.18 -0.29 0.00 0.29 0.23 0.00 -0.25 -0.20 8 1 0.00 0.34 0.12 0.00 0.09 -0.32 0.00 -0.11 0.37 9 1 -0.34 0.00 -0.12 0.09 0.00 -0.32 0.11 0.00 -0.37 10 1 -0.18 0.00 0.29 0.29 0.00 0.23 0.25 0.00 0.20 11 1 0.00 -0.34 0.12 0.00 -0.09 -0.32 0.00 -0.11 -0.37 12 1 0.00 -0.18 -0.29 0.00 -0.29 0.23 0.00 -0.25 0.20 25 26 27 E A1 A1 Frequencies -- 3063.0186 3070.1395 3097.6216 Red. masses -- 1.0575 1.0677 1.1044 Frc consts -- 5.8457 5.9296 6.2434 IR Inten -- 84.0703 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.03 0.00 -0.03 0.04 2 6 0.03 0.00 -0.01 0.03 0.00 -0.03 -0.03 0.00 -0.04 3 6 0.00 0.03 -0.01 0.00 -0.03 0.03 0.00 0.03 0.04 4 6 0.03 0.00 0.01 -0.03 0.00 -0.03 0.03 0.00 -0.04 5 1 -0.11 0.00 -0.37 0.13 0.00 0.44 0.06 0.00 0.18 6 1 -0.25 0.00 0.20 0.15 0.00 -0.12 -0.37 0.00 0.28 7 1 0.00 -0.25 -0.20 0.00 0.15 0.12 0.00 -0.37 -0.28 8 1 0.00 -0.11 0.37 0.00 0.13 -0.44 0.00 0.06 -0.18 9 1 -0.11 0.00 0.37 -0.13 0.00 0.44 -0.06 0.00 0.18 10 1 -0.25 0.00 -0.20 -0.15 0.00 -0.12 0.37 0.00 0.28 11 1 0.00 -0.11 -0.37 0.00 -0.13 -0.44 0.00 -0.06 -0.18 12 1 0.00 -0.25 0.20 0.00 -0.15 0.12 0.00 0.37 -0.28 28 29 30 E E B2 Frequencies -- 3111.7859 3111.7859 3129.0502 Red. masses -- 1.1090 1.1090 1.1078 Frc consts -- 6.3269 6.3269 6.3906 IR Inten -- 18.5952 18.5952 113.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.05 2 6 0.02 0.00 0.04 0.02 0.00 0.04 0.01 0.00 0.05 3 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 0.01 0.05 4 6 0.02 0.00 -0.04 0.02 0.00 -0.04 -0.01 0.00 0.05 5 1 0.10 0.00 0.30 0.10 0.00 0.30 -0.12 0.00 -0.35 6 1 -0.31 0.00 0.23 -0.31 0.00 0.23 0.27 0.00 -0.20 7 1 0.00 -0.31 -0.23 0.00 0.31 0.23 0.00 -0.27 -0.20 8 1 0.00 0.10 -0.30 0.00 -0.10 0.30 0.00 0.12 -0.35 9 1 0.10 0.00 -0.30 0.10 0.00 -0.30 0.12 0.00 -0.35 10 1 -0.31 0.00 -0.23 -0.31 0.00 -0.23 -0.27 0.00 -0.20 11 1 0.00 0.10 0.30 0.00 -0.10 -0.30 0.00 -0.12 -0.35 12 1 0.00 -0.31 0.23 0.00 0.31 -0.23 0.00 0.27 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 169.38984 169.38984 286.34040 X 0.78008 -0.62568 0.00000 Y 0.62568 0.78008 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 0.51133 0.51133 0.30249 Rotational constants (GHZ): 10.65437 10.65437 6.30278 Zero-point vibrational energy 292554.0 (Joules/Mol) 69.92209 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.94 925.72 1094.69 1094.69 1283.46 (Kelvin) 1329.90 1329.90 1370.24 1398.23 1471.65 1699.00 1713.28 1815.65 1815.65 1825.68 1838.50 1882.39 1882.39 2175.85 2175.85 2186.04 2232.27 4405.91 4407.00 4407.00 4417.24 4456.78 4477.16 4477.16 4502.00 Zero-point correction= 0.111428 (Hartree/Particle) Thermal correction to Energy= 0.115546 Thermal correction to Enthalpy= 0.116491 Thermal correction to Gibbs Free Energy= 0.086599 Sum of electronic and zero-point Energies= -157.101725 Sum of electronic and thermal Energies= -157.097606 Sum of electronic and thermal Enthalpies= -157.096662 Sum of electronic and thermal Free Energies= -157.126553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.506 14.478 62.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 20.868 Vibrational 70.729 8.516 4.050 Vibration 1 0.636 1.846 2.177 Q Log10(Q) Ln(Q) Total Bot 0.146926D-39 -39.832902 -91.718645 Total V=0 0.263198D+12 11.420283 26.296172 Vib (Bot) 0.109779D-50 -50.959482 -117.338543 Vib (Bot) 1 0.102298D+01 0.009867 0.022720 Vib (V=0) 0.196654D+01 0.293702 0.676275 Vib (V=0) 1 0.163863D+01 0.214482 0.493863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.811176D+04 3.909115 9.001070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037771 0.000008243 0.000038663 2 6 0.000038509 -0.000003421 -0.000038663 3 6 -0.000038813 0.000008243 -0.000037616 4 6 -0.000037466 -0.000013065 0.000037616 5 1 0.000016174 -0.000031232 -0.000016238 6 1 -0.000010706 0.000048114 0.000010748 7 1 -0.000004561 -0.000049079 -0.000010748 8 1 0.000012112 0.000033021 0.000016238 9 1 -0.000011999 -0.000034809 0.000012047 10 1 0.000004500 0.000050044 -0.000004518 11 1 -0.000016287 0.000033021 -0.000012047 12 1 0.000010767 -0.000049079 0.000004518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050044 RMS 0.000027959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037976 RMS 0.000015486 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 --- 0.00185 0.01246 0.01246 0.03497 0.03872 Eigenvalues --- 0.04388 0.04388 0.04465 0.04573 0.04605 Eigenvalues --- 0.04998 0.04998 0.05045 0.07106 0.07341 Eigenvalues --- 0.08569 0.08569 0.20222 0.20222 0.24896 Eigenvalues --- 0.25027 0.27109 0.33229 0.33403 0.33403 Eigenvalues --- 0.33769 0.34129 0.34129 0.34194 0.34492 Angle between quadratic step and forces= 74.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056245 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93590 -0.00003 0.00000 -0.00018 -0.00018 2.93572 R2 2.93590 -0.00003 0.00000 -0.00018 -0.00018 2.93572 R3 2.07058 -0.00003 0.00000 -0.00005 -0.00005 2.07053 R4 2.06941 -0.00004 0.00000 -0.00009 -0.00009 2.06931 R5 2.93590 -0.00003 0.00000 -0.00018 -0.00018 2.93572 R6 2.07058 -0.00003 0.00000 -0.00005 -0.00005 2.07053 R7 2.06941 -0.00004 0.00000 -0.00009 -0.00009 2.06931 R8 2.93590 -0.00003 0.00000 -0.00018 -0.00018 2.93572 R9 2.06941 -0.00004 0.00000 -0.00009 -0.00009 2.06931 R10 2.07058 -0.00003 0.00000 -0.00005 -0.00005 2.07053 R11 2.07058 -0.00003 0.00000 -0.00005 -0.00005 2.07053 R12 2.06941 -0.00004 0.00000 -0.00009 -0.00009 2.06931 A1 1.54515 0.00000 0.00000 -0.00010 -0.00010 1.54505 A2 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A3 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A4 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A5 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A6 1.89217 -0.00002 0.00000 -0.00034 -0.00034 1.89184 A7 1.54515 0.00000 0.00000 -0.00010 -0.00010 1.54505 A8 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A9 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A10 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A11 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A12 1.89217 -0.00002 0.00000 -0.00034 -0.00034 1.89184 A13 1.54515 0.00000 0.00000 -0.00010 -0.00010 1.54505 A14 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A15 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A16 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A17 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A18 1.89217 -0.00002 0.00000 -0.00034 -0.00034 1.89184 A19 1.54515 0.00000 0.00000 -0.00010 -0.00010 1.54505 A20 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A21 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A22 1.94806 0.00001 0.00000 0.00002 0.00002 1.94808 A23 2.05590 0.00000 0.00000 0.00024 0.00024 2.05613 A24 1.89217 -0.00002 0.00000 -0.00034 -0.00034 1.89184 D1 -0.31758 -0.00001 0.00000 -0.00062 -0.00062 -0.31820 D2 1.64973 0.00000 0.00000 -0.00064 -0.00064 1.64910 D3 -2.42794 -0.00001 0.00000 -0.00090 -0.00090 -2.42884 D4 1.64973 0.00000 0.00000 -0.00064 -0.00064 1.64910 D5 -2.66614 0.00001 0.00000 -0.00066 -0.00066 -2.66680 D6 -0.46063 0.00000 0.00000 -0.00092 -0.00092 -0.46155 D7 -2.42794 -0.00001 0.00000 -0.00090 -0.00090 -2.42884 D8 -0.46063 0.00000 0.00000 -0.00092 -0.00092 -0.46155 D9 1.74488 -0.00001 0.00000 -0.00118 -0.00118 1.74370 D10 0.31758 0.00001 0.00000 0.00062 0.00062 0.31820 D11 -1.64973 0.00000 0.00000 0.00064 0.00064 -1.64910 D12 2.42794 0.00001 0.00000 0.00090 0.00090 2.42884 D13 -1.64973 0.00000 0.00000 0.00064 0.00064 -1.64910 D14 2.66614 -0.00001 0.00000 0.00066 0.00066 2.66680 D15 0.46063 0.00000 0.00000 0.00092 0.00092 0.46155 D16 2.42794 0.00001 0.00000 0.00090 0.00090 2.42884 D17 0.46063 0.00000 0.00000 0.00092 0.00092 0.46155 D18 -1.74488 0.00001 0.00000 0.00118 0.00118 -1.74370 D19 0.31758 0.00001 0.00000 0.00062 0.00062 0.31820 D20 2.42794 0.00001 0.00000 0.00090 0.00090 2.42884 D21 -1.64973 0.00000 0.00000 0.00064 0.00064 -1.64910 D22 -1.64973 0.00000 0.00000 0.00064 0.00064 -1.64910 D23 0.46063 0.00000 0.00000 0.00092 0.00092 0.46155 D24 2.66614 -0.00001 0.00000 0.00066 0.00066 2.66680 D25 2.42794 0.00001 0.00000 0.00090 0.00090 2.42884 D26 -1.74488 0.00001 0.00000 0.00118 0.00118 -1.74370 D27 0.46063 0.00000 0.00000 0.00092 0.00092 0.46155 D28 -0.31758 -0.00001 0.00000 -0.00062 -0.00062 -0.31820 D29 1.64973 0.00000 0.00000 -0.00064 -0.00064 1.64910 D30 -2.42794 -0.00001 0.00000 -0.00090 -0.00090 -2.42884 D31 -2.42794 -0.00001 0.00000 -0.00090 -0.00090 -2.42884 D32 -0.46063 0.00000 0.00000 -0.00092 -0.00092 -0.46155 D33 1.74488 -0.00001 0.00000 -0.00118 -0.00118 1.74370 D34 1.64973 0.00000 0.00000 -0.00064 -0.00064 1.64910 D35 -2.66614 0.00001 0.00000 -0.00066 -0.00066 -2.66680 D36 -0.46063 0.00000 0.00000 -0.00092 -0.00092 -0.46155 Item Value Threshold Converged? 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 08:15:18 2012.