Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417770/Gau-28630.inp" -scrdir="/scratch/webmo-13362/417770/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28631. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C4H8 cis-2-butene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50551 B2 1.34324 B3 1.50551 B4 1.11096 B5 1.11399 B6 1.11399 B7 1.10444 B8 1.10444 B9 1.11399 B10 1.11096 B11 1.11399 A1 127.3754 A2 127.3754 A3 114.29528 A4 109.73945 A5 109.73945 A6 117.60213 A7 117.60213 A8 109.73945 A9 114.29528 A10 109.73945 D1 0. D2 0. D3 120.48101 D4 -120.48101 D5 -180. D6 -180. D7 -120.48101 D8 0. D9 120.48101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 estimate D2E/DX2 ! ! R2 R(1,10) 1.114 estimate D2E/DX2 ! ! R3 R(1,11) 1.111 estimate D2E/DX2 ! ! R4 R(1,12) 1.114 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,9) 1.1044 estimate D2E/DX2 ! ! R7 R(3,4) 1.5055 estimate D2E/DX2 ! ! R8 R(3,8) 1.1044 estimate D2E/DX2 ! ! R9 R(4,5) 1.111 estimate D2E/DX2 ! ! R10 R(4,6) 1.114 estimate D2E/DX2 ! ! R11 R(4,7) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.7394 estimate D2E/DX2 ! ! A2 A(2,1,11) 114.2953 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.7394 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.2296 estimate D2E/DX2 ! ! A5 A(10,1,12) 108.4182 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.2296 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.3754 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.0225 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.6021 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.3754 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.6021 estimate D2E/DX2 ! ! A12 A(4,3,8) 115.0225 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.2953 estimate D2E/DX2 ! ! A14 A(3,4,6) 109.7394 estimate D2E/DX2 ! ! A15 A(3,4,7) 109.7394 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.2296 estimate D2E/DX2 ! ! A17 A(5,4,7) 107.2296 estimate D2E/DX2 ! ! A18 A(6,4,7) 108.4182 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -120.481 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 59.519 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 120.481 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -59.519 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 120.481 estimate D2E/DX2 ! ! D13 D(2,3,4,7) -120.481 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -59.519 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 59.519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 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 1.505508 3 6 0 1.067439 0.000000 2.320901 4 6 0 2.519940 0.000000 1.924925 5 1 0 2.694614 0.000000 0.827784 6 1 0 3.022825 0.903618 2.339109 7 1 0 3.022825 -0.903618 2.339109 8 1 0 0.879960 0.000000 3.409316 9 1 0 -1.000783 0.000000 1.972659 10 1 0 -0.531868 0.903618 -0.376242 11 1 0 1.012570 0.000000 -0.457092 12 1 0 -0.531868 -0.903618 -0.376242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505508 0.000000 3 C 2.554605 1.343239 0.000000 4 C 3.171030 2.554605 1.505508 0.000000 5 H 2.818896 2.778535 2.208415 1.110960 0.000000 6 H 3.927522 3.263263 2.154157 1.113987 1.791187 7 H 3.927522 3.263263 2.154157 1.113987 1.791187 8 H 3.521046 2.097335 1.104443 2.212001 3.155515 9 H 2.212001 1.104443 2.097335 3.521046 3.868682 10 H 1.113987 2.154157 3.263263 3.927522 3.560392 11 H 1.110960 2.208415 2.778535 2.818896 2.116644 12 H 1.113987 2.154157 3.263263 3.927522 3.560392 6 7 8 9 10 6 H 0.000000 7 H 1.807236 0.000000 8 H 2.560027 2.560027 0.000000 9 H 4.140076 4.140076 2.366680 0.000000 10 H 4.473139 4.824425 4.140076 2.560027 0.000000 11 H 3.560392 3.560392 3.868682 3.155515 1.791187 12 H 4.824425 4.473139 4.140076 2.560027 1.807236 11 12 11 H 0.000000 12 H 1.791187 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.585515 -0.526457 2 6 0 0.000000 0.671620 0.669933 3 6 0 -0.000000 -0.671620 0.669933 4 6 0 -0.000000 -1.585515 -0.526457 5 1 0 -0.000000 -1.058322 -1.504362 6 1 0 0.903618 -2.236570 -0.502585 7 1 0 -0.903618 -2.236570 -0.502585 8 1 0 -0.000000 -1.183340 1.648676 9 1 0 0.000000 1.183340 1.648676 10 1 0 0.903618 2.236570 -0.502585 11 1 0 0.000000 1.058322 -1.504362 12 1 0 -0.903618 2.236570 -0.502585 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9317373 5.0692171 4.0484122 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.6536545204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.41D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.223121259 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18224 -10.18224 -10.18085 -10.18004 -0.78649 Alpha occ. eigenvalues -- -0.71404 -0.64527 -0.51767 -0.46772 -0.41210 Alpha occ. eigenvalues -- -0.40740 -0.39721 -0.37291 -0.35317 -0.32811 Alpha occ. eigenvalues -- -0.23394 Alpha virt. eigenvalues -- 0.03582 0.09976 0.11388 0.13887 0.16450 Alpha virt. eigenvalues -- 0.17211 0.18545 0.18561 0.21654 0.22346 Alpha virt. eigenvalues -- 0.31616 0.45745 0.49775 0.51413 0.52573 Alpha virt. eigenvalues -- 0.59956 0.61767 0.62783 0.66307 0.68304 Alpha virt. eigenvalues -- 0.68598 0.75016 0.77701 0.80177 0.85775 Alpha virt. eigenvalues -- 0.88421 0.88852 0.89377 0.90934 0.92266 Alpha virt. eigenvalues -- 0.94242 0.98431 1.13644 1.23075 1.25989 Alpha virt. eigenvalues -- 1.36646 1.49324 1.53791 1.56335 1.75692 Alpha virt. eigenvalues -- 1.78596 1.84739 1.95557 2.01801 2.04988 Alpha virt. eigenvalues -- 2.05269 2.08175 2.25604 2.26011 2.30447 Alpha virt. eigenvalues -- 2.39808 2.49556 2.49966 2.51264 2.81044 Alpha virt. eigenvalues -- 2.98018 4.08825 4.20608 4.29175 4.48194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113351 0.376420 -0.037843 -0.020026 0.003082 0.000471 2 C 0.376420 4.810576 0.716027 -0.037843 -0.006201 -0.000141 3 C -0.037843 0.716027 4.810576 0.376420 -0.030417 -0.032548 4 C -0.020026 -0.037843 0.376420 5.113351 0.367904 0.366399 5 H 0.003082 -0.006201 -0.030417 0.367904 0.563935 -0.029276 6 H 0.000471 -0.000141 -0.032548 0.366399 -0.029276 0.576898 7 H 0.000471 -0.000141 -0.032548 0.366399 -0.029276 -0.032269 8 H 0.006424 -0.034588 0.360885 -0.060928 0.004464 -0.000973 9 H -0.060928 0.360885 -0.034588 0.006424 -0.000001 -0.000170 10 H 0.366399 -0.032548 -0.000141 0.000471 -0.000186 0.000045 11 H 0.367904 -0.030417 -0.006201 0.003082 0.006503 -0.000186 12 H 0.366399 -0.032548 -0.000141 0.000471 -0.000186 -0.000024 7 8 9 10 11 12 1 C 0.000471 0.006424 -0.060928 0.366399 0.367904 0.366399 2 C -0.000141 -0.034588 0.360885 -0.032548 -0.030417 -0.032548 3 C -0.032548 0.360885 -0.034588 -0.000141 -0.006201 -0.000141 4 C 0.366399 -0.060928 0.006424 0.000471 0.003082 0.000471 5 H -0.029276 0.004464 -0.000001 -0.000186 0.006503 -0.000186 6 H -0.032269 -0.000973 -0.000170 0.000045 -0.000186 -0.000024 7 H 0.576898 -0.000973 -0.000170 -0.000024 -0.000186 0.000045 8 H -0.000973 0.618581 -0.010949 -0.000170 -0.000001 -0.000170 9 H -0.000170 -0.010949 0.618581 -0.000973 0.004464 -0.000973 10 H -0.000024 -0.000170 -0.000973 0.576898 -0.029276 -0.032269 11 H -0.000186 -0.000001 0.004464 -0.029276 0.563935 -0.029276 12 H 0.000045 -0.000170 -0.000973 -0.032269 -0.029276 0.576898 Mulliken charges: 1 1 C -0.482124 2 C -0.089480 3 C -0.089480 4 C -0.482124 5 H 0.149656 6 H 0.151775 7 H 0.151775 8 H 0.118398 9 H 0.118398 10 H 0.151775 11 H 0.149656 12 H 0.151775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028918 2 C 0.028918 3 C 0.028918 4 C -0.028918 Electronic spatial extent (au): = 356.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1736 Tot= 0.1736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5685 YY= -25.1685 ZZ= -25.7936 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3917 YY= 1.0084 ZZ= 0.3833 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1306 XYY= 0.0000 XXY= -0.0000 XXZ= -1.1705 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.4188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.5992 YYYY= -326.1461 ZZZZ= -116.9912 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -56.6877 XXZZ= -29.5096 YYZZ= -75.5457 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.166536545204D+02 E-N=-5.961250257562D+02 KE= 1.554207596031D+02 Symmetry A1 KE= 7.590045953855D+01 Symmetry A2 KE= 1.912159279187D+00 Symmetry B1 KE= 4.075406435762D+00 Symmetry B2 KE= 7.353273434961D+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 -0.000708046 0.000000000 -0.007145056 2 6 0.000385554 -0.000000000 0.006056892 3 6 -0.005945043 -0.000000000 0.001221091 4 6 0.007079714 0.000000000 -0.001196160 5 1 -0.003907809 -0.000000000 0.010708530 6 1 -0.001655144 -0.009777680 -0.002563166 7 1 -0.001655144 0.009777680 -0.002563166 8 1 0.001926626 -0.000000000 -0.008782415 9 1 0.007966458 -0.000000000 -0.004168723 10 1 0.002908252 -0.009777680 0.000922710 11 1 -0.009303670 -0.000000000 0.006586752 12 1 0.002908252 0.009777680 0.000922710 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708530 RMS 0.005317679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011189759 RMS 0.004620445 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00693 0.00693 0.01575 0.01575 0.02840 Eigenvalues --- 0.06883 0.06883 0.07383 0.07383 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.31806 Eigenvalues --- 0.31806 0.32182 0.32182 0.32182 0.32182 Eigenvalues --- 0.32499 0.32499 0.33195 0.33195 0.56485 RFO step: Lambda=-3.32126586D-03 EMin= 6.93086306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02292222 RMS(Int)= 0.00017529 Iteration 2 RMS(Cart)= 0.00025205 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005518 ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 -0.00129 0.00000 -0.00400 -0.00400 2.84099 R2 2.10513 -0.00963 0.00000 -0.02962 -0.02962 2.07551 R3 2.09941 -0.01119 0.00000 -0.03408 -0.03408 2.06533 R4 2.10513 -0.00963 0.00000 -0.02962 -0.02962 2.07551 R5 2.53835 -0.00523 0.00000 -0.00921 -0.00921 2.52915 R6 2.08710 -0.00898 0.00000 -0.02679 -0.02679 2.06031 R7 2.84500 -0.00129 0.00000 -0.00400 -0.00400 2.84099 R8 2.08710 -0.00898 0.00000 -0.02679 -0.02679 2.06031 R9 2.09941 -0.01119 0.00000 -0.03408 -0.03408 2.06533 R10 2.10513 -0.00963 0.00000 -0.02962 -0.02962 2.07551 R11 2.10513 -0.00963 0.00000 -0.02962 -0.02962 2.07551 A1 1.91531 0.00342 0.00000 0.01990 0.01991 1.93522 A2 1.99483 -0.00399 0.00000 -0.02225 -0.02213 1.97270 A3 1.91531 0.00342 0.00000 0.01990 0.01991 1.93522 A4 1.87151 0.00055 0.00000 0.00542 0.00552 1.87703 A5 1.89225 -0.00422 0.00000 -0.03033 -0.03043 1.86183 A6 1.87151 0.00055 0.00000 0.00542 0.00552 1.87703 A7 2.22312 0.00311 0.00000 0.01392 0.01392 2.23704 A8 2.00752 -0.00198 0.00000 -0.00956 -0.00956 1.99796 A9 2.05254 -0.00113 0.00000 -0.00435 -0.00435 2.04819 A10 2.22312 0.00311 0.00000 0.01392 0.01392 2.23704 A11 2.05254 -0.00113 0.00000 -0.00435 -0.00435 2.04819 A12 2.00752 -0.00198 0.00000 -0.00956 -0.00956 1.99796 A13 1.99483 -0.00399 0.00000 -0.02225 -0.02213 1.97270 A14 1.91531 0.00342 0.00000 0.01990 0.01991 1.93522 A15 1.91531 0.00342 0.00000 0.01990 0.01991 1.93522 A16 1.87151 0.00055 0.00000 0.00542 0.00552 1.87703 A17 1.87151 0.00055 0.00000 0.00542 0.00552 1.87703 A18 1.89225 -0.00422 0.00000 -0.03033 -0.03043 1.86183 D1 -2.10279 -0.00050 0.00000 -0.00645 -0.00637 -2.10916 D2 1.03880 -0.00050 0.00000 -0.00645 -0.00637 1.03243 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10279 0.00050 0.00000 0.00645 0.00637 2.10916 D6 -1.03880 0.00050 0.00000 0.00645 0.00637 -1.03243 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.10279 0.00050 0.00000 0.00645 0.00637 2.10916 D13 -2.10279 -0.00050 0.00000 -0.00645 -0.00637 -2.10916 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.03880 0.00050 0.00000 0.00645 0.00637 -1.03243 D16 1.03880 -0.00050 0.00000 -0.00645 -0.00637 1.03243 Item Value Threshold Converged? Maximum Force 0.011190 0.000450 NO RMS Force 0.004620 0.000300 NO Maximum Displacement 0.053786 0.001800 NO RMS Displacement 0.022868 0.001200 NO Predicted change in Energy=-1.681350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013428 0.000000 -0.003532 2 6 0 0.007494 0.000000 1.499711 3 6 0 1.071061 -0.000000 2.312146 4 6 0 2.526879 -0.000000 1.936951 5 1 0 2.689846 -0.000000 0.856246 6 1 0 3.037256 0.881028 2.348766 7 1 0 3.037256 -0.881028 2.348766 8 1 0 0.881314 -0.000000 3.385775 9 1 0 -0.978427 0.000000 1.965160 10 1 0 -0.544981 0.881028 -0.387625 11 1 0 0.986364 0.000000 -0.445006 12 1 0 -0.544981 -0.881028 -0.387625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503389 0.000000 3 C 2.557046 1.338367 0.000000 4 C 3.196660 2.557046 1.503389 0.000000 5 H 2.836707 2.758453 2.177179 1.092924 0.000000 6 H 3.951733 3.267502 2.154873 1.098311 1.767632 7 H 3.951733 3.267502 2.154873 1.098311 1.767632 8 H 3.505419 2.078653 1.090267 2.192481 3.109550 9 H 2.192481 1.090267 2.078653 3.505419 3.832220 10 H 1.098311 2.154873 3.267502 3.951733 3.575966 11 H 1.092924 2.177179 2.758453 2.836707 2.143620 12 H 1.098311 2.154873 3.267502 3.951733 3.575966 6 7 8 9 10 6 H 0.000000 7 H 1.762057 0.000000 8 H 2.549448 2.549448 0.000000 9 H 4.129052 4.129052 2.340252 0.000000 10 H 4.507801 4.839949 4.129052 2.549448 0.000000 11 H 3.575966 3.575966 3.832220 3.109550 1.767632 12 H 4.839949 4.507801 4.129052 2.549448 1.762057 11 12 11 H 0.000000 12 H 1.767632 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.598330 -0.519922 2 6 0 -0.000000 0.669184 0.661968 3 6 0 -0.000000 -0.669184 0.661968 4 6 0 -0.000000 -1.598330 -0.519922 5 1 0 0.000000 -1.071810 -1.477658 6 1 0 0.881028 -2.253900 -0.502479 7 1 0 -0.881028 -2.253900 -0.502479 8 1 0 0.000000 -1.170126 1.630337 9 1 0 0.000000 1.170126 1.630337 10 1 0 0.881028 2.253900 -0.502479 11 1 0 0.000000 1.071810 -1.477658 12 1 0 -0.881028 2.253900 -0.502479 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3769389 5.0165207 4.0319413 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1254814597 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.36D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/417770/Gau-28631.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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.224759387 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0105 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 0.000857271 0.000000000 -0.000036146 2 6 -0.000086588 -0.000000000 -0.000308546 3 6 0.000320457 -0.000000000 0.000002386 4 6 -0.000190605 0.000000000 -0.000836594 5 1 -0.000240109 -0.000000000 -0.000614461 6 1 0.000079890 -0.000049840 0.000405698 7 1 0.000079890 0.000049840 0.000405698 8 1 -0.000483127 -0.000000000 0.000306052 9 1 -0.000168205 -0.000000000 0.000546614 10 1 -0.000412426 -0.000049840 0.000029629 11 1 0.000655979 -0.000000000 0.000070041 12 1 -0.000412426 0.000049840 0.000029629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857271 RMS 0.000328982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025329 RMS 0.000372096 Search for a local minimum. Step number 2 out of a maximum of 55 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= -1.64D-03 DEPred=-1.68D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4016D-01 Trust test= 9.74D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00693 0.01577 0.01577 0.02840 Eigenvalues --- 0.06914 0.06914 0.07170 0.07231 0.15548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16242 0.22000 0.22458 0.31781 Eigenvalues --- 0.31806 0.32169 0.32182 0.32182 0.32182 Eigenvalues --- 0.32499 0.32908 0.33195 0.34221 0.56316 RFO step: Lambda=-2.82319404D-05 EMin= 6.93086306D-03 Quartic linear search produced a step of -0.02386. Iteration 1 RMS(Cart)= 0.00606023 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 2.38D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84099 -0.00010 0.00010 -0.00045 -0.00035 2.84064 R2 2.07551 0.00015 0.00071 -0.00053 0.00018 2.07569 R3 2.06533 0.00057 0.00081 0.00059 0.00140 2.06673 R4 2.07551 0.00015 0.00071 -0.00053 0.00018 2.07569 R5 2.52915 -0.00055 0.00022 -0.00124 -0.00102 2.52812 R6 2.06031 0.00039 0.00064 0.00025 0.00089 2.06119 R7 2.84099 -0.00010 0.00010 -0.00045 -0.00035 2.84064 R8 2.06031 0.00039 0.00064 0.00025 0.00089 2.06119 R9 2.06533 0.00057 0.00081 0.00059 0.00140 2.06673 R10 2.07551 0.00015 0.00071 -0.00053 0.00018 2.07569 R11 2.07551 0.00015 0.00071 -0.00053 0.00018 2.07569 A1 1.93522 -0.00008 -0.00047 -0.00018 -0.00065 1.93457 A2 1.97270 -0.00031 0.00053 -0.00187 -0.00134 1.97136 A3 1.93522 -0.00008 -0.00047 -0.00018 -0.00065 1.93457 A4 1.87703 0.00034 -0.00013 0.00299 0.00286 1.87989 A5 1.86183 -0.00018 0.00073 -0.00372 -0.00299 1.85884 A6 1.87703 0.00034 -0.00013 0.00299 0.00286 1.87989 A7 2.23704 -0.00103 -0.00033 -0.00408 -0.00441 2.23262 A8 1.99796 0.00095 0.00023 0.00461 0.00484 2.00279 A9 2.04819 0.00008 0.00010 -0.00052 -0.00042 2.04777 A10 2.23704 -0.00103 -0.00033 -0.00408 -0.00441 2.23262 A11 2.04819 0.00008 0.00010 -0.00052 -0.00042 2.04777 A12 1.99796 0.00095 0.00023 0.00461 0.00484 2.00279 A13 1.97270 -0.00031 0.00053 -0.00187 -0.00134 1.97136 A14 1.93522 -0.00008 -0.00047 -0.00018 -0.00065 1.93457 A15 1.93522 -0.00008 -0.00047 -0.00018 -0.00065 1.93457 A16 1.87703 0.00034 -0.00013 0.00299 0.00286 1.87989 A17 1.87703 0.00034 -0.00013 0.00299 0.00286 1.87989 A18 1.86183 -0.00018 0.00073 -0.00372 -0.00299 1.85884 D1 -2.10916 -0.00016 0.00015 -0.00243 -0.00228 -2.11144 D2 1.03243 -0.00016 0.00015 -0.00243 -0.00228 1.03015 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10916 0.00016 -0.00015 0.00243 0.00228 2.11144 D6 -1.03243 0.00016 -0.00015 0.00243 0.00228 -1.03015 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10916 0.00016 -0.00015 0.00243 0.00228 2.11144 D13 -2.10916 -0.00016 0.00015 -0.00243 -0.00228 -2.11144 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.03243 0.00016 -0.00015 0.00243 0.00228 -1.03015 D16 1.03243 -0.00016 0.00015 -0.00243 -0.00228 1.03015 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.018302 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-1.508624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008077 0.000000 -0.001293 2 6 0 0.006207 0.000000 1.501842 3 6 0 1.069344 -0.000000 2.313948 4 6 0 2.523311 -0.000000 1.932378 5 1 0 2.680161 -0.000000 0.850018 6 1 0 3.035440 0.880122 2.344209 7 1 0 3.035440 -0.880122 2.344209 8 1 0 0.879063 -0.000000 3.387959 9 1 0 -0.979942 0.000000 1.967907 10 1 0 -0.540107 0.880122 -0.387071 11 1 0 0.994920 0.000000 -0.437300 12 1 0 -0.540107 -0.880122 -0.387071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503202 0.000000 3 C 2.553659 1.337825 0.000000 4 C 3.185436 2.553659 1.503202 0.000000 5 H 2.819814 2.752255 2.176655 1.093666 0.000000 6 H 3.941952 3.265034 2.154313 1.098406 1.770154 7 H 3.941952 3.265034 2.154313 1.098406 1.770154 8 H 3.503433 2.078296 1.090736 2.195966 3.112089 9 H 2.195966 1.090736 2.078296 3.503433 3.827013 10 H 1.098406 2.154313 3.265034 3.941952 3.560214 11 H 1.093666 2.176655 2.752255 2.819814 2.120665 12 H 1.098406 2.154313 3.265034 3.941952 3.560214 6 7 8 9 10 6 H 0.000000 7 H 1.760245 0.000000 8 H 2.552252 2.552252 0.000000 9 H 4.127894 4.127894 2.339326 0.000000 10 H 4.499380 4.831447 4.127894 2.552252 0.000000 11 H 3.560214 3.560214 3.827013 3.112089 1.770154 12 H 4.831447 4.499380 4.127894 2.552252 1.760245 11 12 11 H 0.000000 12 H 1.770154 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.592718 -0.521705 2 6 0 -0.000000 0.668913 0.664129 3 6 0 -0.000000 -0.668913 0.664129 4 6 0 -0.000000 -1.592718 -0.521705 5 1 0 0.000000 -1.060333 -1.477043 6 1 0 0.880122 -2.249690 -0.505312 7 1 0 -0.880122 -2.249690 -0.505312 8 1 0 -0.000000 -1.169663 1.633125 9 1 0 0.000000 1.169663 1.633125 10 1 0 0.880122 2.249690 -0.505312 11 1 0 0.000000 1.060333 -1.477043 12 1 0 -0.880122 2.249690 -0.505312 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3067636 5.0452095 4.0457299 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.2008390039 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.34D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/417770/Gau-28631.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) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.224773443 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0105 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 0.000252990 -0.000000000 -0.000080993 2 6 -0.000442735 -0.000000000 -0.000305905 3 6 0.000411581 0.000000000 0.000346688 4 6 0.000011601 0.000000000 -0.000265385 5 1 -0.000019911 -0.000000000 0.000138202 6 1 0.000080531 0.000068707 0.000079420 7 1 0.000080531 -0.000068707 0.000079420 8 1 -0.000047891 -0.000000000 0.000016153 9 1 -0.000002988 -0.000000000 0.000050453 10 1 -0.000097805 0.000068707 -0.000056807 11 1 -0.000128099 -0.000000000 0.000055559 12 1 -0.000097805 -0.000068707 -0.000056807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442735 RMS 0.000152248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649878 RMS 0.000122771 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-05 DEPred=-1.51D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 5.7208D-01 4.1393D-02 Trust test= 9.32D-01 RLast= 1.38D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00693 0.00693 0.01574 0.01574 0.02840 Eigenvalues --- 0.06657 0.06917 0.06917 0.07247 0.14766 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16156 0.22000 0.24458 0.31806 Eigenvalues --- 0.31904 0.32182 0.32182 0.32182 0.32365 Eigenvalues --- 0.32499 0.33105 0.33195 0.35043 0.60954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57226929D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04957 -0.04957 Iteration 1 RMS(Cart)= 0.00121435 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.91D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84064 0.00014 -0.00002 0.00041 0.00039 2.84103 R2 2.07569 0.00012 0.00001 0.00036 0.00037 2.07606 R3 2.06673 -0.00014 0.00007 -0.00039 -0.00032 2.06640 R4 2.07569 0.00012 0.00001 0.00036 0.00037 2.07606 R5 2.52812 0.00065 -0.00005 0.00107 0.00102 2.52915 R6 2.06119 0.00002 0.00004 0.00007 0.00012 2.06131 R7 2.84064 0.00014 -0.00002 0.00041 0.00039 2.84103 R8 2.06119 0.00002 0.00004 0.00007 0.00012 2.06131 R9 2.06673 -0.00014 0.00007 -0.00039 -0.00032 2.06640 R10 2.07569 0.00012 0.00001 0.00036 0.00037 2.07606 R11 2.07569 0.00012 0.00001 0.00036 0.00037 2.07606 A1 1.93457 0.00001 -0.00003 0.00001 -0.00003 1.93454 A2 1.97136 0.00001 -0.00007 0.00017 0.00010 1.97146 A3 1.93457 0.00001 -0.00003 0.00001 -0.00003 1.93454 A4 1.87989 0.00001 0.00014 0.00014 0.00028 1.88017 A5 1.85884 -0.00005 -0.00015 -0.00049 -0.00064 1.85820 A6 1.87989 0.00001 0.00014 0.00014 0.00028 1.88017 A7 2.23262 0.00018 -0.00022 0.00077 0.00055 2.23317 A8 2.00279 -0.00004 0.00024 -0.00012 0.00012 2.00291 A9 2.04777 -0.00014 -0.00002 -0.00065 -0.00067 2.04710 A10 2.23262 0.00018 -0.00022 0.00077 0.00055 2.23317 A11 2.04777 -0.00014 -0.00002 -0.00065 -0.00067 2.04710 A12 2.00279 -0.00004 0.00024 -0.00012 0.00012 2.00291 A13 1.97136 0.00001 -0.00007 0.00017 0.00010 1.97146 A14 1.93457 0.00001 -0.00003 0.00001 -0.00003 1.93454 A15 1.93457 0.00001 -0.00003 0.00001 -0.00003 1.93454 A16 1.87989 0.00001 0.00014 0.00014 0.00028 1.88017 A17 1.87989 0.00001 0.00014 0.00014 0.00028 1.88017 A18 1.85884 -0.00005 -0.00015 -0.00049 -0.00064 1.85820 D1 -2.11144 -0.00002 -0.00011 -0.00030 -0.00041 -2.11185 D2 1.03015 -0.00002 -0.00011 -0.00030 -0.00041 1.02974 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11144 0.00002 0.00011 0.00030 0.00041 2.11185 D6 -1.03015 0.00002 0.00011 0.00030 0.00041 -1.02974 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11144 0.00002 0.00011 0.00030 0.00041 2.11185 D13 -2.11144 -0.00002 -0.00011 -0.00030 -0.00041 -2.11185 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.03015 0.00002 0.00011 0.00030 0.00041 -1.02974 D16 1.03015 -0.00002 -0.00011 -0.00030 -0.00041 1.02974 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-7.861318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008837 0.000000 -0.002027 2 6 0 0.006274 -0.000000 1.501307 3 6 0 1.069841 -0.000000 2.313742 4 6 0 2.524219 -0.000000 1.932918 5 1 0 2.681747 0.000000 0.850830 6 1 0 3.036279 0.880070 2.345468 7 1 0 3.036279 -0.880070 2.345468 8 1 0 0.878833 -0.000000 3.387687 9 1 0 -0.979619 -0.000000 1.968057 10 1 0 -0.541542 0.880070 -0.387550 11 1 0 0.993720 0.000000 -0.438616 12 1 0 -0.541542 -0.880070 -0.387550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503410 0.000000 3 C 2.554669 1.338367 0.000000 4 C 3.187536 2.554669 1.503410 0.000000 5 H 2.822517 2.753411 2.176776 1.093494 0.000000 6 H 3.944361 3.266199 2.154624 1.098602 1.770356 7 H 3.944361 3.266199 2.154624 1.098602 1.770356 8 H 3.504014 2.078409 1.090798 2.196281 3.112257 9 H 2.196281 1.090798 2.078409 3.504014 3.828027 10 H 1.098602 2.154624 3.266199 3.944361 3.563383 11 H 1.093494 2.176776 2.753411 2.822517 2.124172 12 H 1.098602 2.154624 3.266199 3.944361 3.563383 6 7 8 9 10 6 H 0.000000 7 H 1.760140 0.000000 8 H 2.552512 2.552512 0.000000 9 H 4.128486 4.128486 2.338629 0.000000 10 H 4.502243 4.834075 4.128486 2.552512 0.000000 11 H 3.563383 3.563383 3.828027 3.112257 1.770356 12 H 4.834075 4.502243 4.128486 2.552512 1.760140 11 12 11 H 0.000000 12 H 1.770356 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.593768 -0.521643 2 6 0 -0.000000 0.669183 0.663847 3 6 0 -0.000000 -0.669183 0.663847 4 6 0 -0.000000 -1.593768 -0.521643 5 1 0 0.000000 -1.062086 -1.477177 6 1 0 0.880070 -2.251121 -0.504638 7 1 0 -0.880070 -2.251121 -0.504638 8 1 0 -0.000000 -1.169315 1.633232 9 1 0 0.000000 1.169315 1.633232 10 1 0 0.880070 2.251121 -0.504638 11 1 0 0.000000 1.062086 -1.477177 12 1 0 -0.880070 2.251121 -0.504638 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3130756 5.0391512 4.0421968 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1703915570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.35D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/417770/Gau-28631.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) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.224774214 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0105 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 0.000020181 0.000000000 0.000021081 2 6 -0.000008330 -0.000000000 -0.000025574 3 6 0.000026864 0.000000000 0.000001311 4 6 -0.000025647 0.000000000 -0.000013926 5 1 -0.000008744 -0.000000000 0.000023125 6 1 -0.000001719 0.000004134 -0.000000003 7 1 -0.000001719 -0.000004134 -0.000000003 8 1 -0.000006817 -0.000000000 -0.000024088 9 1 0.000025033 -0.000000000 0.000000242 10 1 0.000000455 0.000004134 0.000001658 11 1 -0.000020011 -0.000000000 0.000014519 12 1 0.000000455 -0.000004134 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026864 RMS 0.000012590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038924 RMS 0.000011998 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.71D-07 DEPred=-7.86D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.48D-03 DXMaxT set to 3.40D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00693 0.00693 0.01574 0.01574 0.02840 Eigenvalues --- 0.06699 0.06915 0.06915 0.07248 0.14263 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16122 0.22000 0.24448 0.31441 Eigenvalues --- 0.31806 0.32182 0.32182 0.32182 0.32499 Eigenvalues --- 0.32769 0.33195 0.34242 0.34657 0.62548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.83501090D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99628 0.00555 -0.00184 Iteration 1 RMS(Cart)= 0.00006551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.74D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84103 -0.00004 -0.00000 -0.00011 -0.00011 2.84092 R2 2.07606 0.00000 -0.00000 0.00001 0.00001 2.07607 R3 2.06640 -0.00002 0.00000 -0.00008 -0.00008 2.06633 R4 2.07606 0.00000 -0.00000 0.00001 0.00001 2.07607 R5 2.52915 -0.00002 -0.00001 -0.00002 -0.00002 2.52912 R6 2.06131 -0.00002 0.00000 -0.00007 -0.00006 2.06124 R7 2.84103 -0.00004 -0.00000 -0.00011 -0.00011 2.84092 R8 2.06131 -0.00002 0.00000 -0.00007 -0.00006 2.06124 R9 2.06640 -0.00002 0.00000 -0.00008 -0.00008 2.06633 R10 2.07606 0.00000 -0.00000 0.00001 0.00001 2.07607 R11 2.07606 0.00000 -0.00000 0.00001 0.00001 2.07607 A1 1.93454 -0.00000 -0.00000 -0.00000 -0.00001 1.93454 A2 1.97146 -0.00001 -0.00000 -0.00005 -0.00005 1.97140 A3 1.93454 -0.00000 -0.00000 -0.00000 -0.00001 1.93454 A4 1.88017 0.00000 0.00000 0.00001 0.00002 1.88019 A5 1.85820 0.00000 -0.00000 0.00004 0.00003 1.85823 A6 1.88017 0.00000 0.00000 0.00001 0.00002 1.88019 A7 2.23317 0.00000 -0.00001 0.00002 0.00001 2.23318 A8 2.00291 0.00001 0.00001 0.00006 0.00007 2.00298 A9 2.04710 -0.00001 0.00000 -0.00008 -0.00008 2.04702 A10 2.23317 0.00000 -0.00001 0.00002 0.00001 2.23318 A11 2.04710 -0.00001 0.00000 -0.00008 -0.00008 2.04702 A12 2.00291 0.00001 0.00001 0.00006 0.00007 2.00298 A13 1.97146 -0.00001 -0.00000 -0.00005 -0.00005 1.97140 A14 1.93454 -0.00000 -0.00000 -0.00000 -0.00001 1.93454 A15 1.93454 -0.00000 -0.00000 -0.00000 -0.00001 1.93454 A16 1.88017 0.00000 0.00000 0.00001 0.00002 1.88019 A17 1.88017 0.00000 0.00000 0.00001 0.00002 1.88019 A18 1.85820 0.00000 -0.00000 0.00004 0.00003 1.85823 D1 -2.11185 0.00000 -0.00000 0.00002 0.00002 -2.11183 D2 1.02974 0.00000 -0.00000 0.00002 0.00002 1.02976 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 2.11185 -0.00000 0.00000 -0.00002 -0.00002 2.11183 D6 -1.02974 -0.00000 0.00000 -0.00002 -0.00002 -1.02976 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.11185 -0.00000 0.00000 -0.00002 -0.00002 2.11183 D13 -2.11185 0.00000 -0.00000 0.00002 0.00002 -2.11183 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 -1.02974 -0.00000 0.00000 -0.00002 -0.00002 -1.02976 D16 1.02974 0.00000 -0.00000 0.00002 0.00002 1.02976 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.068305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5034 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0908 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.8411 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9561 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.8411 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.7257 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.4671 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7257 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9513 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.7583 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2904 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9513 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2904 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9561 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.8411 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8411 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7257 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.7257 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.4671 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.0002 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.9998 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.0002 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.9998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 121.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -121.0002 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -58.9998 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 58.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008837 0.000000 -0.002027 2 6 0 0.006274 -0.000000 1.501307 3 6 0 1.069841 -0.000000 2.313742 4 6 0 2.524219 -0.000000 1.932918 5 1 0 2.681747 0.000000 0.850830 6 1 0 3.036279 0.880070 2.345468 7 1 0 3.036279 -0.880070 2.345468 8 1 0 0.878833 -0.000000 3.387687 9 1 0 -0.979619 -0.000000 1.968057 10 1 0 -0.541542 0.880070 -0.387550 11 1 0 0.993720 0.000000 -0.438616 12 1 0 -0.541542 -0.880070 -0.387550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503410 0.000000 3 C 2.554669 1.338367 0.000000 4 C 3.187536 2.554669 1.503410 0.000000 5 H 2.822517 2.753411 2.176776 1.093494 0.000000 6 H 3.944361 3.266199 2.154624 1.098602 1.770356 7 H 3.944361 3.266199 2.154624 1.098602 1.770356 8 H 3.504014 2.078409 1.090798 2.196281 3.112257 9 H 2.196281 1.090798 2.078409 3.504014 3.828027 10 H 1.098602 2.154624 3.266199 3.944361 3.563383 11 H 1.093494 2.176776 2.753411 2.822517 2.124172 12 H 1.098602 2.154624 3.266199 3.944361 3.563383 6 7 8 9 10 6 H 0.000000 7 H 1.760140 0.000000 8 H 2.552512 2.552512 0.000000 9 H 4.128486 4.128486 2.338629 0.000000 10 H 4.502243 4.834075 4.128486 2.552512 0.000000 11 H 3.563383 3.563383 3.828027 3.112257 1.770356 12 H 4.834075 4.502243 4.128486 2.552512 1.760140 11 12 11 H 0.000000 12 H 1.770356 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.593768 -0.521643 2 6 0 0.000000 0.669183 0.663847 3 6 0 -0.000000 -0.669183 0.663847 4 6 0 -0.000000 -1.593768 -0.521643 5 1 0 -0.000000 -1.062086 -1.477177 6 1 0 0.880070 -2.251121 -0.504638 7 1 0 -0.880070 -2.251121 -0.504638 8 1 0 0.000000 -1.169315 1.633232 9 1 0 0.000000 1.169315 1.633232 10 1 0 0.880070 2.251121 -0.504638 11 1 0 0.000000 1.062086 -1.477177 12 1 0 -0.880070 2.251121 -0.504638 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3130756 5.0391512 4.0421968 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17845 -10.17762 -10.17700 -10.17698 -0.78838 Alpha occ. eigenvalues -- -0.71735 -0.64953 -0.52079 -0.47160 -0.41154 Alpha occ. eigenvalues -- -0.40730 -0.39674 -0.38062 -0.35766 -0.32707 Alpha occ. eigenvalues -- -0.23460 Alpha virt. eigenvalues -- 0.03685 0.10287 0.12004 0.14312 0.16859 Alpha virt. eigenvalues -- 0.17604 0.18995 0.19041 0.22344 0.22588 Alpha virt. eigenvalues -- 0.31678 0.46214 0.49389 0.51373 0.52174 Alpha virt. eigenvalues -- 0.59971 0.62131 0.62872 0.65353 0.68104 Alpha virt. eigenvalues -- 0.68872 0.74727 0.78602 0.80659 0.86343 Alpha virt. eigenvalues -- 0.89547 0.89634 0.90139 0.92484 0.93102 Alpha virt. eigenvalues -- 0.96060 1.00101 1.13950 1.23459 1.26702 Alpha virt. eigenvalues -- 1.36850 1.49243 1.53873 1.56708 1.75222 Alpha virt. eigenvalues -- 1.79428 1.86170 1.95886 2.01058 2.04906 Alpha virt. eigenvalues -- 2.06157 2.10118 2.27541 2.28680 2.32402 Alpha virt. eigenvalues -- 2.41220 2.49835 2.50986 2.52083 2.81394 Alpha virt. eigenvalues -- 2.99442 4.09579 4.21171 4.30054 4.49042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110002 0.379319 -0.037305 -0.019715 0.003452 0.000435 2 C 0.379319 4.800132 0.721647 -0.037305 -0.006448 -0.000156 3 C -0.037305 0.721647 4.800132 0.379319 -0.031907 -0.031012 4 C -0.019715 -0.037305 0.379319 5.110002 0.370003 0.368790 5 H 0.003452 -0.006448 -0.031907 0.370003 0.560237 -0.029036 6 H 0.000435 -0.000156 -0.031012 0.368790 -0.029036 0.574291 7 H 0.000435 -0.000156 -0.031012 0.368790 -0.029036 -0.036043 8 H 0.006744 -0.034682 0.362360 -0.063352 0.004864 -0.001026 9 H -0.063352 0.362360 -0.034682 0.006744 -0.000018 -0.000170 10 H 0.368790 -0.031012 -0.000156 0.000435 -0.000191 0.000043 11 H 0.370003 -0.031907 -0.006448 0.003452 0.006417 -0.000191 12 H 0.368790 -0.031012 -0.000156 0.000435 -0.000191 -0.000023 7 8 9 10 11 12 1 C 0.000435 0.006744 -0.063352 0.368790 0.370003 0.368790 2 C -0.000156 -0.034682 0.362360 -0.031012 -0.031907 -0.031012 3 C -0.031012 0.362360 -0.034682 -0.000156 -0.006448 -0.000156 4 C 0.368790 -0.063352 0.006744 0.000435 0.003452 0.000435 5 H -0.029036 0.004864 -0.000018 -0.000191 0.006417 -0.000191 6 H -0.036043 -0.001026 -0.000170 0.000043 -0.000191 -0.000023 7 H 0.574291 -0.001026 -0.000170 -0.000023 -0.000191 0.000043 8 H -0.001026 0.620081 -0.011939 -0.000170 -0.000018 -0.000170 9 H -0.000170 -0.011939 0.620081 -0.001026 0.004864 -0.001026 10 H -0.000023 -0.000170 -0.001026 0.574291 -0.029036 -0.036043 11 H -0.000191 -0.000018 0.004864 -0.029036 0.560237 -0.029036 12 H 0.000043 -0.000170 -0.001026 -0.036043 -0.029036 0.574291 Mulliken charges: 1 1 C -0.487599 2 C -0.090780 3 C -0.090780 4 C -0.487599 5 H 0.151851 6 H 0.154097 7 H 0.154097 8 H 0.118334 9 H 0.118334 10 H 0.154097 11 H 0.151851 12 H 0.154097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027554 2 C 0.027554 3 C 0.027554 4 C -0.027554 Electronic spatial extent (au): = 356.2276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.1786 Tot= 0.1786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5729 YY= -24.8127 ZZ= -25.7570 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5254 YY= 1.2349 ZZ= 0.2905 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1135 XYY= 0.0000 XXY= -0.0000 XXZ= -1.1315 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.1449 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8106 YYYY= -323.0880 ZZZZ= -114.8815 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -57.0741 XXZZ= -28.8119 YYZZ= -75.1676 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.171703915570D+02 E-N=-5.972852877535D+02 KE= 1.555946888247D+02 Symmetry A1 KE= 7.597563856178D+01 Symmetry A2 KE= 1.933827272880D+00 Symmetry B1 KE= 4.099143648489D+00 Symmetry B2 KE= 7.358607934154D+01 B after Tr= -0.001216 -0.000000 0.001593 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,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50341021 B2=1.33836684 B3=1.50341021 B4=1.09349438 B5=1.09860166 B6=1.09860166 B7=1.09079806 B8=1.09079806 B9=1.09860166 B10=1.09349438 B11=1.09860166 A1=127.95130441 A2=127.95130441 A3=112.95607174 A4=110.84109749 A5=110.84109749 A6=117.29038213 A7=117.29038213 A8=110.84109749 A9=112.95607174 A10=110.84109749 D1=0. D2=0. D3=121.00018645 D4=-121.00018645 D5=180. D6=180. D7=-121.00018645 D8=0. D9=121.00018645 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H8\BESSELMAN\30-Sep-2019\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8 cis-2-butene\\0,1 \C,-0.008836767,0.,-0.0020269067\C,0.0062743981,0.,1.5013073558\C,1.06 98414989,0.,2.3137424686\C,2.5242193644,0.,1.9329179993\H,2.6817467769 ,0.,0.8508297032\H,3.0362791675,0.8800699049,2.3454677973\H,3.03627916 75,-0.8800699049,2.3454677973\H,0.8788326309,0.,3.3876866099\H,-0.9796 185185,0.,1.9680573566\H,-0.5415419115,0.8800699049,-0.3875496773\H,0. 9937197738,0.,-0.4386163577\H,-0.5415419115,-0.8800699049,-0.387549677 3\\Version=ES64L-G16RevC.01\State=1-A1\HF=-157.2247742\RMSD=7.839e-09\ RMSF=1.259e-05\Dipole=0.0426474,0.,-0.0558302\Quadrupole=0.6593715,-1. 1340785,0.474707,0.,0.3386895,0.\PG=C02V [SGV(C4H4),X(H4)]\\@ The archive entry for this job was punched. In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 39.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:34:22 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417770/Gau-28631.chk" ----------------- C4H8 cis-2-butene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.008836767,0.,-0.0020269067 C,0,0.0062743981,0.,1.5013073558 C,0,1.0698414989,0.,2.3137424686 C,0,2.5242193644,0.,1.9329179993 H,0,2.6817467769,0.,0.8508297032 H,0,3.0362791675,0.8800699049,2.3454677973 H,0,3.0362791675,-0.8800699049,2.3454677973 H,0,0.8788326309,0.,3.3876866099 H,0,-0.9796185185,0.,1.9680573566 H,0,-0.5415419115,0.8800699049,-0.3875496773 H,0,0.9937197738,0.,-0.4386163577 H,0,-0.5415419115,-0.8800699049,-0.3875496773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0986 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3384 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5034 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0986 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.8411 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.9561 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.8411 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.7257 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.4671 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.7257 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.9513 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 114.7583 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.2904 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9513 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.2904 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.7583 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.9561 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.8411 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 110.8411 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.7257 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.7257 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 106.4671 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -121.0002 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 58.9998 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 121.0002 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -58.9998 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 121.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) -121.0002 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) -58.9998 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 58.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.008837 0.000000 -0.002027 2 6 0 0.006274 -0.000000 1.501307 3 6 0 1.069841 -0.000000 2.313742 4 6 0 2.524219 -0.000000 1.932918 5 1 0 2.681747 0.000000 0.850830 6 1 0 3.036279 0.880070 2.345468 7 1 0 3.036279 -0.880070 2.345468 8 1 0 0.878833 -0.000000 3.387687 9 1 0 -0.979619 -0.000000 1.968057 10 1 0 -0.541542 0.880070 -0.387550 11 1 0 0.993720 0.000000 -0.438616 12 1 0 -0.541542 -0.880070 -0.387550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503410 0.000000 3 C 2.554669 1.338367 0.000000 4 C 3.187536 2.554669 1.503410 0.000000 5 H 2.822517 2.753411 2.176776 1.093494 0.000000 6 H 3.944361 3.266199 2.154624 1.098602 1.770356 7 H 3.944361 3.266199 2.154624 1.098602 1.770356 8 H 3.504014 2.078409 1.090798 2.196281 3.112257 9 H 2.196281 1.090798 2.078409 3.504014 3.828027 10 H 1.098602 2.154624 3.266199 3.944361 3.563383 11 H 1.093494 2.176776 2.753411 2.822517 2.124172 12 H 1.098602 2.154624 3.266199 3.944361 3.563383 6 7 8 9 10 6 H 0.000000 7 H 1.760140 0.000000 8 H 2.552512 2.552512 0.000000 9 H 4.128486 4.128486 2.338629 0.000000 10 H 4.502243 4.834075 4.128486 2.552512 0.000000 11 H 3.563383 3.563383 3.828027 3.112257 1.770356 12 H 4.834075 4.502243 4.128486 2.552512 1.760140 11 12 11 H 0.000000 12 H 1.770356 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 1.593768 -0.521643 2 6 0 -0.000000 0.669183 0.663847 3 6 0 -0.000000 -0.669183 0.663847 4 6 0 -0.000000 -1.593768 -0.521643 5 1 0 0.000000 -1.062086 -1.477177 6 1 0 0.880070 -2.251121 -0.504638 7 1 0 -0.880070 -2.251121 -0.504638 8 1 0 0.000000 -1.169315 1.633232 9 1 0 0.000000 1.169315 1.633232 10 1 0 0.880070 2.251121 -0.504638 11 1 0 0.000000 1.062086 -1.477177 12 1 0 -0.880070 2.251121 -0.504638 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3130756 5.0391512 4.0421968 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1703915570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.35D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/417770/Gau-28631.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) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5421877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -157.224774214 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5426902. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.33D-15 5.56D-09 XBig12= 5.46D+01 6.03D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.33D-15 5.56D-09 XBig12= 1.22D+01 1.27D+00. 18 vectors produced by pass 2 Test12= 5.33D-15 5.56D-09 XBig12= 6.56D-01 1.64D-01. 18 vectors produced by pass 3 Test12= 5.33D-15 5.56D-09 XBig12= 3.35D-03 1.31D-02. 18 vectors produced by pass 4 Test12= 5.33D-15 5.56D-09 XBig12= 9.09D-06 6.42D-04. 15 vectors produced by pass 5 Test12= 5.33D-15 5.56D-09 XBig12= 9.58D-09 1.48D-05. 4 vectors produced by pass 6 Test12= 5.33D-15 5.56D-09 XBig12= 8.69D-12 4.44D-07. 1 vectors produced by pass 7 Test12= 5.33D-15 5.56D-09 XBig12= 1.03D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 110 with 18 vectors. Isotropic polarizability for W= 0.000000 42.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17845 -10.17762 -10.17700 -10.17698 -0.78838 Alpha occ. eigenvalues -- -0.71735 -0.64953 -0.52079 -0.47160 -0.41154 Alpha occ. eigenvalues -- -0.40730 -0.39674 -0.38062 -0.35766 -0.32707 Alpha occ. eigenvalues -- -0.23460 Alpha virt. eigenvalues -- 0.03685 0.10287 0.12004 0.14312 0.16859 Alpha virt. eigenvalues -- 0.17604 0.18995 0.19041 0.22344 0.22588 Alpha virt. eigenvalues -- 0.31678 0.46214 0.49389 0.51373 0.52174 Alpha virt. eigenvalues -- 0.59971 0.62131 0.62872 0.65353 0.68104 Alpha virt. eigenvalues -- 0.68872 0.74727 0.78602 0.80659 0.86343 Alpha virt. eigenvalues -- 0.89547 0.89634 0.90139 0.92484 0.93102 Alpha virt. eigenvalues -- 0.96060 1.00101 1.13950 1.23459 1.26702 Alpha virt. eigenvalues -- 1.36850 1.49243 1.53873 1.56708 1.75222 Alpha virt. eigenvalues -- 1.79428 1.86170 1.95886 2.01058 2.04906 Alpha virt. eigenvalues -- 2.06157 2.10118 2.27541 2.28680 2.32402 Alpha virt. eigenvalues -- 2.41220 2.49835 2.50986 2.52083 2.81394 Alpha virt. eigenvalues -- 2.99442 4.09579 4.21171 4.30054 4.49042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110002 0.379319 -0.037305 -0.019715 0.003452 0.000435 2 C 0.379319 4.800132 0.721647 -0.037305 -0.006448 -0.000156 3 C -0.037305 0.721647 4.800132 0.379319 -0.031907 -0.031012 4 C -0.019715 -0.037305 0.379319 5.110002 0.370003 0.368790 5 H 0.003452 -0.006448 -0.031907 0.370003 0.560237 -0.029036 6 H 0.000435 -0.000156 -0.031012 0.368790 -0.029036 0.574291 7 H 0.000435 -0.000156 -0.031012 0.368790 -0.029036 -0.036043 8 H 0.006744 -0.034682 0.362360 -0.063352 0.004864 -0.001026 9 H -0.063352 0.362360 -0.034682 0.006744 -0.000018 -0.000170 10 H 0.368790 -0.031012 -0.000156 0.000435 -0.000191 0.000043 11 H 0.370003 -0.031907 -0.006448 0.003452 0.006417 -0.000191 12 H 0.368790 -0.031012 -0.000156 0.000435 -0.000191 -0.000023 7 8 9 10 11 12 1 C 0.000435 0.006744 -0.063352 0.368790 0.370003 0.368790 2 C -0.000156 -0.034682 0.362360 -0.031012 -0.031907 -0.031012 3 C -0.031012 0.362360 -0.034682 -0.000156 -0.006448 -0.000156 4 C 0.368790 -0.063352 0.006744 0.000435 0.003452 0.000435 5 H -0.029036 0.004864 -0.000018 -0.000191 0.006417 -0.000191 6 H -0.036043 -0.001026 -0.000170 0.000043 -0.000191 -0.000023 7 H 0.574291 -0.001026 -0.000170 -0.000023 -0.000191 0.000043 8 H -0.001026 0.620081 -0.011939 -0.000170 -0.000018 -0.000170 9 H -0.000170 -0.011939 0.620081 -0.001026 0.004864 -0.001026 10 H -0.000023 -0.000170 -0.001026 0.574291 -0.029036 -0.036043 11 H -0.000191 -0.000018 0.004864 -0.029036 0.560237 -0.029036 12 H 0.000043 -0.000170 -0.001026 -0.036043 -0.029036 0.574291 Mulliken charges: 1 1 C -0.487600 2 C -0.090780 3 C -0.090780 4 C -0.487600 5 H 0.151851 6 H 0.154097 7 H 0.154097 8 H 0.118334 9 H 0.118334 10 H 0.154097 11 H 0.151851 12 H 0.154097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027555 2 C 0.027555 3 C 0.027555 4 C -0.027555 APT charges: 1 1 C 0.064492 2 C 0.028338 3 C 0.028338 4 C 0.064492 5 H -0.012457 6 H -0.028286 7 H -0.028286 8 H -0.023802 9 H -0.023802 10 H -0.028286 11 H -0.012457 12 H -0.028286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004536 2 C 0.004536 3 C 0.004536 4 C -0.004536 Electronic spatial extent (au): = 356.2276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1786 Tot= 0.1786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5729 YY= -24.8127 ZZ= -25.7570 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5254 YY= 1.2349 ZZ= 0.2905 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1135 XYY= 0.0000 XXY= -0.0000 XXZ= -1.1315 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.1449 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8106 YYYY= -323.0880 ZZZZ= -114.8815 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -57.0741 XXZZ= -28.8119 YYZZ= -75.1676 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.171703915570D+02 E-N=-5.972852889348D+02 KE= 1.555946893455D+02 Symmetry A1 KE= 7.597563876788D+01 Symmetry A2 KE= 1.933827352903D+00 Symmetry B1 KE= 4.099143711709D+00 Symmetry B2 KE= 7.358607951299D+01 Exact polarizability: 29.026 0.000 59.628 -0.000 0.000 40.118 Approx polarizability: 39.331 0.000 83.289 -0.000 -0.000 52.313 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 --- -9.0225 -6.2874 -4.4818 -0.0010 -0.0008 0.0005 Low frequencies --- 133.5081 154.9004 292.1454 Diagonal vibrational polarizability: 3.3849402 1.3530648 0.4003054 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 B1 A2 A1 Frequencies -- 133.5081 154.8999 292.1454 Red. masses -- 1.0593 1.0353 2.6157 Frc consts -- 0.0111 0.0146 0.1315 IR Inten -- 0.8798 0.0000 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.24 0.07 2 6 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.10 3 6 0.04 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.10 4 6 -0.03 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.24 0.07 5 1 0.34 -0.00 -0.00 0.45 -0.00 -0.00 -0.00 -0.44 -0.05 6 1 -0.26 -0.30 0.18 -0.16 -0.26 0.24 -0.00 -0.24 0.23 7 1 -0.26 0.30 -0.18 -0.16 0.26 -0.24 0.00 -0.24 0.23 8 1 0.05 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.10 -0.05 9 1 0.05 0.00 0.00 0.01 -0.00 0.00 0.00 -0.10 -0.05 10 1 -0.26 0.30 0.18 0.16 -0.26 -0.24 -0.00 0.24 0.23 11 1 0.34 -0.00 0.00 -0.45 0.00 -0.00 0.00 0.44 -0.05 12 1 -0.26 -0.30 -0.18 0.16 0.26 0.24 0.00 0.24 0.23 4 5 6 A2 B2 B1 Frequencies -- 395.3416 571.9997 700.9351 Red. masses -- 2.3283 2.2331 1.1000 Frc consts -- 0.2144 0.4305 0.3184 IR Inten -- 0.0000 6.8439 32.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.00 -0.08 0.07 -0.01 0.00 -0.00 2 6 0.24 -0.00 0.00 -0.00 0.13 0.17 -0.06 -0.00 -0.00 3 6 -0.24 0.00 0.00 -0.00 0.13 -0.17 -0.06 -0.00 0.00 4 6 0.05 0.00 -0.00 0.00 -0.08 -0.07 -0.01 0.00 0.00 5 1 0.17 0.00 0.00 -0.00 -0.46 -0.28 0.12 0.00 0.00 6 1 0.21 0.21 0.20 -0.01 -0.09 0.20 0.08 0.12 0.18 7 1 0.21 -0.21 -0.20 0.01 -0.09 0.20 0.08 -0.12 -0.18 8 1 -0.40 -0.00 0.00 0.00 -0.01 -0.23 0.62 0.00 0.00 9 1 0.40 0.00 0.00 0.00 -0.01 0.23 0.62 0.00 -0.00 10 1 -0.21 0.21 -0.20 0.01 -0.09 -0.20 0.08 -0.12 0.18 11 1 -0.17 -0.00 0.00 -0.00 -0.46 0.28 0.12 0.00 -0.00 12 1 -0.21 -0.21 0.20 -0.01 -0.09 -0.20 0.08 0.12 -0.18 7 8 9 A1 B2 A2 Frequencies -- 876.7231 989.9467 1012.0549 Red. masses -- 2.5478 1.9365 1.1203 Frc consts -- 1.1538 1.1181 0.6761 IR Inten -- 0.4091 13.4809 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.11 -0.00 0.13 -0.09 0.03 -0.00 0.00 2 6 0.00 0.07 0.16 0.00 -0.11 0.07 0.06 -0.00 -0.00 3 6 -0.00 -0.07 0.16 0.00 -0.11 -0.07 -0.06 0.00 -0.00 4 6 -0.00 -0.17 -0.11 -0.00 0.13 0.09 -0.03 0.00 0.00 5 1 0.00 0.16 0.07 0.00 -0.10 -0.04 0.05 0.00 0.00 6 1 0.02 -0.15 -0.40 -0.03 0.10 0.33 0.03 0.09 0.11 7 1 -0.02 -0.15 -0.40 0.03 0.10 0.33 0.03 -0.09 -0.11 8 1 0.00 -0.07 0.16 0.00 -0.39 -0.21 0.67 0.00 -0.00 9 1 -0.00 0.07 0.16 0.00 -0.39 0.21 -0.67 -0.00 -0.00 10 1 0.02 0.15 -0.40 0.03 0.10 -0.33 -0.03 0.09 -0.11 11 1 -0.00 -0.16 0.07 0.00 -0.10 0.04 -0.05 -0.00 0.00 12 1 -0.02 0.15 -0.40 -0.03 0.10 -0.33 -0.03 -0.09 0.11 10 11 12 A1 A2 B1 Frequencies -- 1036.1083 1070.5510 1080.6979 Red. masses -- 1.4234 1.5842 1.4316 Frc consts -- 0.9003 1.0698 0.9851 IR Inten -- 0.8432 0.0000 0.9557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.10 -0.11 -0.00 -0.00 0.11 -0.00 -0.00 2 6 -0.00 -0.01 -0.09 0.12 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.01 -0.09 -0.12 -0.00 0.00 -0.09 0.00 -0.00 4 6 0.00 -0.03 0.10 0.11 0.00 -0.00 0.11 -0.00 0.00 5 1 -0.00 0.39 0.33 -0.23 -0.00 -0.00 -0.22 0.00 0.00 6 1 0.04 0.03 -0.23 -0.13 -0.32 -0.29 -0.12 -0.30 -0.28 7 1 -0.04 0.03 -0.23 -0.13 0.32 0.29 -0.12 0.30 0.28 8 1 -0.00 0.33 0.07 0.15 -0.00 0.00 0.26 0.00 -0.00 9 1 0.00 -0.33 0.07 -0.15 0.00 0.00 0.26 0.00 0.00 10 1 0.04 -0.03 -0.23 0.13 -0.32 0.29 -0.12 0.30 -0.28 11 1 0.00 -0.39 0.33 0.23 0.00 -0.00 -0.22 0.00 -0.00 12 1 -0.04 -0.03 -0.23 0.13 0.32 -0.29 -0.12 -0.30 0.28 13 14 15 B2 A1 B2 Frequencies -- 1171.6935 1306.6663 1414.3400 Red. masses -- 2.0361 1.1389 1.2101 Frc consts -- 1.6469 1.1457 1.4262 IR Inten -- 1.2062 0.0378 5.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 0.00 -0.02 -0.05 0.00 -0.03 0.07 2 6 0.00 0.02 0.17 0.00 -0.04 0.03 0.00 -0.04 0.04 3 6 0.00 0.02 -0.17 -0.00 0.04 0.03 0.00 -0.04 -0.04 4 6 -0.00 -0.06 0.12 -0.00 0.02 -0.05 0.00 -0.03 -0.07 5 1 -0.00 0.42 0.38 0.00 -0.13 -0.14 -0.00 0.28 0.12 6 1 0.07 0.03 -0.19 -0.03 -0.02 0.04 0.08 0.11 0.32 7 1 -0.07 0.03 -0.19 0.03 -0.02 0.04 -0.08 0.11 0.32 8 1 -0.00 -0.04 -0.20 0.00 0.59 0.31 0.00 0.36 0.17 9 1 -0.00 -0.04 0.20 -0.00 -0.59 0.31 0.00 0.36 -0.17 10 1 -0.07 0.03 0.19 -0.03 0.02 0.04 -0.08 0.11 -0.32 11 1 -0.00 0.42 -0.38 -0.00 0.13 -0.14 -0.00 0.28 -0.12 12 1 0.07 0.03 0.19 0.03 0.02 0.04 0.08 0.11 -0.32 16 17 18 A1 B2 A2 Frequencies -- 1448.0174 1460.8170 1512.3108 Red. masses -- 1.2199 1.4412 1.0448 Frc consts -- 1.5070 1.8120 1.4079 IR Inten -- 2.5898 6.4962 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.07 -0.00 0.07 -0.05 0.04 -0.00 -0.00 2 6 0.00 -0.00 0.01 0.00 -0.07 0.08 0.01 0.00 -0.00 3 6 -0.00 0.00 0.01 0.00 -0.07 -0.08 -0.01 -0.00 -0.00 4 6 0.00 -0.07 -0.07 -0.00 0.07 0.05 -0.04 0.00 -0.00 5 1 -0.00 0.31 0.15 0.00 -0.19 -0.10 0.50 0.00 0.00 6 1 0.20 0.24 0.30 -0.17 -0.18 -0.13 0.04 0.07 -0.34 7 1 -0.20 0.24 0.30 0.17 -0.18 -0.13 0.04 -0.07 0.34 8 1 0.00 0.02 0.02 -0.00 0.49 0.20 0.02 -0.00 -0.00 9 1 -0.00 -0.02 0.02 -0.00 0.49 -0.20 -0.02 0.00 -0.00 10 1 0.20 -0.24 0.30 0.17 -0.18 0.13 -0.04 0.07 0.34 11 1 0.00 -0.31 0.15 0.00 -0.19 0.10 -0.50 -0.00 0.00 12 1 -0.20 -0.24 0.30 -0.17 -0.18 0.13 -0.04 -0.07 -0.34 19 20 21 B1 B2 A1 Frequencies -- 1515.9517 1519.3299 1526.8216 Red. masses -- 1.0439 1.0571 1.0749 Frc consts -- 1.4134 1.4377 1.4763 IR Inten -- 10.0271 2.4234 4.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 2 6 -0.01 -0.00 0.00 0.00 -0.03 0.01 -0.00 0.03 -0.01 3 6 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 4 6 -0.04 -0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.04 5 1 0.51 -0.00 -0.00 -0.00 -0.27 -0.13 -0.00 0.32 0.15 6 1 0.04 0.07 -0.34 0.26 0.34 -0.13 -0.24 -0.31 0.19 7 1 0.04 -0.07 0.34 -0.26 0.34 -0.13 0.24 -0.31 0.19 8 1 0.03 0.00 0.00 -0.00 0.12 0.06 0.00 0.01 0.01 9 1 0.03 0.00 -0.00 -0.00 0.12 -0.06 -0.00 -0.01 0.01 10 1 0.04 -0.07 -0.34 -0.26 0.34 0.13 -0.24 0.31 0.19 11 1 0.51 -0.00 0.00 -0.00 -0.27 0.13 0.00 -0.32 0.15 12 1 0.04 0.07 0.34 0.26 0.34 0.13 0.24 0.31 0.19 22 23 24 A1 B2 A1 Frequencies -- 1754.8442 3031.7073 3034.3605 Red. masses -- 5.8290 1.0395 1.0410 Frc consts -- 10.5759 5.6293 5.6473 IR Inten -- 3.1062 50.0994 12.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.02 0.00 0.03 -0.02 -0.00 -0.04 0.01 2 6 -0.00 0.46 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.46 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.02 0.00 0.03 0.02 0.00 0.04 0.01 5 1 -0.00 -0.19 -0.12 -0.00 0.13 -0.22 0.00 0.12 -0.19 6 1 0.09 0.16 0.08 0.38 -0.27 0.01 0.38 -0.27 0.01 7 1 -0.09 0.16 0.08 -0.38 -0.27 0.01 -0.38 -0.27 0.01 8 1 -0.00 0.20 0.33 -0.00 0.01 -0.01 -0.00 0.02 -0.03 9 1 0.00 -0.20 0.33 -0.00 0.01 0.01 0.00 -0.02 -0.03 10 1 0.09 -0.16 0.08 -0.38 -0.27 -0.01 0.38 0.27 0.01 11 1 0.00 0.19 -0.12 -0.00 0.13 0.22 -0.00 -0.12 -0.19 12 1 -0.09 -0.16 0.08 0.38 -0.27 -0.01 -0.38 0.27 0.01 25 26 27 A2 B1 B2 Frequencies -- 3074.4330 3075.0499 3120.4602 Red. masses -- 1.0999 1.1000 1.0920 Frc consts -- 6.1253 6.1283 6.2649 IR Inten -- 0.0000 55.7455 3.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.00 -0.06 0.00 0.00 0.00 0.03 0.04 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 4 6 -0.06 0.00 0.00 -0.06 0.00 -0.00 0.00 0.03 -0.04 5 1 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.26 0.45 6 1 0.39 -0.30 0.01 0.39 -0.30 0.01 0.11 -0.07 -0.00 7 1 0.39 0.30 -0.01 0.39 0.30 -0.01 -0.11 -0.07 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.20 -0.39 9 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.20 0.39 10 1 -0.39 -0.30 -0.01 0.39 0.30 0.01 -0.11 -0.07 0.00 11 1 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.26 -0.45 12 1 -0.39 0.30 0.01 0.39 -0.30 -0.01 0.11 -0.07 0.00 28 29 30 A1 B2 A1 Frequencies -- 3135.6949 3137.2284 3157.9597 Red. masses -- 1.0940 1.0894 1.0950 Frc consts -- 6.3377 6.3174 6.4339 IR Inten -- 8.2310 23.0721 70.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 0.03 0.03 -0.00 -0.02 -0.02 2 6 -0.00 0.01 0.02 0.00 0.02 0.04 0.00 -0.03 -0.05 3 6 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 0.03 -0.05 4 6 -0.00 0.04 -0.05 0.00 0.03 -0.03 0.00 0.02 -0.02 5 1 0.00 -0.31 0.54 0.00 -0.20 0.35 -0.00 -0.12 0.20 6 1 0.11 -0.07 -0.00 0.09 -0.06 -0.00 0.06 -0.04 -0.00 7 1 -0.11 -0.07 -0.00 -0.09 -0.06 -0.00 -0.06 -0.04 -0.00 8 1 -0.00 0.12 -0.23 0.00 -0.25 0.50 -0.00 -0.30 0.58 9 1 0.00 -0.12 -0.23 0.00 -0.25 -0.50 0.00 0.30 0.58 10 1 0.11 0.07 -0.00 -0.09 -0.06 0.00 0.06 0.04 -0.00 11 1 -0.00 0.31 0.54 0.00 -0.20 -0.35 0.00 0.12 0.20 12 1 -0.11 0.07 -0.00 0.09 -0.06 0.00 -0.06 0.04 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 -- 110.631572 358.143887 446.475339 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.78290 0.24184 0.19399 Rotational constants (GHZ): 16.31308 5.03915 4.04220 Zero-point vibrational energy 285384.7 (Joules/Mol) 68.20858 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.09 222.87 420.33 568.81 822.98 (Kelvin) 1008.49 1261.41 1424.31 1456.12 1490.73 1540.28 1554.88 1685.81 1880.00 2034.92 2083.37 2101.79 2175.88 2181.12 2185.98 2196.76 2524.83 4361.95 4365.77 4423.42 4424.31 4489.65 4511.57 4513.77 4543.60 Zero-point correction= 0.108697 (Hartree/Particle) Thermal correction to Energy= 0.114157 Thermal correction to Enthalpy= 0.115101 Thermal correction to Gibbs Free Energy= 0.081615 Sum of electronic and zero-point Energies= -157.116077 Sum of electronic and thermal Energies= -157.110617 Sum of electronic and thermal Enthalpies= -157.109673 Sum of electronic and thermal Free Energies= -157.143159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.635 18.051 70.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 23.007 Vibrational 69.857 12.089 9.477 Vibration 1 0.613 1.920 2.895 Vibration 2 0.620 1.897 2.611 Vibration 3 0.688 1.688 1.462 Vibration 4 0.762 1.480 0.980 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.288118D-37 -37.540430 -86.440034 Total V=0 0.286293D+13 12.456811 28.682868 Vib (Bot) 0.733540D-49 -49.134576 -113.136543 Vib (Bot) 1 0.152563D+01 0.183448 0.422406 Vib (Bot) 2 0.130715D+01 0.116326 0.267851 Vib (Bot) 3 0.653814D+00 -0.184546 -0.424933 Vib (Bot) 4 0.452373D+00 -0.344504 -0.793249 Vib (Bot) 5 0.268533D+00 -0.571002 -1.314780 Vib (V=0) 0.728895D+01 0.862665 1.986360 Vib (V=0) 1 0.210547D+01 0.323349 0.744539 Vib (V=0) 2 0.189952D+01 0.278643 0.641599 Vib (V=0) 3 0.132309D+01 0.121588 0.279968 Vib (V=0) 4 0.117427D+01 0.069768 0.160647 Vib (V=0) 5 0.106755D+01 0.028387 0.065364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.238058D+05 4.376683 10.077684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020206 -0.000000000 0.000021078 2 6 -0.000008301 -0.000000000 -0.000025546 3 6 0.000026830 0.000000000 0.000001289 4 6 -0.000025651 0.000000000 -0.000013950 5 1 -0.000008743 -0.000000000 0.000023137 6 1 -0.000001714 0.000004140 0.000000002 7 1 -0.000001714 -0.000004140 0.000000002 8 1 -0.000006814 -0.000000000 -0.000024083 9 1 0.000025027 -0.000000000 0.000000240 10 1 0.000000449 0.000004140 0.000001655 11 1 -0.000020023 -0.000000000 0.000014521 12 1 0.000000449 -0.000004140 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026830 RMS 0.000012588 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038917 RMS 0.000011999 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 --- 0.00125 0.00167 0.01533 0.02143 0.02913 Eigenvalues --- 0.05879 0.05884 0.06036 0.06160 0.11166 Eigenvalues --- 0.11904 0.12370 0.12725 0.14523 0.14658 Eigenvalues --- 0.14779 0.16678 0.17959 0.23653 0.31477 Eigenvalues --- 0.31921 0.32920 0.32926 0.33880 0.34182 Eigenvalues --- 0.34752 0.35021 0.35107 0.35505 0.63993 Angle between quadratic step and forces= 30.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.99D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84103 -0.00004 0.00000 -0.00013 -0.00013 2.84090 R2 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 R3 2.06640 -0.00002 0.00000 -0.00007 -0.00007 2.06634 R4 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 R5 2.52915 -0.00002 0.00000 -0.00002 -0.00002 2.52913 R6 2.06131 -0.00002 0.00000 -0.00006 -0.00006 2.06125 R7 2.84103 -0.00004 0.00000 -0.00013 -0.00013 2.84090 R8 2.06131 -0.00002 0.00000 -0.00006 -0.00006 2.06125 R9 2.06640 -0.00002 0.00000 -0.00007 -0.00007 2.06634 R10 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 R11 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 A1 1.93454 -0.00000 0.00000 0.00001 0.00001 1.93455 A2 1.97146 -0.00001 0.00000 -0.00005 -0.00005 1.97140 A3 1.93454 -0.00000 0.00000 0.00001 0.00001 1.93455 A4 1.88017 0.00000 0.00000 0.00000 0.00000 1.88017 A5 1.85820 0.00000 0.00000 0.00003 0.00003 1.85823 A6 1.88017 0.00000 0.00000 0.00000 0.00000 1.88017 A7 2.23317 0.00000 0.00000 0.00001 0.00001 2.23319 A8 2.00291 0.00001 0.00000 0.00010 0.00010 2.00301 A9 2.04710 -0.00001 0.00000 -0.00011 -0.00011 2.04699 A10 2.23317 0.00000 0.00000 0.00001 0.00001 2.23319 A11 2.04710 -0.00001 0.00000 -0.00011 -0.00011 2.04699 A12 2.00291 0.00001 0.00000 0.00010 0.00010 2.00301 A13 1.97146 -0.00001 0.00000 -0.00005 -0.00005 1.97140 A14 1.93454 -0.00000 0.00000 0.00001 0.00001 1.93455 A15 1.93454 -0.00000 0.00000 0.00001 0.00001 1.93455 A16 1.88017 0.00000 0.00000 0.00000 0.00000 1.88017 A17 1.88017 0.00000 0.00000 0.00000 0.00000 1.88017 A18 1.85820 0.00000 0.00000 0.00003 0.00003 1.85823 D1 -2.11185 0.00000 0.00000 0.00002 0.00002 -2.11183 D2 1.02974 0.00000 0.00000 0.00002 0.00002 1.02977 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.11185 -0.00000 0.00000 -0.00002 -0.00002 2.11183 D6 -1.02974 -0.00000 0.00000 -0.00002 -0.00002 -1.02977 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.11185 -0.00000 0.00000 -0.00002 -0.00002 2.11183 D13 -2.11185 0.00000 0.00000 0.00002 0.00002 -2.11183 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.02974 -0.00000 0.00000 -0.00002 -0.00002 -1.02977 D16 1.02974 0.00000 0.00000 0.00002 0.00002 1.02977 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.134035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5034 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0908 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.8411 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9561 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.8411 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.7257 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.4671 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.7257 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.9513 -DE/DX = 0.0 ! ! A8 A(1,2,9) 114.7583 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.2904 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9513 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.2904 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.7583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.9561 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.8411 -DE/DX = 0.0 ! ! A15 A(3,4,7) 110.8411 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7257 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.7257 -DE/DX = 0.0 ! ! A18 A(6,4,7) 106.4671 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -121.0002 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 58.9998 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 121.0002 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -58.9998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 121.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) -121.0002 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -58.9998 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 58.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702555D-01 0.178572D+00 0.595651D+00 x 0.426475D-01 0.108399D+00 0.361581D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.558303D-01 -0.141906D+00 -0.473349D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.429240D+02 0.636068D+01 0.707721D+01 aniso 0.268339D+02 0.397637D+01 0.442431D+01 xx 0.524386D+02 0.777060D+01 0.864595D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.290264D+02 0.430126D+01 0.478580D+01 zx 0.941157D+01 0.139465D+01 0.155176D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.473071D+02 0.701019D+01 0.779989D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01559546 -0.00000000 -0.00709307 6 1.73161609 -0.00000000 -2.24734382 6 4.26076286 -0.00000000 -2.24734382 6 6.00797441 -0.00000000 -0.00709307 1 5.00324105 0.00000000 1.79860350 1 7.25019218 -1.66309109 -0.03922801 1 7.25019218 1.66309109 -0.03922801 1 5.20587410 -0.00000000 -4.07921772 1 0.78650485 -0.00000000 -4.07921772 1 -1.25781323 -1.66309109 -0.03922801 1 0.98913790 0.00000000 1.79860350 1 -1.25781323 1.66309109 -0.03922801 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.702555D-01 0.178572D+00 0.595651D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.702555D-01 0.178572D+00 0.595651D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.429240D+02 0.636068D+01 0.707721D+01 aniso 0.268339D+02 0.397637D+01 0.442431D+01 xx 0.596279D+02 0.883594D+01 0.983131D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.290264D+02 0.430126D+01 0.478580D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.401178D+02 0.594484D+01 0.661453D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H8\BESSELMAN\30-Sep-2019\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C4H8 cis-2-butene\\0,1\C,-0.008836767,0.,-0.0020269067\C,0.006274398 1,0.,1.5013073558\C,1.0698414989,0.,2.3137424686\C,2.5242193644,0.,1.9 329179993\H,2.6817467769,0.,0.8508297032\H,3.0362791675,0.8800699049,2 .3454677973\H,3.0362791675,-0.8800699049,2.3454677973\H,0.8788326309,0 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8446,-0.00067635,0.00066296,0.00077170,0.00100022,0.00627036,0.0087260 8,0.00398033,0.00517282,0.01152569,0.00428702,0.04683108,0.07718431,0. 08480623\\-0.00002021,0.,-0.00002108,0.00000830,0.,0.00002555,-0.00002 683,0.,-0.00000129,0.00002565,0.,0.00001395,0.00000874,0.,-0.00002314, 0.00000171,-0.00000414,0.,0.00000171,0.00000414,0.,0.00000681,0.,0.000 02408,-0.00002503,0.,-0.00000024,-0.00000045,-0.00000414,-0.00000165,0 .00002002,0.,-0.00001452,-0.00000045,0.00000414,-0.00000165\\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:35:36 2019.