Entering Link 1 = C:\G03W\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cycloh exa\CYCLOHEXADIENE_OPT2.chk ---------------------------------------- # opt freq b3lyp/6-31g geom=connectivity ---------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Cyclohexadiene_OPT2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.17804 1.47438 0.04053 H -2.5967 1.55691 -0.85396 C -2.57903 1.58308 1.25171 H -1.53769 1.81931 1.32043 C -4.69527 1.21451 -0.04548 H -5.13961 0.937 -0.97846 C -5.46794 1.35297 1.05968 H -6.51161 1.12008 1.02215 C -4.83519 1.87959 2.35913 H -5.41729 1.57637 3.20419 H -4.80828 2.94792 2.30578 C -3.40464 1.33097 2.52492 H -3.4402 0.27494 2.69356 H -2.9488 1.81388 3.36391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3556 estimate D2E/DX2 ! ! R3 R(1,5) 1.5417 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,12) 1.5383 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3556 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0436 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0688 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.8834 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.3409 estimate D2E/DX2 ! ! A5 A(1,3,12) 119.2886 estimate D2E/DX2 ! ! A6 A(4,3,12) 120.3553 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0688 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8834 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0436 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.3409 estimate D2E/DX2 ! ! A11 A(5,7,9) 119.2886 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.3553 estimate D2E/DX2 ! ! A13 A(7,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(7,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(7,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.722 estimate D2E/DX2 ! ! A19 A(3,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 4.2843 estimate D2E/DX2 ! ! D2 D(2,1,3,12) -174.2995 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -176.4621 estimate D2E/DX2 ! ! D4 D(5,1,3,12) 4.9542 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 11.3396 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -167.9138 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -167.9138 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 12.8327 estimate D2E/DX2 ! ! D9 D(1,3,12,9) -37.3331 estimate D2E/DX2 ! ! D10 D(1,3,12,13) 82.7473 estimate D2E/DX2 ! ! D11 D(1,3,12,14) -157.4415 estimate D2E/DX2 ! ! D12 D(4,3,12,9) 144.0834 estimate D2E/DX2 ! ! D13 D(4,3,12,13) -95.8362 estimate D2E/DX2 ! ! D14 D(4,3,12,14) 23.975 estimate D2E/DX2 ! ! D15 D(1,5,7,8) -176.4621 estimate D2E/DX2 ! ! D16 D(1,5,7,9) 4.9542 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 4.2843 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -174.2995 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -157.4415 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 82.7473 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -37.3331 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 23.975 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -95.8362 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 144.0834 estimate D2E/DX2 ! ! D25 D(7,9,12,3) 51.5413 estimate D2E/DX2 ! ! D26 D(7,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(7,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 53.5574 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -66.2681 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 173.3829 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5574 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178043 1.474382 0.040535 2 1 0 -2.596698 1.556905 -0.853964 3 6 0 -2.579026 1.583084 1.251707 4 1 0 -1.537692 1.819305 1.320431 5 6 0 -4.695267 1.214514 -0.045481 6 1 0 -5.139608 0.936996 -0.978457 7 6 0 -5.467937 1.352970 1.059683 8 1 0 -6.511609 1.120078 1.022152 9 6 0 -4.835188 1.879591 2.359135 10 1 0 -5.417285 1.576374 3.204193 11 1 0 -4.808276 2.947921 2.305782 12 6 0 -3.404644 1.330973 2.524919 13 1 0 -3.440199 0.274944 2.693557 14 1 0 -2.948798 1.813881 3.363909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355572 2.105908 0.000000 4 H 2.108994 2.432764 1.070000 0.000000 5 C 1.541719 2.274833 2.509386 3.493103 0.000000 6 H 2.274833 2.620339 3.456536 4.363159 1.070000 7 C 2.509386 3.456536 2.904416 3.966394 1.355572 8 H 3.493103 4.363159 3.966394 5.031674 2.108994 9 C 2.878581 3.929245 2.530727 3.457748 2.498816 10 H 3.877285 4.942138 3.444991 4.319585 3.348527 11 H 3.155997 4.099999 2.818405 3.597417 2.923338 12 C 2.498816 3.481476 1.538270 2.274812 2.878581 13 H 2.923338 3.865207 2.128798 2.808925 3.155997 14 H 3.348527 4.240338 2.156710 2.483355 3.877285 6 7 8 9 10 6 H 0.000000 7 C 2.105908 0.000000 8 H 2.432764 1.070000 0.000000 9 C 3.481476 1.538270 2.274812 0.000000 10 H 4.240338 2.156710 2.483355 1.070000 0.000000 11 H 3.865207 2.128798 2.808925 1.070000 1.749050 12 C 3.929245 2.530727 3.457748 1.541079 2.138308 13 H 4.099999 2.818405 3.597417 2.152377 2.421434 14 H 4.942138 3.444991 4.319585 2.138308 2.485025 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 3.027674 1.070000 0.000000 14 H 2.421434 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 0.769511 1.268134 2 1 0 0.168618 1.299274 2.189608 3 6 0 -0.045588 1.451492 0.100159 4 1 0 0.073076 2.514775 0.084430 5 6 0 -0.045588 -0.769511 1.268134 6 1 0 -0.168618 -1.299274 2.189608 7 6 0 0.045588 -1.451492 0.100159 8 1 0 -0.073076 -2.514775 0.084430 9 6 0 0.353965 -0.684427 -1.197064 10 1 0 0.018506 -1.242375 -2.046217 11 1 0 1.413013 -0.543228 -1.255195 12 6 0 -0.353965 0.684427 -1.197064 13 1 0 -1.413013 0.543228 -1.255195 14 1 0 -0.018506 1.242375 -2.046217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005137 4.9030831 2.6467008 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701761984 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.356990107 A.U. after 14 cycles Convg = 0.2175D-08 -V/T = 2.0057 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18044 -10.18035 -10.17891 -10.17890 -10.17474 Alpha occ. eigenvalues -- -10.17461 -0.82712 -0.73728 -0.73370 -0.61880 Alpha occ. eigenvalues -- -0.57934 -0.50144 -0.49722 -0.44262 -0.41576 Alpha occ. eigenvalues -- -0.40942 -0.38638 -0.37171 -0.32881 -0.31279 Alpha occ. eigenvalues -- -0.29239 -0.20990 Alpha virt. eigenvalues -- -0.01587 0.07982 0.10809 0.14438 0.14496 Alpha virt. eigenvalues -- 0.16375 0.16904 0.17193 0.19655 0.21249 Alpha virt. eigenvalues -- 0.22159 0.24553 0.26932 0.33538 0.37557 Alpha virt. eigenvalues -- 0.45970 0.51651 0.54847 0.59085 0.59414 Alpha virt. eigenvalues -- 0.60225 0.61472 0.62657 0.64883 0.65073 Alpha virt. eigenvalues -- 0.66545 0.68109 0.73436 0.75772 0.78431 Alpha virt. eigenvalues -- 0.85595 0.86670 0.88360 0.91936 0.92211 Alpha virt. eigenvalues -- 0.96616 0.98032 0.98523 0.99617 1.01103 Alpha virt. eigenvalues -- 1.11330 1.13079 1.18672 1.21246 1.32172 Alpha virt. eigenvalues -- 1.44944 1.59289 1.66250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896686 0.360267 0.620885 -0.036033 0.418572 -0.036239 2 H 0.360267 0.608669 -0.047678 -0.006223 -0.036239 -0.002520 3 C 0.620885 -0.047678 5.015517 0.364485 -0.044466 0.004412 4 H -0.036033 -0.006223 0.364485 0.596225 0.004331 -0.000140 5 C 0.418572 -0.036239 -0.044466 0.004331 4.896686 0.360267 6 H -0.036239 -0.002520 0.004412 -0.000140 0.360267 0.608669 7 C -0.044466 0.004412 -0.034103 0.000209 0.620885 -0.047678 8 H 0.004331 -0.000140 0.000209 0.000010 -0.036033 -0.006223 9 C -0.019371 0.000079 -0.040594 0.003445 -0.053037 0.005650 10 H 0.000518 0.000004 0.005303 -0.000144 0.004861 -0.000153 11 H 0.003267 -0.000003 0.002161 0.000206 -0.007456 -0.000135 12 C -0.053037 0.005650 0.347819 -0.043136 -0.019371 0.000079 13 H -0.007456 -0.000135 -0.046685 0.002507 0.003267 -0.000003 14 H 0.004861 -0.000153 -0.032390 -0.004495 0.000518 0.000004 7 8 9 10 11 12 1 C -0.044466 0.004331 -0.019371 0.000518 0.003267 -0.053037 2 H 0.004412 -0.000140 0.000079 0.000004 -0.000003 0.005650 3 C -0.034103 0.000209 -0.040594 0.005303 0.002161 0.347819 4 H 0.000209 0.000010 0.003445 -0.000144 0.000206 -0.043136 5 C 0.620885 -0.036033 -0.053037 0.004861 -0.007456 -0.019371 6 H -0.047678 -0.006223 0.005650 -0.000153 -0.000135 0.000079 7 C 5.015517 0.364485 0.347819 -0.032390 -0.046685 -0.040594 8 H 0.364485 0.596225 -0.043136 -0.004495 0.002507 0.003445 9 C 0.347819 -0.043136 5.075193 0.365332 0.372152 0.350902 10 H -0.032390 -0.004495 0.365332 0.613689 -0.035431 -0.039252 11 H -0.046685 0.002507 0.372152 -0.035431 0.599799 -0.041467 12 C -0.040594 0.003445 0.350902 -0.039252 -0.041467 5.075193 13 H 0.002161 0.000206 -0.041467 -0.005494 0.006825 0.372152 14 H 0.005303 -0.000144 -0.039252 -0.001204 -0.005494 0.365332 13 14 1 C -0.007456 0.004861 2 H -0.000135 -0.000153 3 C -0.046685 -0.032390 4 H 0.002507 -0.004495 5 C 0.003267 0.000518 6 H -0.000003 0.000004 7 C 0.002161 0.005303 8 H 0.000206 -0.000144 9 C -0.041467 -0.039252 10 H -0.005494 -0.001204 11 H 0.006825 -0.005494 12 C 0.372152 0.365332 13 H 0.599799 -0.035431 14 H -0.035431 0.613689 Mulliken atomic charges: 1 1 C -0.112786 2 H 0.114011 3 C -0.114876 4 H 0.118754 5 C -0.112786 6 H 0.114011 7 C -0.114876 8 H 0.118754 9 C -0.283714 10 H 0.128857 11 H 0.149755 12 C -0.283714 13 H 0.149755 14 H 0.128857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001225 2 H 0.000000 3 C 0.003877 4 H 0.000000 5 C 0.001225 6 H 0.000000 7 C 0.003877 8 H 0.000000 9 C -0.005102 10 H 0.000000 11 H 0.000000 12 C -0.005102 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 512.2937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4086 Tot= 0.4086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7485 YY= -34.4106 ZZ= -34.3823 XY= 0.3791 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9014 YY= 1.4365 ZZ= 1.4648 XY= 0.3791 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0573 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9861 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2470 XYZ= 0.5565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.3166 YYYY= -296.0180 ZZZZ= -303.1975 XXXY= 9.4449 XXXZ= 0.0000 YYYX= 13.6493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1254 XXZZ= -66.5053 YYZZ= -100.9413 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.6710 N-N= 2.171701761984D+02 E-N=-9.749377815898D+02 KE= 2.320349894116D+02 Symmetry A KE= 1.185655942670D+02 Symmetry B KE= 1.134693951446D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034974874 -0.003024668 0.016327262 2 1 0.002329277 0.002737293 -0.012105288 3 6 -0.025047811 -0.005441625 -0.005079619 4 1 0.012504240 -0.001061521 0.002947680 5 6 0.032228766 0.006933183 0.020302895 6 1 -0.000561912 -0.005252771 -0.011469480 7 6 0.025605458 0.004647931 -0.002358795 8 1 -0.012783913 0.001459577 0.000782859 9 6 0.002849163 -0.028468118 -0.020928666 10 1 -0.011503788 -0.001244122 0.014308465 11 1 -0.000606860 0.021130478 0.002088337 12 6 0.000715673 0.023394314 -0.026622441 13 1 -0.000040136 -0.020209614 0.006541898 14 1 0.009286718 0.004399662 0.015264894 ------------------------------------------------------------------- Cartesian Forces: Max 0.034974874 RMS 0.014725761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036309618 RMS 0.007512943 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08832 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.527831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.38425458D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.03331208 RMS(Int)= 0.00076195 Iteration 2 RMS(Cart)= 0.00071150 RMS(Int)= 0.00015731 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00015731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01160 0.00000 0.02905 0.02905 2.05106 R2 2.56166 -0.00777 0.00000 -0.01496 -0.01500 2.54666 R3 2.91343 -0.03631 0.00000 -0.12312 -0.12314 2.79029 R4 2.02201 0.01212 0.00000 0.03037 0.03037 2.05238 R5 2.90691 -0.00922 0.00000 -0.02710 -0.02712 2.87979 R6 2.02201 0.01160 0.00000 0.02905 0.02905 2.05106 R7 2.56166 -0.00777 0.00000 -0.01496 -0.01500 2.54666 R8 2.02201 0.01212 0.00000 0.03037 0.03037 2.05238 R9 2.90691 -0.00922 0.00000 -0.02710 -0.02712 2.87979 R10 2.02201 0.01791 0.00000 0.04487 0.04487 2.06687 R11 2.02201 0.02098 0.00000 0.05256 0.05256 2.07456 R12 2.91222 -0.00020 0.00000 0.00368 0.00380 2.91602 R13 2.02201 0.02098 0.00000 0.05256 0.05256 2.07456 R14 2.02201 0.01791 0.00000 0.04487 0.04487 2.06687 A1 2.09516 0.00314 0.00000 0.02143 0.02155 2.11671 A2 2.09560 -0.00560 0.00000 -0.02736 -0.02724 2.06835 A3 2.09236 0.00245 0.00000 0.00571 0.00532 2.09768 A4 2.10034 0.00135 0.00000 0.00570 0.00584 2.10618 A5 2.08198 0.00190 0.00000 0.01409 0.01375 2.09573 A6 2.10060 -0.00328 0.00000 -0.02004 -0.01989 2.08071 A7 2.09560 -0.00560 0.00000 -0.02736 -0.02724 2.06835 A8 2.09236 0.00245 0.00000 0.00571 0.00532 2.09768 A9 2.09516 0.00314 0.00000 0.02143 0.02155 2.11671 A10 2.10034 0.00135 0.00000 0.00570 0.00584 2.10618 A11 2.08198 0.00190 0.00000 0.01409 0.01375 2.09573 A12 2.10060 -0.00328 0.00000 -0.02004 -0.01989 2.08071 A13 1.92450 0.00229 0.00000 0.01223 0.01213 1.93663 A14 1.88603 0.00072 0.00000 0.00043 0.00038 1.88640 A15 1.92926 -0.00426 0.00000 -0.00526 -0.00561 1.92365 A16 1.91346 -0.00277 0.00000 -0.02768 -0.02756 1.88590 A17 1.89563 0.00349 0.00000 0.02960 0.02953 1.92516 A18 1.91501 0.00048 0.00000 -0.01010 -0.00998 1.90503 A19 1.92926 -0.00426 0.00000 -0.00526 -0.00561 1.92365 A20 1.88603 0.00072 0.00000 0.00043 0.00038 1.88640 A21 1.92450 0.00229 0.00000 0.01223 0.01213 1.93663 A22 1.91501 0.00048 0.00000 -0.01010 -0.00998 1.90503 A23 1.89563 0.00349 0.00000 0.02960 0.02953 1.92516 A24 1.91346 -0.00277 0.00000 -0.02768 -0.02756 1.88590 D1 0.07477 -0.00146 0.00000 -0.04455 -0.04459 0.03018 D2 -3.04210 -0.00007 0.00000 -0.03291 -0.03291 -3.07501 D3 -3.07984 -0.00276 0.00000 -0.06397 -0.06424 3.13910 D4 0.08647 -0.00137 0.00000 -0.05233 -0.05256 0.03391 D5 0.19791 0.00081 0.00000 0.02409 0.02422 0.22213 D6 -2.93065 0.00204 0.00000 0.04314 0.04297 -2.88768 D7 -2.93065 0.00204 0.00000 0.04314 0.04297 -2.88768 D8 0.22397 0.00328 0.00000 0.06220 0.06172 0.28569 D9 -0.65159 0.00096 0.00000 0.04534 0.04537 -0.60622 D10 1.44421 -0.00055 0.00000 0.03014 0.03016 1.47437 D11 -2.74787 -0.00213 0.00000 0.00390 0.00392 -2.74395 D12 2.51473 0.00229 0.00000 0.05661 0.05651 2.57124 D13 -1.67266 0.00078 0.00000 0.04141 0.04130 -1.63136 D14 0.41844 -0.00081 0.00000 0.01517 0.01506 0.43351 D15 -3.07984 -0.00276 0.00000 -0.06397 -0.06424 3.13910 D16 0.08647 -0.00137 0.00000 -0.05233 -0.05256 0.03391 D17 0.07477 -0.00146 0.00000 -0.04455 -0.04459 0.03018 D18 -3.04210 -0.00007 0.00000 -0.03291 -0.03291 -3.07501 D19 -2.74787 -0.00213 0.00000 0.00390 0.00392 -2.74395 D20 1.44421 -0.00055 0.00000 0.03014 0.03016 1.47437 D21 -0.65159 0.00096 0.00000 0.04534 0.04537 -0.60622 D22 0.41844 -0.00081 0.00000 0.01517 0.01506 0.43351 D23 -1.67266 0.00078 0.00000 0.04141 0.04130 -1.63136 D24 2.51473 0.00229 0.00000 0.05661 0.05651 2.57124 D25 0.89957 -0.00381 0.00000 -0.05016 -0.05033 0.84924 D26 -1.17876 -0.00235 0.00000 -0.04109 -0.04122 -1.21998 D27 3.01308 -0.00138 0.00000 -0.01935 -0.01937 2.99371 D28 3.01308 -0.00138 0.00000 -0.01935 -0.01937 2.99371 D29 0.93475 0.00007 0.00000 -0.01028 -0.01026 0.92450 D30 -1.15660 0.00104 0.00000 0.01146 0.01159 -1.14501 D31 -1.17876 -0.00235 0.00000 -0.04109 -0.04122 -1.21998 D32 3.02610 -0.00090 0.00000 -0.03202 -0.03210 2.99400 D33 0.93475 0.00007 0.00000 -0.01028 -0.01026 0.92450 Item Value Threshold Converged? Maximum Force 0.036310 0.000450 NO RMS Force 0.007513 0.000300 NO Maximum Displacement 0.115012 0.001800 NO RMS Displacement 0.033471 0.001200 NO Predicted change in Energy=-7.539180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213666 1.486388 0.045133 2 1 0 -2.654892 1.588221 -0.879765 3 6 0 -2.604705 1.576013 1.243989 4 1 0 -1.540228 1.780892 1.310819 5 6 0 -4.660905 1.204303 -0.033266 6 1 0 -5.078747 0.901883 -0.988244 7 6 0 -5.441293 1.358668 1.054525 8 1 0 -6.507080 1.155655 1.005175 9 6 0 -4.840706 1.867773 2.359298 10 1 0 -5.453160 1.568934 3.214792 11 1 0 -4.822212 2.964752 2.320745 12 6 0 -3.399025 1.342647 2.523411 13 1 0 -3.428887 0.261849 2.713606 14 1 0 -2.914765 1.823943 3.377882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085373 0.000000 3 C 1.347636 2.124382 0.000000 4 H 2.118747 2.465412 1.086072 0.000000 5 C 1.476556 2.210891 2.448981 3.446395 0.000000 6 H 2.210891 2.521488 3.399736 4.310390 1.085373 7 C 2.448981 3.399736 2.851205 3.932209 1.347636 8 H 3.446395 4.310390 3.932209 5.015373 2.118747 9 C 2.854483 3.917583 2.515699 3.464104 2.489353 10 H 3.881866 4.959442 3.463786 4.356728 3.363109 11 H 3.154582 4.103093 2.829370 3.632203 2.943903 12 C 2.489353 3.492226 1.523918 2.262204 2.854483 13 H 2.943903 3.907767 2.136839 2.800417 3.154582 14 H 3.363109 4.272078 2.170508 2.482731 3.881866 6 7 8 9 10 6 H 0.000000 7 C 2.124382 0.000000 8 H 2.465412 1.086072 0.000000 9 C 3.492226 1.523918 2.262204 0.000000 10 H 4.272078 2.170508 2.482731 1.093743 0.000000 11 H 3.907767 2.136839 2.800417 1.097812 1.773618 12 C 3.917583 2.515699 3.464104 1.543092 2.179147 13 H 4.103093 2.829370 3.632203 2.167431 2.461166 14 H 4.959442 3.463786 4.356728 2.179147 2.556379 11 12 13 14 11 H 0.000000 12 C 2.167431 0.000000 13 H 3.066167 1.097812 0.000000 14 H 2.461166 1.093743 1.773618 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056665 0.736100 1.259953 2 1 0 0.201827 1.244484 2.207849 3 6 0 -0.056665 1.424476 0.106949 4 1 0 0.023082 2.507580 0.098135 5 6 0 -0.056665 -0.736100 1.259953 6 1 0 -0.201827 -1.244484 2.207849 7 6 0 0.056665 -1.424476 0.106949 8 1 0 -0.023082 -2.507580 0.098135 9 6 0 0.346517 -0.689354 -1.196089 10 1 0 0.020460 -1.278026 -2.058310 11 1 0 1.432323 -0.546623 -1.272551 12 6 0 -0.346517 0.689354 -1.196089 13 1 0 -1.432323 0.546623 -1.272551 14 1 0 -0.020460 1.278026 -2.058310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0510569 5.0098192 2.6912132 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3481491721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.364636802 A.U. after 13 cycles Convg = 0.4984D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005821140 -0.002080550 -0.000029147 2 1 0.000495684 0.001080960 -0.000495269 3 6 0.000092729 0.001163242 0.001557038 4 1 0.001003562 -0.001505224 0.000978987 5 6 0.005793828 0.002119423 0.000393464 6 1 -0.000434193 -0.001168480 -0.000324961 7 6 -0.000339557 -0.000811933 0.001735386 8 1 -0.001113124 0.001661161 0.000482442 9 6 0.000210562 -0.007449404 -0.005414231 10 1 -0.000926175 0.001009373 0.001018230 11 1 -0.000948329 0.003593599 0.002389463 12 6 0.000707171 0.006143200 -0.006827360 13 1 0.000529038 -0.002996826 0.003203431 14 1 0.000749942 -0.000758543 0.001332527 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449404 RMS 0.002718369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003493701 RMS 0.001083728 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00471 0.00812 0.00879 0.01278 0.01454 Eigenvalues --- 0.01620 0.01939 0.03855 0.04180 0.05473 Eigenvalues --- 0.05945 0.08687 0.08849 0.08993 0.11687 Eigenvalues --- 0.15857 0.15987 0.15995 0.16194 0.20106 Eigenvalues --- 0.20545 0.22000 0.26881 0.27652 0.27809 Eigenvalues --- 0.28038 0.35875 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37731 0.50889 Eigenvalues --- 0.532271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.95665119D-04. Quartic linear search produced a step of 0.14108. Iteration 1 RMS(Cart)= 0.03630528 RMS(Int)= 0.00082602 Iteration 2 RMS(Cart)= 0.00090784 RMS(Int)= 0.00017699 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05106 0.00078 0.00410 -0.00122 0.00288 2.05394 R2 2.54666 0.00120 -0.00212 0.00400 0.00194 2.54861 R3 2.79029 -0.00347 -0.01737 0.00066 -0.01658 2.77371 R4 2.05238 0.00076 0.00428 -0.00144 0.00285 2.05523 R5 2.87979 -0.00237 -0.00383 -0.00572 -0.00963 2.87016 R6 2.05106 0.00078 0.00410 -0.00122 0.00288 2.05394 R7 2.54666 0.00120 -0.00212 0.00400 0.00194 2.54861 R8 2.05238 0.00076 0.00428 -0.00144 0.00285 2.05523 R9 2.87979 -0.00237 -0.00383 -0.00572 -0.00963 2.87016 R10 2.06687 0.00104 0.00633 -0.00238 0.00395 2.07083 R11 2.07456 0.00349 0.00742 0.00416 0.01158 2.08614 R12 2.91602 0.00047 0.00054 0.00299 0.00344 2.91946 R13 2.07456 0.00349 0.00742 0.00416 0.01158 2.08614 R14 2.06687 0.00104 0.00633 -0.00238 0.00395 2.07083 A1 2.11671 -0.00067 0.00304 -0.00917 -0.00610 2.11061 A2 2.06835 -0.00002 -0.00384 0.00183 -0.00198 2.06637 A3 2.09768 0.00070 0.00075 0.00799 0.00847 2.10615 A4 2.10618 0.00155 0.00082 0.00541 0.00627 2.11246 A5 2.09573 -0.00103 0.00194 -0.00078 0.00060 2.09633 A6 2.08071 -0.00053 -0.00281 -0.00559 -0.00834 2.07237 A7 2.06835 -0.00002 -0.00384 0.00183 -0.00198 2.06637 A8 2.09768 0.00070 0.00075 0.00799 0.00847 2.10615 A9 2.11671 -0.00067 0.00304 -0.00917 -0.00610 2.11061 A10 2.10618 0.00155 0.00082 0.00541 0.00627 2.11246 A11 2.09573 -0.00103 0.00194 -0.00078 0.00060 2.09633 A12 2.08071 -0.00053 -0.00281 -0.00559 -0.00834 2.07237 A13 1.93663 -0.00015 0.00171 -0.00269 -0.00082 1.93581 A14 1.88640 0.00050 0.00005 0.00800 0.00808 1.89449 A15 1.92365 0.00060 -0.00079 0.01927 0.01775 1.94140 A16 1.88590 -0.00113 -0.00389 -0.02165 -0.02560 1.86031 A17 1.92516 0.00056 0.00417 -0.00319 0.00105 1.92621 A18 1.90503 -0.00042 -0.00141 -0.00033 -0.00174 1.90329 A19 1.92365 0.00060 -0.00079 0.01927 0.01775 1.94140 A20 1.88640 0.00050 0.00005 0.00800 0.00808 1.89449 A21 1.93663 -0.00015 0.00171 -0.00269 -0.00082 1.93581 A22 1.90503 -0.00042 -0.00141 -0.00033 -0.00174 1.90329 A23 1.92516 0.00056 0.00417 -0.00319 0.00105 1.92621 A24 1.88590 -0.00113 -0.00389 -0.02165 -0.02560 1.86031 D1 0.03018 -0.00071 -0.00629 -0.03989 -0.04630 -0.01611 D2 -3.07501 -0.00036 -0.00464 -0.00890 -0.01352 -3.08853 D3 3.13910 -0.00034 -0.00906 -0.01592 -0.02513 3.11397 D4 0.03391 0.00001 -0.00742 0.01508 0.00764 0.04155 D5 0.22213 0.00050 0.00342 0.00169 0.00510 0.22723 D6 -2.88768 0.00016 0.00606 -0.02142 -0.01546 -2.90314 D7 -2.88768 0.00016 0.00606 -0.02142 -0.01546 -2.90314 D8 0.28569 -0.00019 0.00871 -0.04453 -0.03602 0.24968 D9 -0.60622 0.00062 0.00640 0.03753 0.04400 -0.56222 D10 1.47437 0.00076 0.00425 0.05314 0.05747 1.53184 D11 -2.74395 -0.00040 0.00055 0.03015 0.03080 -2.71315 D12 2.57124 0.00092 0.00797 0.06785 0.07572 2.64696 D13 -1.63136 0.00106 0.00583 0.08346 0.08920 -1.54216 D14 0.43351 -0.00010 0.00213 0.06047 0.06253 0.49603 D15 3.13910 -0.00034 -0.00906 -0.01592 -0.02513 3.11397 D16 0.03391 0.00001 -0.00742 0.01508 0.00764 0.04155 D17 0.03018 -0.00071 -0.00629 -0.03989 -0.04630 -0.01611 D18 -3.07501 -0.00036 -0.00464 -0.00890 -0.01352 -3.08853 D19 -2.74395 -0.00040 0.00055 0.03015 0.03080 -2.71315 D20 1.47437 0.00076 0.00425 0.05314 0.05747 1.53184 D21 -0.60622 0.00062 0.00640 0.03753 0.04400 -0.56222 D22 0.43351 -0.00010 0.00213 0.06047 0.06253 0.49603 D23 -1.63136 0.00106 0.00583 0.08346 0.08920 -1.54216 D24 2.57124 0.00092 0.00797 0.06785 0.07572 2.64696 D25 0.84924 -0.00019 -0.00710 -0.05651 -0.06378 0.78545 D26 -1.21998 -0.00091 -0.00582 -0.07755 -0.08341 -1.30339 D27 2.99371 0.00040 -0.00273 -0.04899 -0.05184 2.94187 D28 2.99371 0.00040 -0.00273 -0.04899 -0.05184 2.94187 D29 0.92450 -0.00032 -0.00145 -0.07004 -0.07147 0.85303 D30 -1.14501 0.00099 0.00163 -0.04148 -0.03990 -1.18491 D31 -1.21998 -0.00091 -0.00582 -0.07755 -0.08341 -1.30339 D32 2.99400 -0.00163 -0.00453 -0.09860 -0.10304 2.89096 D33 0.92450 -0.00032 -0.00145 -0.07004 -0.07147 0.85303 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.111970 0.001800 NO RMS Displacement 0.036190 0.001200 NO Predicted change in Energy=-6.601526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215034 1.470935 0.040734 2 1 0 -2.653909 1.565476 -0.885305 3 6 0 -2.600120 1.569578 1.236997 4 1 0 -1.526693 1.731091 1.304053 5 6 0 -4.658660 1.218509 -0.040559 6 1 0 -5.078545 0.922941 -0.998517 7 6 0 -5.444695 1.363420 1.045741 8 1 0 -6.518684 1.202707 0.986190 9 6 0 -4.849840 1.843753 2.358088 10 1 0 -5.455876 1.509682 3.207775 11 1 0 -4.871317 2.947415 2.370241 12 6 0 -3.389436 1.366019 2.518547 13 1 0 -3.387349 0.289955 2.765048 14 1 0 -2.910112 1.880438 3.359066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086898 0.000000 3 C 1.348665 2.122988 0.000000 4 H 2.124653 2.468062 1.087579 0.000000 5 C 1.467782 2.202955 2.448058 3.446729 0.000000 6 H 2.202955 2.510882 3.399743 4.309360 1.086898 7 C 2.448058 3.399743 2.858442 3.943685 1.348665 8 H 3.446729 4.309360 3.943685 5.029931 2.124653 9 C 2.860369 3.926722 2.528489 3.488121 2.486158 10 H 3.879822 4.960588 3.470287 4.371688 3.357380 11 H 3.217121 4.174354 2.888081 3.715200 2.974272 12 C 2.486158 3.488122 1.518824 2.253461 2.860369 13 H 2.974272 3.935729 2.142919 2.770094 3.217121 14 H 3.357380 4.263746 2.167004 2.481780 3.879822 6 7 8 9 10 6 H 0.000000 7 C 2.122988 0.000000 8 H 2.468062 1.087579 0.000000 9 C 3.488122 1.518824 2.253461 0.000000 10 H 4.263746 2.167004 2.481780 1.095833 0.000000 11 H 3.935729 2.142919 2.770094 1.103938 1.763590 12 C 3.926722 2.528489 3.488121 1.544913 2.183082 13 H 4.174354 2.888081 3.715200 2.172275 2.441832 14 H 4.960588 3.470287 4.371688 2.183082 2.577065 11 12 13 14 11 H 0.000000 12 C 2.172275 0.000000 13 H 3.069222 1.103938 0.000000 14 H 2.441832 1.095833 1.763590 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049059 0.732249 1.262004 2 1 0 0.191765 1.240709 2.211979 3 6 0 -0.049059 1.428379 0.111060 4 1 0 -0.002734 2.514964 0.107276 5 6 0 -0.049059 -0.732249 1.262004 6 1 0 -0.191765 -1.240709 2.211979 7 6 0 0.049059 -1.428379 0.111060 8 1 0 0.002734 -2.514964 0.107276 9 6 0 0.317194 -0.704328 -1.196870 10 1 0 -0.049292 -1.287589 -2.049129 11 1 0 1.409139 -0.607750 -1.327292 12 6 0 -0.317194 0.704328 -1.196870 13 1 0 -1.409139 0.607750 -1.327292 14 1 0 0.049292 1.287589 -2.049129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0391490 5.0163546 2.6734857 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1883687611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.365351345 A.U. after 11 cycles Convg = 0.7005D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581518 0.001058167 -0.000164041 2 1 0.000102723 -0.000068708 0.000215730 3 6 -0.000021034 -0.000703160 0.000450381 4 1 -0.000355268 -0.000285065 0.000147911 5 6 -0.000567552 -0.001078044 -0.000022247 6 1 -0.000132311 0.000110821 0.000178953 7 6 -0.000034537 0.000782253 0.000290872 8 1 0.000334019 0.000315309 0.000135525 9 6 0.000271033 -0.000672921 -0.001417062 10 1 0.000229953 -0.000088760 0.000286357 11 1 -0.000708590 0.000290886 0.000538349 12 6 -0.000048534 0.000356240 -0.001550833 13 1 0.000616814 -0.000160261 0.000685851 14 1 -0.000268233 0.000143243 0.000224253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550833 RMS 0.000535738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815301 RMS 0.000269872 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.08D+00 RLast= 3.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00370 0.00808 0.00874 0.01283 0.01559 Eigenvalues --- 0.01590 0.01933 0.03721 0.04038 0.05418 Eigenvalues --- 0.05586 0.08958 0.09040 0.09410 0.11865 Eigenvalues --- 0.15699 0.15958 0.15999 0.16189 0.20307 Eigenvalues --- 0.20911 0.21999 0.26937 0.27517 0.27834 Eigenvalues --- 0.29075 0.36003 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37321 0.38095 0.50974 Eigenvalues --- 0.532421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.43502829D-04. Quartic linear search produced a step of 0.28676. Iteration 1 RMS(Cart)= 0.02451502 RMS(Int)= 0.00036341 Iteration 2 RMS(Cart)= 0.00038681 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 -0.00014 0.00083 -0.00089 -0.00006 2.05388 R2 2.54861 -0.00004 0.00056 -0.00089 -0.00028 2.54833 R3 2.77371 0.00080 -0.00475 0.00531 0.00069 2.77439 R4 2.05523 -0.00038 0.00082 -0.00171 -0.00089 2.05433 R5 2.87016 -0.00082 -0.00276 -0.00153 -0.00436 2.86580 R6 2.05394 -0.00014 0.00083 -0.00089 -0.00006 2.05388 R7 2.54861 -0.00004 0.00056 -0.00089 -0.00028 2.54833 R8 2.05523 -0.00038 0.00082 -0.00171 -0.00089 2.05433 R9 2.87016 -0.00082 -0.00276 -0.00153 -0.00436 2.86580 R10 2.07083 0.00012 0.00113 -0.00015 0.00098 2.07181 R11 2.08614 0.00031 0.00332 -0.00097 0.00235 2.08849 R12 2.91946 -0.00013 0.00099 0.00023 0.00113 2.92059 R13 2.08614 0.00031 0.00332 -0.00097 0.00235 2.08849 R14 2.07083 0.00012 0.00113 -0.00015 0.00098 2.07181 A1 2.11061 -0.00008 -0.00175 -0.00054 -0.00229 2.10832 A2 2.06637 0.00031 -0.00057 0.00149 0.00093 2.06730 A3 2.10615 -0.00022 0.00243 -0.00115 0.00114 2.10729 A4 2.11246 0.00015 0.00180 -0.00156 0.00033 2.11279 A5 2.09633 0.00012 0.00017 0.00398 0.00382 2.10016 A6 2.07237 -0.00025 -0.00239 -0.00176 -0.00405 2.06832 A7 2.06637 0.00031 -0.00057 0.00149 0.00093 2.06730 A8 2.10615 -0.00022 0.00243 -0.00115 0.00114 2.10729 A9 2.11061 -0.00008 -0.00175 -0.00054 -0.00229 2.10832 A10 2.11246 0.00015 0.00180 -0.00156 0.00033 2.11279 A11 2.09633 0.00012 0.00017 0.00398 0.00382 2.10016 A12 2.07237 -0.00025 -0.00239 -0.00176 -0.00405 2.06832 A13 1.93581 0.00017 -0.00024 -0.00077 -0.00081 1.93500 A14 1.89449 -0.00011 0.00232 -0.00130 0.00100 1.89549 A15 1.94140 0.00016 0.00509 0.00590 0.01048 1.95188 A16 1.86031 -0.00022 -0.00734 -0.00170 -0.00910 1.85121 A17 1.92621 -0.00029 0.00030 -0.00812 -0.00770 1.91851 A18 1.90329 0.00029 -0.00050 0.00592 0.00545 1.90874 A19 1.94140 0.00016 0.00509 0.00590 0.01048 1.95188 A20 1.89449 -0.00011 0.00232 -0.00130 0.00100 1.89549 A21 1.93581 0.00017 -0.00024 -0.00077 -0.00081 1.93500 A22 1.90329 0.00029 -0.00050 0.00592 0.00545 1.90874 A23 1.92621 -0.00029 0.00030 -0.00812 -0.00770 1.91851 A24 1.86031 -0.00022 -0.00734 -0.00170 -0.00910 1.85121 D1 -0.01611 0.00012 -0.01328 0.01431 0.00098 -0.01513 D2 -3.08853 -0.00002 -0.00388 0.00321 -0.00069 -3.08922 D3 3.11397 0.00002 -0.00721 -0.00596 -0.01320 3.10077 D4 0.04155 -0.00012 0.00219 -0.01706 -0.01487 0.02668 D5 0.22723 -0.00008 0.00146 -0.02633 -0.02490 0.20233 D6 -2.90314 0.00002 -0.00443 -0.00655 -0.01102 -2.91416 D7 -2.90314 0.00002 -0.00443 -0.00655 -0.01102 -2.91416 D8 0.24968 0.00012 -0.01033 0.01323 0.00286 0.25253 D9 -0.56222 0.00016 0.01262 0.02376 0.03640 -0.52582 D10 1.53184 0.00055 0.01648 0.03385 0.05032 1.58216 D11 -2.71315 0.00031 0.00883 0.03057 0.03944 -2.67371 D12 2.64696 0.00001 0.02171 0.01292 0.03461 2.68157 D13 -1.54216 0.00040 0.02558 0.02301 0.04853 -1.49363 D14 0.49603 0.00016 0.01793 0.01973 0.03765 0.53368 D15 3.11397 0.00002 -0.00721 -0.00596 -0.01320 3.10077 D16 0.04155 -0.00012 0.00219 -0.01706 -0.01487 0.02668 D17 -0.01611 0.00012 -0.01328 0.01431 0.00098 -0.01513 D18 -3.08853 -0.00002 -0.00388 0.00321 -0.00069 -3.08922 D19 -2.71315 0.00031 0.00883 0.03057 0.03944 -2.67371 D20 1.53184 0.00055 0.01648 0.03385 0.05032 1.58216 D21 -0.56222 0.00016 0.01262 0.02376 0.03640 -0.52582 D22 0.49603 0.00016 0.01793 0.01973 0.03765 0.53368 D23 -1.54216 0.00040 0.02558 0.02301 0.04853 -1.49363 D24 2.64696 0.00001 0.02171 0.01292 0.03461 2.68157 D25 0.78545 -0.00004 -0.01829 -0.02550 -0.04387 0.74158 D26 -1.30339 -0.00019 -0.02392 -0.03136 -0.05530 -1.35868 D27 2.94187 0.00007 -0.01487 -0.02813 -0.04308 2.89879 D28 2.94187 0.00007 -0.01487 -0.02813 -0.04308 2.89879 D29 0.85303 -0.00008 -0.02049 -0.03399 -0.05451 0.79852 D30 -1.18491 0.00019 -0.01144 -0.03076 -0.04228 -1.22719 D31 -1.30339 -0.00019 -0.02392 -0.03136 -0.05530 -1.35868 D32 2.89096 -0.00034 -0.02955 -0.03722 -0.06673 2.82423 D33 0.85303 -0.00008 -0.02049 -0.03399 -0.05451 0.79852 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.082331 0.001800 NO RMS Displacement 0.024499 0.001200 NO Predicted change in Energy=-1.109768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213790 1.465917 0.037240 2 1 0 -2.648648 1.545732 -0.887703 3 6 0 -2.597521 1.558668 1.233113 4 1 0 -1.521868 1.701082 1.300111 5 6 0 -4.659296 1.222661 -0.045171 6 1 0 -5.083084 0.941657 -1.005753 7 6 0 -5.446521 1.373229 1.039314 8 1 0 -6.522403 1.231142 0.975372 9 6 0 -4.854086 1.831352 2.358015 10 1 0 -5.450836 1.466115 3.202101 11 1 0 -4.904109 2.934497 2.402709 12 6 0 -3.385030 1.378193 2.516501 13 1 0 -3.359503 0.309914 2.798554 14 1 0 -2.913574 1.921761 3.343697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 C 1.348519 2.121472 0.000000 4 H 2.124323 2.465827 1.087106 0.000000 5 C 1.468146 2.203847 2.449047 3.447046 0.000000 6 H 2.203847 2.511039 3.401654 4.309988 1.086866 7 C 2.449047 3.401654 2.861599 3.946949 1.348519 8 H 3.447046 4.309988 3.946949 5.033056 2.124323 9 C 2.865329 3.934492 2.536109 3.498544 2.486715 10 H 3.875657 4.958336 3.467981 4.371449 3.351206 11 H 3.257199 4.224048 2.929370 3.765181 2.997070 12 C 2.486715 3.486966 1.516518 2.248384 2.865329 13 H 2.997070 3.952348 2.142571 2.749106 3.257199 14 H 3.351206 4.256329 2.164784 2.482295 3.875657 6 7 8 9 10 6 H 0.000000 7 C 2.121472 0.000000 8 H 2.465827 1.087106 0.000000 9 C 3.486966 1.516518 2.248384 0.000000 10 H 4.256329 2.164784 2.482295 1.096353 0.000000 11 H 3.952348 2.142571 2.749106 1.105182 1.759001 12 C 3.934492 2.536109 3.498544 1.545509 2.178379 13 H 4.224048 2.929370 3.765181 2.177758 2.423495 14 H 4.958336 3.467981 4.371449 2.178379 2.581737 11 12 13 14 11 H 0.000000 12 C 2.177758 0.000000 13 H 3.070983 1.105182 0.000000 14 H 2.423495 1.096353 1.759001 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049551 0.732399 1.263738 2 1 0 0.180788 1.242435 2.214484 3 6 0 -0.049551 1.429941 0.113905 4 1 0 -0.014638 2.516485 0.112364 5 6 0 -0.049551 -0.732399 1.263738 6 1 0 -0.180788 -1.242435 2.214484 7 6 0 0.049551 -1.429941 0.113905 8 1 0 0.014638 -2.516485 0.112364 9 6 0 0.300332 -0.712004 -1.198155 10 1 0 -0.101328 -1.286885 -2.040871 11 1 0 1.391374 -0.649472 -1.362911 12 6 0 -0.300332 0.712004 -1.198155 13 1 0 -1.391374 0.649472 -1.362911 14 1 0 0.101328 1.286885 -2.040871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0311400 5.0145758 2.6621103 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0644133580 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.365469216 A.U. after 10 cycles Convg = 0.5288D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921849 -0.000718839 0.000097420 2 1 -0.000101088 0.000022761 0.000105582 3 6 -0.000447467 0.000065260 -0.000039211 4 1 -0.000034575 0.000137011 -0.000002937 5 6 -0.000914715 0.000708684 -0.000192584 6 1 0.000084047 0.000001494 0.000121731 7 6 0.000447275 -0.000064988 0.000041764 8 1 0.000032471 -0.000134016 0.000031008 9 6 -0.000281379 0.000621096 -0.000103222 10 1 -0.000042577 -0.000178755 0.000014396 11 1 -0.000042419 -0.000411637 -0.000024686 12 6 0.000283717 -0.000624423 0.000072042 13 1 0.000052065 0.000397908 -0.000103983 14 1 0.000042796 0.000178444 -0.000017318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921849 RMS 0.000331327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467872 RMS 0.000135778 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.06D+00 RLast= 2.17D-01 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00267 0.00803 0.00871 0.01281 0.01562 Eigenvalues --- 0.01930 0.01936 0.03662 0.03979 0.05384 Eigenvalues --- 0.05645 0.09060 0.09145 0.09471 0.11954 Eigenvalues --- 0.15719 0.15960 0.15997 0.16216 0.20463 Eigenvalues --- 0.21175 0.21999 0.26785 0.27575 0.27839 Eigenvalues --- 0.29087 0.36546 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37385 0.38102 0.51010 Eigenvalues --- 0.533401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.40248771D-05. Quartic linear search produced a step of 0.07957. Iteration 1 RMS(Cart)= 0.01079343 RMS(Int)= 0.00006332 Iteration 2 RMS(Cart)= 0.00007093 RMS(Int)= 0.00002467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 -0.00014 0.00000 -0.00023 -0.00024 2.05364 R2 2.54833 -0.00021 -0.00002 -0.00057 -0.00059 2.54774 R3 2.77439 0.00047 0.00005 0.00072 0.00079 2.77518 R4 2.05433 -0.00002 -0.00007 0.00009 0.00002 2.05435 R5 2.86580 -0.00018 -0.00035 -0.00098 -0.00133 2.86447 R6 2.05388 -0.00014 0.00000 -0.00023 -0.00024 2.05364 R7 2.54833 -0.00021 -0.00002 -0.00057 -0.00059 2.54774 R8 2.05433 -0.00002 -0.00007 0.00009 0.00002 2.05435 R9 2.86580 -0.00018 -0.00035 -0.00098 -0.00133 2.86447 R10 2.07181 0.00009 0.00008 0.00061 0.00069 2.07249 R11 2.08849 -0.00041 0.00019 -0.00067 -0.00048 2.08801 R12 2.92059 0.00019 0.00009 0.00101 0.00109 2.92168 R13 2.08849 -0.00041 0.00019 -0.00067 -0.00048 2.08801 R14 2.07181 0.00009 0.00008 0.00061 0.00069 2.07249 A1 2.10832 0.00007 -0.00018 -0.00007 -0.00025 2.10807 A2 2.06730 0.00002 0.00007 -0.00052 -0.00045 2.06685 A3 2.10729 -0.00008 0.00009 0.00089 0.00091 2.10820 A4 2.11279 -0.00007 0.00003 -0.00112 -0.00106 2.11173 A5 2.10016 0.00015 0.00030 0.00268 0.00292 2.10308 A6 2.06832 -0.00008 -0.00032 -0.00167 -0.00196 2.06636 A7 2.06730 0.00002 0.00007 -0.00052 -0.00045 2.06685 A8 2.10729 -0.00008 0.00009 0.00089 0.00091 2.10820 A9 2.10832 0.00007 -0.00018 -0.00007 -0.00025 2.10807 A10 2.11279 -0.00007 0.00003 -0.00112 -0.00106 2.11173 A11 2.10016 0.00015 0.00030 0.00268 0.00292 2.10308 A12 2.06832 -0.00008 -0.00032 -0.00167 -0.00196 2.06636 A13 1.93500 0.00003 -0.00006 -0.00117 -0.00120 1.93379 A14 1.89549 -0.00008 0.00008 -0.00048 -0.00039 1.89510 A15 1.95188 -0.00002 0.00083 0.00268 0.00343 1.95531 A16 1.85121 0.00003 -0.00072 -0.00059 -0.00132 1.84989 A17 1.91851 -0.00003 -0.00061 -0.00129 -0.00187 1.91664 A18 1.90874 0.00007 0.00043 0.00070 0.00114 1.90988 A19 1.95188 -0.00002 0.00083 0.00268 0.00343 1.95531 A20 1.89549 -0.00008 0.00008 -0.00048 -0.00039 1.89510 A21 1.93500 0.00003 -0.00006 -0.00117 -0.00120 1.93379 A22 1.90874 0.00007 0.00043 0.00070 0.00114 1.90988 A23 1.91851 -0.00003 -0.00061 -0.00129 -0.00187 1.91664 A24 1.85121 0.00003 -0.00072 -0.00059 -0.00132 1.84989 D1 -0.01513 0.00000 0.00008 -0.00296 -0.00288 -0.01801 D2 -3.08922 0.00000 -0.00005 -0.00104 -0.00109 -3.09031 D3 3.10077 0.00023 -0.00105 0.01128 0.01024 3.11101 D4 0.02668 0.00023 -0.00118 0.01321 0.01203 0.03871 D5 0.20233 0.00014 -0.00198 0.00392 0.00195 0.20427 D6 -2.91416 -0.00009 -0.00088 -0.00999 -0.01087 -2.92503 D7 -2.91416 -0.00009 -0.00088 -0.00999 -0.01087 -2.92503 D8 0.25253 -0.00031 0.00023 -0.02391 -0.02368 0.22885 D9 -0.52582 -0.00001 0.00290 0.00598 0.00889 -0.51693 D10 1.58216 0.00001 0.00400 0.00823 0.01223 1.59439 D11 -2.67371 0.00002 0.00314 0.00658 0.00973 -2.66398 D12 2.68157 -0.00001 0.00275 0.00785 0.01061 2.69218 D13 -1.49363 0.00001 0.00386 0.01009 0.01395 -1.47968 D14 0.53368 0.00002 0.00300 0.00844 0.01145 0.54513 D15 3.10077 0.00023 -0.00105 0.01128 0.01024 3.11101 D16 0.02668 0.00023 -0.00118 0.01321 0.01203 0.03871 D17 -0.01513 0.00000 0.00008 -0.00296 -0.00288 -0.01801 D18 -3.08922 0.00000 -0.00005 -0.00104 -0.00109 -3.09031 D19 -2.67371 0.00002 0.00314 0.00658 0.00973 -2.66398 D20 1.58216 0.00001 0.00400 0.00823 0.01223 1.59439 D21 -0.52582 -0.00001 0.00290 0.00598 0.00889 -0.51693 D22 0.53368 0.00002 0.00300 0.00844 0.01145 0.54513 D23 -1.49363 0.00001 0.00386 0.01009 0.01395 -1.47968 D24 2.68157 -0.00001 0.00275 0.00785 0.01061 2.69218 D25 0.74158 -0.00011 -0.00349 -0.01576 -0.01926 0.72233 D26 -1.35868 -0.00005 -0.00440 -0.01735 -0.02175 -1.38043 D27 2.89879 -0.00011 -0.00343 -0.01631 -0.01975 2.87904 D28 2.89879 -0.00011 -0.00343 -0.01631 -0.01975 2.87904 D29 0.79852 -0.00004 -0.00434 -0.01790 -0.02224 0.77628 D30 -1.22719 -0.00011 -0.00336 -0.01687 -0.02024 -1.24743 D31 -1.35868 -0.00005 -0.00440 -0.01735 -0.02175 -1.38043 D32 2.82423 0.00002 -0.00531 -0.01894 -0.02424 2.79999 D33 0.79852 -0.00004 -0.00434 -0.01790 -0.02224 0.77628 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.035592 0.001800 NO RMS Displacement 0.010789 0.001200 NO Predicted change in Energy=-1.813856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212017 1.456774 0.035842 2 1 0 -2.645341 1.531337 -0.888455 3 6 0 -2.597407 1.554574 1.231815 4 1 0 -1.521237 1.693251 1.298483 5 6 0 -4.660701 1.231278 -0.048703 6 1 0 -5.086017 0.955520 -1.009988 7 6 0 -5.446378 1.376957 1.037184 8 1 0 -6.522664 1.238446 0.972062 9 6 0 -4.856101 1.826120 2.359118 10 1 0 -5.450106 1.447280 3.199609 11 1 0 -4.916881 2.927927 2.415608 12 6 0 -3.383118 1.383572 2.516766 13 1 0 -3.348670 0.319244 2.811527 14 1 0 -2.913633 1.939639 3.337229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086741 0.000000 3 C 1.348206 2.120939 0.000000 4 H 2.123422 2.464249 1.087114 0.000000 5 C 1.468565 2.203836 2.449781 3.447399 0.000000 6 H 2.203836 2.510625 3.402606 4.310562 1.086741 7 C 2.449781 3.402606 2.861130 3.946524 1.348206 8 H 3.447399 4.310562 3.946524 5.032661 2.123422 9 C 2.870025 3.939681 2.538947 3.501988 2.487895 10 H 3.875378 4.958431 3.467221 4.371589 3.349828 11 H 3.276300 4.245844 2.944049 3.781904 3.002844 12 C 2.487895 3.487360 1.515812 2.246490 2.870025 13 H 3.002844 3.956476 2.141478 2.741662 3.276300 14 H 3.349828 4.253833 2.163572 2.481121 3.875378 6 7 8 9 10 6 H 0.000000 7 C 2.120939 0.000000 8 H 2.464249 1.087114 0.000000 9 C 3.487360 1.515812 2.246490 0.000000 10 H 4.253833 2.163572 2.481121 1.096716 0.000000 11 H 3.956476 2.141478 2.741662 1.104927 1.758209 12 C 3.939681 2.538947 3.501988 1.546085 2.177790 13 H 4.245844 2.944049 3.781904 2.178920 2.416424 14 H 4.958431 3.467221 4.371589 2.177790 2.587480 11 12 13 14 11 H 0.000000 12 C 2.178920 0.000000 13 H 3.069407 1.104927 0.000000 14 H 2.416424 1.096716 1.758209 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044894 0.732909 1.265423 2 1 0 0.173784 1.243225 2.216197 3 6 0 -0.044894 1.429860 0.114833 4 1 0 -0.007174 2.516320 0.114053 5 6 0 -0.044894 -0.732909 1.265423 6 1 0 -0.173784 -1.243225 2.216197 7 6 0 0.044894 -1.429860 0.114833 8 1 0 0.007174 -2.516320 0.114053 9 6 0 0.290927 -0.716210 -1.199646 10 1 0 -0.127471 -1.287445 -2.037155 11 1 0 1.380598 -0.670271 -1.376758 12 6 0 -0.290927 0.716210 -1.199646 13 1 0 -1.380598 0.670271 -1.376758 14 1 0 0.127471 1.287445 -2.037155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0306896 5.0101475 2.6561107 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0022613219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -233.365483001 A.U. after 10 cycles Convg = 0.4850D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259069 0.000721089 -0.000055975 2 1 -0.000027998 -0.000099181 0.000043845 3 6 -0.000081004 -0.000192552 -0.000163074 4 1 0.000031283 -0.000034785 -0.000012399 5 6 -0.000259297 -0.000720765 0.000059012 6 1 0.000022785 0.000106601 0.000025695 7 6 0.000107180 0.000155296 -0.000186082 8 1 -0.000028562 0.000030912 -0.000023895 9 6 -0.000251432 0.000397419 0.000346695 10 1 0.000015825 -0.000046409 -0.000098362 11 1 0.000016863 -0.000298706 -0.000111215 12 6 0.000191288 -0.000311817 0.000455562 13 1 0.000004419 0.000268416 -0.000172661 14 1 -0.000000419 0.000024481 -0.000107144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721089 RMS 0.000232036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299907 RMS 0.000088126 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 7.60D-01 RLast= 8.37D-02 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00237 0.00803 0.00874 0.01282 0.01583 Eigenvalues --- 0.01929 0.02634 0.03646 0.03985 0.05376 Eigenvalues --- 0.05669 0.09059 0.09178 0.09626 0.11982 Eigenvalues --- 0.15728 0.15959 0.15999 0.16222 0.20517 Eigenvalues --- 0.21049 0.21999 0.26987 0.27821 0.27851 Eigenvalues --- 0.28545 0.36298 0.37190 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37286 0.38104 0.51031 Eigenvalues --- 0.532611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.73043235D-06. Quartic linear search produced a step of -0.20942. Iteration 1 RMS(Cart)= 0.00132209 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00006 0.00005 -0.00029 -0.00024 2.05340 R2 2.54774 -0.00007 0.00012 -0.00030 -0.00017 2.54757 R3 2.77518 0.00022 -0.00017 0.00104 0.00088 2.77606 R4 2.05435 0.00003 0.00000 0.00001 0.00001 2.05436 R5 2.86447 0.00014 0.00028 0.00021 0.00049 2.86495 R6 2.05364 -0.00006 0.00005 -0.00029 -0.00024 2.05340 R7 2.54774 -0.00007 0.00012 -0.00030 -0.00017 2.54757 R8 2.05435 0.00003 0.00000 0.00001 0.00001 2.05436 R9 2.86447 0.00014 0.00028 0.00021 0.00049 2.86495 R10 2.07249 -0.00007 -0.00014 -0.00007 -0.00022 2.07228 R11 2.08801 -0.00030 0.00010 -0.00104 -0.00094 2.08707 R12 2.92168 0.00022 -0.00023 0.00118 0.00096 2.92264 R13 2.08801 -0.00030 0.00010 -0.00104 -0.00094 2.08707 R14 2.07249 -0.00007 -0.00014 -0.00007 -0.00022 2.07228 A1 2.10807 0.00003 0.00005 0.00015 0.00020 2.10826 A2 2.06685 0.00001 0.00009 -0.00001 0.00008 2.06693 A3 2.10820 -0.00004 -0.00019 -0.00018 -0.00036 2.10784 A4 2.11173 -0.00006 0.00022 -0.00060 -0.00039 2.11134 A5 2.10308 0.00009 -0.00061 0.00122 0.00061 2.10369 A6 2.06636 -0.00003 0.00041 -0.00059 -0.00019 2.06618 A7 2.06685 0.00001 0.00009 -0.00001 0.00008 2.06693 A8 2.10820 -0.00004 -0.00019 -0.00018 -0.00036 2.10784 A9 2.10807 0.00003 0.00005 0.00015 0.00020 2.10826 A10 2.11173 -0.00006 0.00022 -0.00060 -0.00039 2.11134 A11 2.10308 0.00009 -0.00061 0.00122 0.00061 2.10369 A12 2.06636 -0.00003 0.00041 -0.00059 -0.00019 2.06618 A13 1.93379 -0.00002 0.00025 -0.00088 -0.00064 1.93316 A14 1.89510 -0.00002 0.00008 -0.00055 -0.00047 1.89463 A15 1.95531 -0.00007 -0.00072 0.00087 0.00016 1.95547 A16 1.84989 0.00003 0.00028 0.00048 0.00076 1.85064 A17 1.91664 0.00005 0.00039 -0.00029 0.00009 1.91674 A18 1.90988 0.00002 -0.00024 0.00036 0.00012 1.91001 A19 1.95531 -0.00007 -0.00072 0.00087 0.00016 1.95547 A20 1.89510 -0.00002 0.00008 -0.00055 -0.00047 1.89463 A21 1.93379 -0.00002 0.00025 -0.00088 -0.00064 1.93316 A22 1.90988 0.00002 -0.00024 0.00036 0.00012 1.91001 A23 1.91664 0.00005 0.00039 -0.00029 0.00009 1.91674 A24 1.84989 0.00003 0.00028 0.00048 0.00076 1.85064 D1 -0.01801 0.00005 0.00060 0.00190 0.00250 -0.01551 D2 -3.09031 0.00004 0.00023 0.00160 0.00183 -3.08848 D3 3.11101 -0.00012 -0.00214 -0.00193 -0.00407 3.10693 D4 0.03871 -0.00013 -0.00252 -0.00223 -0.00475 0.03396 D5 0.20427 -0.00013 -0.00041 -0.00666 -0.00707 0.19721 D6 -2.92503 0.00004 0.00228 -0.00292 -0.00064 -2.92568 D7 -2.92503 0.00004 0.00228 -0.00292 -0.00064 -2.92568 D8 0.22885 0.00021 0.00496 0.00082 0.00578 0.23463 D9 -0.51693 0.00002 -0.00186 0.00489 0.00302 -0.51391 D10 1.59439 0.00000 -0.00256 0.00553 0.00297 1.59736 D11 -2.66398 0.00002 -0.00204 0.00529 0.00325 -2.66073 D12 2.69218 0.00002 -0.00222 0.00460 0.00237 2.69455 D13 -1.47968 -0.00001 -0.00292 0.00524 0.00232 -1.47736 D14 0.54513 0.00001 -0.00240 0.00500 0.00260 0.54773 D15 3.11101 -0.00012 -0.00214 -0.00193 -0.00407 3.10693 D16 0.03871 -0.00013 -0.00252 -0.00223 -0.00475 0.03396 D17 -0.01801 0.00005 0.00060 0.00190 0.00250 -0.01551 D18 -3.09031 0.00004 0.00023 0.00160 0.00183 -3.08848 D19 -2.66398 0.00002 -0.00204 0.00529 0.00325 -2.66073 D20 1.59439 0.00000 -0.00256 0.00553 0.00297 1.59736 D21 -0.51693 0.00002 -0.00186 0.00489 0.00302 -0.51391 D22 0.54513 0.00001 -0.00240 0.00500 0.00260 0.54773 D23 -1.47968 -0.00001 -0.00292 0.00524 0.00232 -1.47736 D24 2.69218 0.00002 -0.00222 0.00460 0.00237 2.69455 D25 0.72233 -0.00001 0.00403 -0.00613 -0.00210 0.72023 D26 -1.38043 0.00004 0.00455 -0.00626 -0.00170 -1.38214 D27 2.87904 -0.00004 0.00414 -0.00688 -0.00274 2.87630 D28 2.87904 -0.00004 0.00414 -0.00688 -0.00274 2.87630 D29 0.77628 0.00001 0.00466 -0.00700 -0.00234 0.77394 D30 -1.24743 -0.00007 0.00424 -0.00762 -0.00338 -1.25081 D31 -1.38043 0.00004 0.00455 -0.00626 -0.00170 -1.38214 D32 2.79999 0.00009 0.00508 -0.00638 -0.00130 2.79869 D33 0.77628 0.00001 0.00466 -0.00700 -0.00234 0.77394 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004049 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-3.271132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212012 1.458289 0.035730 2 1 0 -2.645159 1.530526 -0.888493 3 6 0 -2.597293 1.554135 1.231701 4 1 0 -1.520896 1.691219 1.298060 5 6 0 -4.660712 1.229774 -0.048494 6 1 0 -5.086178 0.956302 -1.010221 7 6 0 -5.446467 1.377361 1.036964 8 1 0 -6.522907 1.240338 0.971176 9 6 0 -4.856540 1.825721 2.359622 10 1 0 -5.450576 1.445138 3.199153 11 1 0 -4.918284 2.926944 2.416688 12 6 0 -3.382752 1.384074 2.517235 13 1 0 -3.347427 0.320454 2.812571 14 1 0 -2.913066 1.941645 3.336408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086613 0.000000 3 C 1.348114 2.120865 0.000000 4 H 2.123113 2.463900 1.087118 0.000000 5 C 1.469028 2.204201 2.449859 3.447403 0.000000 6 H 2.204201 2.510602 3.402671 4.310395 1.086613 7 C 2.449859 3.402671 2.861288 3.946744 1.348114 8 H 3.447403 4.310395 3.946744 5.032918 2.123113 9 C 2.870532 3.940507 2.539718 3.503075 2.488478 10 H 3.875382 4.958478 3.467560 4.372310 3.349250 11 H 3.276778 4.247505 2.945471 3.784256 3.003972 12 C 2.488478 3.487760 1.516069 2.246605 2.870532 13 H 3.003972 3.956681 2.140986 2.740248 3.276778 14 H 3.349250 4.253302 2.163254 2.481071 3.875382 6 7 8 9 10 6 H 0.000000 7 C 2.120865 0.000000 8 H 2.463900 1.087118 0.000000 9 C 3.487760 1.516069 2.246605 0.000000 10 H 4.253302 2.163254 2.481071 1.096601 0.000000 11 H 3.956681 2.140986 2.740248 1.104428 1.758220 12 C 3.940507 2.539718 3.503075 1.546592 2.178219 13 H 4.247505 2.945471 3.784256 2.179086 2.416112 14 H 4.958478 3.467560 4.372310 2.178219 2.589269 11 12 13 14 11 H 0.000000 12 C 2.179086 0.000000 13 H 3.068894 1.104428 0.000000 14 H 2.416112 1.096601 1.758220 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046040 0.733070 1.265458 2 1 0 0.172349 1.243413 2.216418 3 6 0 -0.046040 1.429903 0.115086 4 1 0 -0.010423 2.516437 0.114798 5 6 0 -0.046040 -0.733070 1.265458 6 1 0 -0.172349 -1.243413 2.216418 7 6 0 0.046040 -1.429903 0.115086 8 1 0 0.010423 -2.516437 0.114798 9 6 0 0.290871 -0.716506 -1.200052 10 1 0 -0.128858 -1.288206 -2.036426 11 1 0 1.379960 -0.670998 -1.377744 12 6 0 -0.290871 0.716506 -1.200052 13 1 0 -1.379960 0.670998 -1.377744 14 1 0 0.128858 1.288206 -2.036426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0293225 5.0089719 2.6552559 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9812605052 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. SCF Done: E(RB+HF-LYP) = -233.365485868 A.U. after 8 cycles Convg = 0.2938D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015301 -0.000053736 0.000039142 2 1 -0.000009162 0.000029967 -0.000021584 3 6 -0.000090124 0.000010433 -0.000070334 4 1 0.000031818 0.000037546 0.000023901 5 6 0.000010207 0.000060987 0.000028813 6 1 0.000011771 -0.000033681 -0.000013223 7 6 0.000099333 -0.000023540 -0.000052506 8 1 -0.000035580 -0.000032191 0.000026289 9 6 -0.000064170 0.000097313 0.000047512 10 1 0.000006540 -0.000018990 -0.000008349 11 1 0.000008903 -0.000028592 -0.000028036 12 6 0.000054925 -0.000084155 0.000075803 13 1 -0.000004222 0.000021928 -0.000034410 14 1 -0.000004938 0.000016710 -0.000013018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099333 RMS 0.000043793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054437 RMS 0.000017665 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 8.76D-01 RLast= 1.82D-02 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00263 0.00802 0.00880 0.01281 0.01592 Eigenvalues --- 0.01930 0.02805 0.03647 0.03950 0.05375 Eigenvalues --- 0.05447 0.09064 0.09179 0.09634 0.11982 Eigenvalues --- 0.15795 0.15959 0.15998 0.16186 0.20432 Eigenvalues --- 0.20532 0.21999 0.27008 0.27458 0.27849 Eigenvalues --- 0.28868 0.35343 0.37202 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.38196 0.51030 Eigenvalues --- 0.531041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.58973256D-07. Quartic linear search produced a step of -0.09208. Iteration 1 RMS(Cart)= 0.00179473 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00002 0.00002 0.00002 0.00004 2.05344 R2 2.54757 -0.00003 0.00002 -0.00002 0.00000 2.54757 R3 2.77606 -0.00005 -0.00008 -0.00007 -0.00015 2.77591 R4 2.05436 0.00004 0.00000 0.00008 0.00008 2.05443 R5 2.86495 0.00001 -0.00004 0.00017 0.00013 2.86508 R6 2.05340 0.00002 0.00002 0.00002 0.00004 2.05344 R7 2.54757 -0.00003 0.00002 -0.00002 0.00000 2.54757 R8 2.05436 0.00004 0.00000 0.00008 0.00008 2.05443 R9 2.86495 0.00001 -0.00004 0.00017 0.00013 2.86508 R10 2.07228 -0.00001 0.00002 -0.00009 -0.00007 2.07221 R11 2.08707 -0.00003 0.00009 -0.00015 -0.00006 2.08701 R12 2.92264 0.00003 -0.00009 0.00003 -0.00006 2.92257 R13 2.08707 -0.00003 0.00009 -0.00015 -0.00006 2.08701 R14 2.07228 -0.00001 0.00002 -0.00009 -0.00007 2.07221 A1 2.10826 0.00002 -0.00002 0.00018 0.00017 2.10843 A2 2.06693 -0.00001 -0.00001 0.00001 0.00001 2.06693 A3 2.10784 0.00000 0.00003 -0.00019 -0.00016 2.10768 A4 2.11134 0.00001 0.00004 0.00016 0.00019 2.11154 A5 2.10369 0.00003 -0.00006 -0.00017 -0.00023 2.10346 A6 2.06618 -0.00004 0.00002 0.00005 0.00007 2.06625 A7 2.06693 -0.00001 -0.00001 0.00001 0.00001 2.06693 A8 2.10784 0.00000 0.00003 -0.00019 -0.00016 2.10768 A9 2.10826 0.00002 -0.00002 0.00018 0.00017 2.10843 A10 2.11134 0.00001 0.00004 0.00016 0.00019 2.11154 A11 2.10369 0.00003 -0.00006 -0.00017 -0.00023 2.10346 A12 2.06618 -0.00004 0.00002 0.00005 0.00007 2.06625 A13 1.93316 0.00001 0.00006 0.00005 0.00011 1.93327 A14 1.89463 0.00000 0.00004 0.00001 0.00006 1.89469 A15 1.95547 -0.00003 -0.00001 -0.00070 -0.00071 1.95476 A16 1.85064 0.00001 -0.00007 0.00051 0.00044 1.85109 A17 1.91674 0.00000 -0.00001 0.00022 0.00021 1.91695 A18 1.91001 0.00001 -0.00001 -0.00004 -0.00005 1.90996 A19 1.95547 -0.00003 -0.00001 -0.00070 -0.00071 1.95476 A20 1.89463 0.00000 0.00004 0.00001 0.00006 1.89469 A21 1.93316 0.00001 0.00006 0.00005 0.00011 1.93327 A22 1.91001 0.00001 -0.00001 -0.00004 -0.00005 1.90996 A23 1.91674 0.00000 -0.00001 0.00022 0.00021 1.91695 A24 1.85064 0.00001 -0.00007 0.00051 0.00044 1.85109 D1 -0.01551 -0.00001 -0.00023 0.00008 -0.00016 -0.01566 D2 -3.08848 0.00000 -0.00017 -0.00059 -0.00076 -3.08924 D3 3.10693 0.00000 0.00037 0.00022 0.00059 3.10753 D4 0.03396 0.00001 0.00044 -0.00045 -0.00001 0.03395 D5 0.19721 0.00002 0.00065 0.00210 0.00275 0.19996 D6 -2.92568 0.00001 0.00006 0.00196 0.00202 -2.92366 D7 -2.92568 0.00001 0.00006 0.00196 0.00202 -2.92366 D8 0.23463 0.00000 -0.00053 0.00181 0.00128 0.23591 D9 -0.51391 -0.00002 -0.00028 -0.00197 -0.00224 -0.51615 D10 1.59736 -0.00002 -0.00027 -0.00245 -0.00272 1.59464 D11 -2.66073 0.00000 -0.00030 -0.00179 -0.00209 -2.66282 D12 2.69455 -0.00002 -0.00022 -0.00262 -0.00284 2.69172 D13 -1.47736 -0.00002 -0.00021 -0.00310 -0.00331 -1.48068 D14 0.54773 0.00000 -0.00024 -0.00244 -0.00268 0.54505 D15 3.10693 0.00000 0.00037 0.00022 0.00059 3.10753 D16 0.03396 0.00001 0.00044 -0.00045 -0.00001 0.03395 D17 -0.01551 -0.00001 -0.00023 0.00008 -0.00016 -0.01566 D18 -3.08848 0.00000 -0.00017 -0.00059 -0.00076 -3.08924 D19 -2.66073 0.00000 -0.00030 -0.00179 -0.00209 -2.66282 D20 1.59736 -0.00002 -0.00027 -0.00245 -0.00272 1.59464 D21 -0.51391 -0.00002 -0.00028 -0.00197 -0.00224 -0.51615 D22 0.54773 0.00000 -0.00024 -0.00244 -0.00268 0.54505 D23 -1.47736 -0.00002 -0.00021 -0.00310 -0.00331 -1.48068 D24 2.69455 -0.00002 -0.00022 -0.00262 -0.00284 2.69172 D25 0.72023 0.00000 0.00019 0.00298 0.00318 0.72340 D26 -1.38214 0.00001 0.00016 0.00344 0.00360 -1.37853 D27 2.87630 -0.00001 0.00025 0.00272 0.00297 2.87928 D28 2.87630 -0.00001 0.00025 0.00272 0.00297 2.87928 D29 0.77394 0.00000 0.00022 0.00318 0.00340 0.77734 D30 -1.25081 -0.00002 0.00031 0.00246 0.00277 -1.24804 D31 -1.38214 0.00001 0.00016 0.00344 0.00360 -1.37853 D32 2.79869 0.00002 0.00012 0.00391 0.00403 2.80272 D33 0.77394 0.00000 0.00022 0.00318 0.00340 0.77734 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005850 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-3.133024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212160 1.458906 0.035903 2 1 0 -2.645636 1.532852 -0.888411 3 6 0 -2.597486 1.554568 1.231911 4 1 0 -1.521248 1.693092 1.298525 5 6 0 -4.660602 1.229209 -0.048175 6 1 0 -5.085756 0.954053 -1.009584 7 6 0 -5.446314 1.376985 1.037287 8 1 0 -6.522656 1.238610 0.972071 9 6 0 -4.856193 1.826759 2.359456 10 1 0 -5.450785 1.448233 3.199477 11 1 0 -4.916074 2.928154 2.414557 12 6 0 -3.383087 1.383020 2.517240 13 1 0 -3.349318 0.318789 2.810439 14 1 0 -2.912956 1.938690 3.337402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 C 1.348113 2.120980 0.000000 4 H 2.123260 2.464267 1.087158 0.000000 5 C 1.468950 2.204152 2.449679 3.447365 0.000000 6 H 2.204152 2.510752 3.402412 4.310366 1.086634 7 C 2.449679 3.402412 2.860985 3.946430 1.348113 8 H 3.447365 4.310366 3.946430 5.032614 2.123260 9 C 2.870028 3.939745 2.539135 3.502185 2.488375 10 H 3.875533 4.958513 3.467555 4.372052 3.349568 11 H 3.274142 4.243979 2.942998 3.780971 3.002787 12 C 2.488375 3.487800 1.516136 2.246743 2.870028 13 H 3.002787 3.956085 2.141063 2.741611 3.274142 14 H 3.349568 4.253664 2.163368 2.480764 3.875533 6 7 8 9 10 6 H 0.000000 7 C 2.120980 0.000000 8 H 2.464267 1.087158 0.000000 9 C 3.487800 1.516136 2.246743 0.000000 10 H 4.253664 2.163368 2.480764 1.096566 0.000000 11 H 3.956085 2.141063 2.741611 1.104397 1.758459 12 C 3.939745 2.539135 3.502185 1.546559 2.178320 13 H 4.243979 2.942998 3.780971 2.178998 2.417263 14 H 4.958513 3.467555 4.372052 2.178320 2.588464 11 12 13 14 11 H 0.000000 12 C 2.178998 0.000000 13 H 3.069239 1.104397 0.000000 14 H 2.417263 1.096566 1.758459 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046296 0.733015 1.265310 2 1 0 0.174093 1.243246 2.216155 3 6 0 -0.046296 1.429743 0.114916 4 1 0 -0.009785 2.516288 0.114212 5 6 0 -0.046296 -0.733015 1.265310 6 1 0 -0.174093 -1.243246 2.216155 7 6 0 0.046296 -1.429743 0.114916 8 1 0 0.009785 -2.516288 0.114212 9 6 0 0.292226 -0.715936 -1.199872 10 1 0 -0.125200 -1.288162 -2.036991 11 1 0 1.381523 -0.668171 -1.375496 12 6 0 -0.292226 0.715936 -1.199872 13 1 0 -1.381523 0.668171 -1.375496 14 1 0 0.125200 1.288162 -2.036991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300515 5.0092736 2.6562318 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9936679163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. SCF Done: E(RB+HF-LYP) = -233.365486026 A.U. after 7 cycles Convg = 0.5440D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021321 0.000011404 0.000012702 2 1 -0.000001362 0.000000665 -0.000003641 3 6 -0.000024275 0.000026563 -0.000025451 4 1 0.000006375 0.000013627 0.000004834 5 6 -0.000023138 -0.000008818 0.000011527 6 1 0.000001873 -0.000001393 -0.000003179 7 6 0.000027341 -0.000030926 -0.000015447 8 1 -0.000007232 -0.000012407 0.000006592 9 6 -0.000021720 0.000024883 0.000002253 10 1 0.000000958 -0.000014735 0.000000032 11 1 0.000001982 -0.000014906 0.000002948 12 6 0.000020756 -0.000023512 0.000010601 13 1 -0.000002160 0.000015159 -0.000000570 14 1 -0.000000720 0.000014397 -0.000003202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030926 RMS 0.000014643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013230 RMS 0.000005077 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 Trust test= 5.03D-01 RLast= 1.44D-02 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00244 0.00803 0.00967 0.01281 0.01588 Eigenvalues --- 0.01930 0.02769 0.03651 0.03796 0.05375 Eigenvalues --- 0.05377 0.09114 0.09172 0.09639 0.11976 Eigenvalues --- 0.15642 0.15960 0.15998 0.16139 0.19992 Eigenvalues --- 0.20521 0.21999 0.27018 0.27385 0.27848 Eigenvalues --- 0.28884 0.34938 0.37211 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.38077 0.51027 Eigenvalues --- 0.528351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19907033D-08. Quartic linear search produced a step of -0.27053. Iteration 1 RMS(Cart)= 0.00059631 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00000 -0.00001 0.00001 0.00000 2.05344 R2 2.54757 -0.00001 0.00000 -0.00004 -0.00004 2.54752 R3 2.77591 0.00001 0.00004 -0.00001 0.00003 2.77594 R4 2.05443 0.00001 -0.00002 0.00005 0.00003 2.05446 R5 2.86508 0.00000 -0.00003 0.00003 0.00000 2.86508 R6 2.05344 0.00000 -0.00001 0.00001 0.00000 2.05344 R7 2.54757 -0.00001 0.00000 -0.00004 -0.00004 2.54752 R8 2.05443 0.00001 -0.00002 0.00005 0.00003 2.05446 R9 2.86508 0.00000 -0.00003 0.00003 0.00000 2.86508 R10 2.07221 0.00000 0.00002 0.00000 0.00001 2.07222 R11 2.08701 -0.00001 0.00002 -0.00006 -0.00005 2.08696 R12 2.92257 0.00000 0.00002 0.00007 0.00008 2.92265 R13 2.08701 -0.00001 0.00002 -0.00006 -0.00005 2.08696 R14 2.07221 0.00000 0.00002 0.00000 0.00001 2.07222 A1 2.10843 0.00000 -0.00004 0.00005 0.00001 2.10844 A2 2.06693 0.00000 0.00000 -0.00002 -0.00003 2.06691 A3 2.10768 0.00000 0.00004 -0.00003 0.00002 2.10770 A4 2.11154 0.00000 -0.00005 0.00002 -0.00003 2.11151 A5 2.10346 0.00001 0.00006 0.00010 0.00016 2.10362 A6 2.06625 -0.00001 -0.00002 -0.00013 -0.00015 2.06610 A7 2.06693 0.00000 0.00000 -0.00002 -0.00003 2.06691 A8 2.10768 0.00000 0.00004 -0.00003 0.00002 2.10770 A9 2.10843 0.00000 -0.00004 0.00005 0.00001 2.10844 A10 2.11154 0.00000 -0.00005 0.00002 -0.00003 2.11151 A11 2.10346 0.00001 0.00006 0.00010 0.00016 2.10362 A12 2.06625 -0.00001 -0.00002 -0.00013 -0.00015 2.06610 A13 1.93327 0.00000 -0.00003 -0.00009 -0.00012 1.93315 A14 1.89469 0.00001 -0.00002 0.00009 0.00008 1.89476 A15 1.95476 0.00000 0.00019 -0.00005 0.00014 1.95490 A16 1.85109 0.00000 -0.00012 0.00012 0.00000 1.85109 A17 1.91695 0.00000 -0.00006 -0.00006 -0.00012 1.91683 A18 1.90996 -0.00001 0.00001 0.00000 0.00001 1.90997 A19 1.95476 0.00000 0.00019 -0.00005 0.00014 1.95490 A20 1.89469 0.00001 -0.00002 0.00009 0.00008 1.89476 A21 1.93327 0.00000 -0.00003 -0.00009 -0.00012 1.93315 A22 1.90996 -0.00001 0.00001 0.00000 0.00001 1.90997 A23 1.91695 0.00000 -0.00006 -0.00006 -0.00012 1.91683 A24 1.85109 0.00000 -0.00012 0.00012 0.00000 1.85109 D1 -0.01566 0.00000 0.00004 -0.00003 0.00001 -0.01565 D2 -3.08924 0.00000 0.00020 0.00014 0.00034 -3.08890 D3 3.10753 0.00000 -0.00016 -0.00002 -0.00018 3.10735 D4 0.03395 0.00000 0.00000 0.00014 0.00014 0.03409 D5 0.19996 -0.00001 -0.00074 -0.00018 -0.00093 0.19903 D6 -2.92366 0.00000 -0.00055 -0.00019 -0.00074 -2.92440 D7 -2.92366 0.00000 -0.00055 -0.00019 -0.00074 -2.92440 D8 0.23591 0.00000 -0.00035 -0.00020 -0.00054 0.23536 D9 -0.51615 0.00000 0.00061 -0.00003 0.00058 -0.51557 D10 1.59464 -0.00001 0.00074 0.00000 0.00074 1.59538 D11 -2.66282 0.00000 0.00057 0.00015 0.00072 -2.66210 D12 2.69172 0.00000 0.00077 0.00012 0.00089 2.69261 D13 -1.48068 0.00000 0.00090 0.00016 0.00105 -1.47962 D14 0.54505 0.00000 0.00073 0.00031 0.00103 0.54608 D15 3.10753 0.00000 -0.00016 -0.00002 -0.00018 3.10735 D16 0.03395 0.00000 0.00000 0.00014 0.00014 0.03409 D17 -0.01566 0.00000 0.00004 -0.00003 0.00001 -0.01565 D18 -3.08924 0.00000 0.00020 0.00014 0.00034 -3.08890 D19 -2.66282 0.00000 0.00057 0.00015 0.00072 -2.66210 D20 1.59464 -0.00001 0.00074 0.00000 0.00074 1.59538 D21 -0.51615 0.00000 0.00061 -0.00003 0.00058 -0.51557 D22 0.54505 0.00000 0.00073 0.00031 0.00103 0.54608 D23 -1.48068 0.00000 0.00090 0.00016 0.00105 -1.47962 D24 2.69172 0.00000 0.00077 0.00012 0.00089 2.69261 D25 0.72340 0.00000 -0.00086 -0.00008 -0.00094 0.72246 D26 -1.37853 0.00000 -0.00097 -0.00016 -0.00114 -1.37967 D27 2.87928 0.00000 -0.00080 -0.00028 -0.00108 2.87819 D28 2.87928 0.00000 -0.00080 -0.00028 -0.00108 2.87819 D29 0.77734 0.00000 -0.00092 -0.00036 -0.00128 0.77606 D30 -1.24804 0.00000 -0.00075 -0.00048 -0.00123 -1.24926 D31 -1.37853 0.00000 -0.00097 -0.00016 -0.00114 -1.37967 D32 2.80272 0.00000 -0.00109 -0.00024 -0.00133 2.80138 D33 0.77734 0.00000 -0.00092 -0.00036 -0.00128 0.77606 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.661199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212113 1.458686 0.035825 2 1 0 -2.645494 1.532047 -0.888478 3 6 0 -2.597489 1.554458 1.231823 4 1 0 -1.521177 1.692504 1.298434 5 6 0 -4.660633 1.229407 -0.048304 6 1 0 -5.085873 0.954823 -1.009838 7 6 0 -5.446296 1.377074 1.037180 8 1 0 -6.522705 1.239165 0.971850 9 6 0 -4.856311 1.826471 2.359535 10 1 0 -5.450737 1.447146 3.199323 11 1 0 -4.916734 2.927778 2.415291 12 6 0 -3.382977 1.383320 2.517274 13 1 0 -3.348767 0.319320 2.811167 14 1 0 -2.912964 1.939720 3.337017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 C 1.348090 2.120963 0.000000 4 H 2.123234 2.464228 1.087171 0.000000 5 C 1.468964 2.204147 2.449683 3.447368 0.000000 6 H 2.204147 2.510651 3.402450 4.310378 1.086634 7 C 2.449683 3.402450 2.860954 3.946431 1.348090 8 H 3.447368 4.310378 3.946431 5.032639 2.123234 9 C 2.870241 3.940049 2.539292 3.502429 2.488467 10 H 3.875472 4.958498 3.467505 4.372073 3.349441 11 H 3.275030 4.245172 2.943723 3.781942 3.003223 12 C 2.488467 3.487857 1.516135 2.246657 2.870241 13 H 3.003223 3.956345 2.141100 2.741182 3.275030 14 H 3.349441 4.253533 2.163283 2.480727 3.875472 6 7 8 9 10 6 H 0.000000 7 C 2.120963 0.000000 8 H 2.464228 1.087171 0.000000 9 C 3.487857 1.516135 2.246657 0.000000 10 H 4.253533 2.163283 2.480727 1.096573 0.000000 11 H 3.956345 2.141100 2.741182 1.104372 1.758448 12 C 3.940049 2.539292 3.502429 1.546602 2.178278 13 H 4.245172 2.943723 3.781942 2.179028 2.416802 14 H 4.958498 3.467505 4.372073 2.178278 2.588799 11 12 13 14 11 H 0.000000 12 C 2.179028 0.000000 13 H 3.069087 1.104372 0.000000 14 H 2.416802 1.096573 1.758448 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046189 0.733028 1.265381 2 1 0 0.173472 1.243282 2.216283 3 6 0 -0.046189 1.429731 0.114981 4 1 0 -0.010000 2.516300 0.114335 5 6 0 -0.046189 -0.733028 1.265381 6 1 0 -0.173472 -1.243282 2.216283 7 6 0 0.046189 -1.429731 0.114981 8 1 0 0.010000 -2.516300 0.114335 9 6 0 0.291839 -0.716118 -1.199962 10 1 0 -0.126450 -1.288208 -2.036753 11 1 0 1.381030 -0.669014 -1.376266 12 6 0 -0.291839 0.716118 -1.199962 13 1 0 -1.381030 0.669014 -1.376266 14 1 0 0.126450 1.288208 -2.036753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300396 5.0089756 2.6559386 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9900040972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. SCF Done: E(RB+HF-LYP) = -233.365486061 A.U. after 7 cycles Convg = 0.1738D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001621 -0.000002503 0.000002365 2 1 -0.000002050 0.000013074 -0.000002025 3 6 0.000002701 0.000004610 -0.000005206 4 1 -0.000000485 0.000020633 0.000001567 5 6 -0.000001913 0.000002918 0.000001522 6 1 0.000002120 -0.000013174 0.000001088 7 6 -0.000001976 -0.000005641 -0.000004463 8 1 -0.000000076 -0.000019835 0.000005916 9 6 -0.000011187 -0.000008214 0.000003761 10 1 -0.000000715 -0.000003268 0.000003168 11 1 -0.000004463 -0.000005365 -0.000006747 12 6 0.000010638 0.000008996 0.000003561 13 1 0.000005493 0.000003899 -0.000006989 14 1 0.000000291 0.000003871 0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020633 RMS 0.000006901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009125 RMS 0.000002266 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 2.12D+00 RLast= 4.89D-03 DXMaxT set to 6.51D-01 Eigenvalues --- 0.00231 0.00803 0.01096 0.01281 0.01612 Eigenvalues --- 0.01930 0.02773 0.03650 0.03987 0.05291 Eigenvalues --- 0.05377 0.09174 0.09203 0.09653 0.11977 Eigenvalues --- 0.15077 0.15960 0.15998 0.16150 0.20387 Eigenvalues --- 0.20525 0.21999 0.27020 0.27125 0.27848 Eigenvalues --- 0.28980 0.34998 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37327 0.37968 0.51028 Eigenvalues --- 0.527941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.17089. Iteration 1 RMS(Cart)= 0.00011317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R2 2.54752 0.00000 0.00001 -0.00001 0.00000 2.54752 R3 2.77594 0.00000 0.00000 0.00003 0.00002 2.77596 R4 2.05446 0.00000 0.00000 0.00001 0.00000 2.05446 R5 2.86508 0.00000 0.00000 0.00001 0.00001 2.86509 R6 2.05344 0.00000 0.00000 0.00000 0.00000 2.05344 R7 2.54752 0.00000 0.00001 -0.00001 0.00000 2.54752 R8 2.05446 0.00000 0.00000 0.00001 0.00000 2.05446 R9 2.86508 0.00000 0.00000 0.00001 0.00001 2.86509 R10 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R11 2.08696 0.00000 0.00001 -0.00001 0.00000 2.08696 R12 2.92265 0.00001 -0.00001 0.00004 0.00002 2.92268 R13 2.08696 0.00000 0.00001 -0.00001 0.00000 2.08696 R14 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A1 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A2 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 A3 2.10770 0.00000 0.00000 0.00000 0.00000 2.10769 A4 2.11151 0.00000 0.00001 0.00003 0.00003 2.11154 A5 2.10362 0.00000 -0.00003 0.00000 -0.00002 2.10360 A6 2.06610 0.00000 0.00003 -0.00003 0.00000 2.06609 A7 2.06691 0.00000 0.00000 0.00000 0.00000 2.06691 A8 2.10770 0.00000 0.00000 0.00000 0.00000 2.10769 A9 2.10844 0.00000 0.00000 0.00000 0.00000 2.10844 A10 2.11151 0.00000 0.00001 0.00003 0.00003 2.11154 A11 2.10362 0.00000 -0.00003 0.00000 -0.00002 2.10360 A12 2.06610 0.00000 0.00003 -0.00003 0.00000 2.06609 A13 1.93315 0.00000 0.00002 -0.00001 0.00001 1.93315 A14 1.89476 0.00000 -0.00001 0.00001 0.00000 1.89476 A15 1.95490 0.00000 -0.00002 -0.00001 -0.00003 1.95487 A16 1.85109 0.00000 0.00000 0.00003 0.00002 1.85111 A17 1.91683 0.00000 0.00002 0.00001 0.00003 1.91686 A18 1.90997 0.00000 0.00000 -0.00003 -0.00003 1.90994 A19 1.95490 0.00000 -0.00002 -0.00001 -0.00003 1.95487 A20 1.89476 0.00000 -0.00001 0.00001 0.00000 1.89476 A21 1.93315 0.00000 0.00002 -0.00001 0.00001 1.93315 A22 1.90997 0.00000 0.00000 -0.00003 -0.00003 1.90994 A23 1.91683 0.00000 0.00002 0.00001 0.00003 1.91686 A24 1.85109 0.00000 0.00000 0.00003 0.00002 1.85111 D1 -0.01565 0.00000 0.00000 -0.00002 -0.00002 -0.01567 D2 -3.08890 0.00000 -0.00006 -0.00003 -0.00009 -3.08899 D3 3.10735 0.00000 0.00003 0.00001 0.00004 3.10739 D4 0.03409 0.00000 -0.00002 0.00000 -0.00002 0.03407 D5 0.19903 0.00000 0.00016 0.00006 0.00022 0.19925 D6 -2.92440 0.00000 0.00013 0.00003 0.00016 -2.92424 D7 -2.92440 0.00000 0.00013 0.00003 0.00016 -2.92424 D8 0.23536 0.00000 0.00009 0.00000 0.00009 0.23545 D9 -0.51557 0.00000 -0.00010 -0.00001 -0.00010 -0.51568 D10 1.59538 0.00000 -0.00013 -0.00004 -0.00016 1.59522 D11 -2.66210 0.00000 -0.00012 -0.00001 -0.00013 -2.66223 D12 2.69261 0.00000 -0.00015 -0.00002 -0.00017 2.69244 D13 -1.47962 0.00000 -0.00018 -0.00005 -0.00023 -1.47985 D14 0.54608 0.00000 -0.00018 -0.00002 -0.00019 0.54589 D15 3.10735 0.00000 0.00003 0.00001 0.00004 3.10739 D16 0.03409 0.00000 -0.00002 0.00000 -0.00002 0.03407 D17 -0.01565 0.00000 0.00000 -0.00002 -0.00002 -0.01567 D18 -3.08890 0.00000 -0.00006 -0.00003 -0.00009 -3.08899 D19 -2.66210 0.00000 -0.00012 -0.00001 -0.00013 -2.66223 D20 1.59538 0.00000 -0.00013 -0.00004 -0.00016 1.59522 D21 -0.51557 0.00000 -0.00010 -0.00001 -0.00010 -0.51568 D22 0.54608 0.00000 -0.00018 -0.00002 -0.00019 0.54589 D23 -1.47962 0.00000 -0.00018 -0.00005 -0.00023 -1.47985 D24 2.69261 0.00000 -0.00015 -0.00002 -0.00017 2.69244 D25 0.72246 0.00000 0.00016 0.00001 0.00017 0.72263 D26 -1.37967 0.00000 0.00019 0.00002 0.00021 -1.37946 D27 2.87819 0.00000 0.00018 -0.00001 0.00018 2.87837 D28 2.87819 0.00000 0.00018 -0.00001 0.00018 2.87837 D29 0.77606 0.00000 0.00022 0.00000 0.00022 0.77628 D30 -1.24926 0.00000 0.00021 -0.00002 0.00019 -1.24907 D31 -1.37967 0.00000 0.00019 0.00002 0.00021 -1.37946 D32 2.80138 0.00000 0.00023 0.00003 0.00025 2.80164 D33 0.77606 0.00000 0.00022 0.00000 0.00022 0.77628 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.040027D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3481 -DE/DX = 0.0 ! ! R3 R(1,5) 1.469 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5161 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3481 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1044 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5466 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1044 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0966 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8045 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.4251 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7621 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9805 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.5285 -DE/DX = 0.0 ! ! A6 A(4,3,12) 118.3787 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.4251 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7621 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.8045 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.9805 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.5285 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.3787 -DE/DX = 0.0 ! ! A13 A(7,9,10) 110.7611 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.5619 -DE/DX = 0.0 ! ! A15 A(7,9,12) 112.0074 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0596 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8264 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4333 -DE/DX = 0.0 ! ! A19 A(3,12,9) 112.0074 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.5619 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.7611 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4333 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8264 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.0596 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8965 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) -176.9809 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 178.0378 -DE/DX = 0.0 ! ! D4 D(5,1,3,12) 1.9534 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 11.4036 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -167.5556 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -167.5556 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 13.4852 -DE/DX = 0.0 ! ! D9 D(1,3,12,9) -29.5403 -DE/DX = 0.0 ! ! D10 D(1,3,12,13) 91.4084 -DE/DX = 0.0 ! ! D11 D(1,3,12,14) -152.5273 -DE/DX = 0.0 ! ! D12 D(4,3,12,9) 154.2751 -DE/DX = 0.0 ! ! D13 D(4,3,12,13) -84.7762 -DE/DX = 0.0 ! ! D14 D(4,3,12,14) 31.2881 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 178.0378 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) 1.9534 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.8965 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -176.9809 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -152.5273 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 91.4084 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -29.5403 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 31.2881 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -84.7762 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 154.2751 -DE/DX = 0.0 ! ! D25 D(7,9,12,3) 41.3941 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -79.0493 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 164.9084 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 164.9084 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 44.465 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -71.5774 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -79.0493 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 160.5074 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 44.465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212113 1.458686 0.035825 2 1 0 -2.645494 1.532047 -0.888478 3 6 0 -2.597489 1.554458 1.231823 4 1 0 -1.521177 1.692504 1.298434 5 6 0 -4.660633 1.229407 -0.048304 6 1 0 -5.085873 0.954823 -1.009838 7 6 0 -5.446296 1.377074 1.037180 8 1 0 -6.522705 1.239165 0.971850 9 6 0 -4.856311 1.826471 2.359535 10 1 0 -5.450737 1.447146 3.199323 11 1 0 -4.916734 2.927778 2.415291 12 6 0 -3.382977 1.383320 2.517274 13 1 0 -3.348767 0.319320 2.811167 14 1 0 -2.912964 1.939720 3.337017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 C 1.348090 2.120963 0.000000 4 H 2.123234 2.464228 1.087171 0.000000 5 C 1.468964 2.204147 2.449683 3.447368 0.000000 6 H 2.204147 2.510651 3.402450 4.310378 1.086634 7 C 2.449683 3.402450 2.860954 3.946431 1.348090 8 H 3.447368 4.310378 3.946431 5.032639 2.123234 9 C 2.870241 3.940049 2.539292 3.502429 2.488467 10 H 3.875472 4.958498 3.467505 4.372073 3.349441 11 H 3.275030 4.245172 2.943723 3.781942 3.003223 12 C 2.488467 3.487857 1.516135 2.246657 2.870241 13 H 3.003223 3.956345 2.141100 2.741182 3.275030 14 H 3.349441 4.253533 2.163283 2.480727 3.875472 6 7 8 9 10 6 H 0.000000 7 C 2.120963 0.000000 8 H 2.464228 1.087171 0.000000 9 C 3.487857 1.516135 2.246657 0.000000 10 H 4.253533 2.163283 2.480727 1.096573 0.000000 11 H 3.956345 2.141100 2.741182 1.104372 1.758448 12 C 3.940049 2.539292 3.502429 1.546602 2.178278 13 H 4.245172 2.943723 3.781942 2.179028 2.416802 14 H 4.958498 3.467505 4.372073 2.178278 2.588799 11 12 13 14 11 H 0.000000 12 C 2.179028 0.000000 13 H 3.069087 1.104372 0.000000 14 H 2.416802 1.096573 1.758448 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046189 0.733028 1.265381 2 1 0 0.173472 1.243282 2.216283 3 6 0 -0.046189 1.429731 0.114981 4 1 0 -0.010000 2.516300 0.114335 5 6 0 -0.046189 -0.733028 1.265381 6 1 0 -0.173472 -1.243282 2.216283 7 6 0 0.046189 -1.429731 0.114981 8 1 0 0.010000 -2.516300 0.114335 9 6 0 0.291839 -0.716118 -1.199962 10 1 0 -0.126450 -1.288208 -2.036753 11 1 0 1.381030 -0.669014 -1.376266 12 6 0 -0.291839 0.716118 -1.199962 13 1 0 -1.381030 0.669014 -1.376266 14 1 0 0.126450 1.288208 -2.036753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300396 5.0089756 2.6559386 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18117 -10.18105 -10.17917 -10.17917 -10.17630 Alpha occ. eigenvalues -- -10.17609 -0.83353 -0.73826 -0.73796 -0.61655 Alpha occ. eigenvalues -- -0.58522 -0.50353 -0.48437 -0.43940 -0.41901 Alpha occ. eigenvalues -- -0.41285 -0.38797 -0.36576 -0.32986 -0.31412 Alpha occ. eigenvalues -- -0.30109 -0.20594 Alpha virt. eigenvalues -- -0.01755 0.08741 0.09852 0.13885 0.13964 Alpha virt. eigenvalues -- 0.15264 0.16757 0.17285 0.19367 0.21157 Alpha virt. eigenvalues -- 0.23294 0.25591 0.26840 0.34363 0.41184 Alpha virt. eigenvalues -- 0.48502 0.51356 0.53889 0.59201 0.60166 Alpha virt. eigenvalues -- 0.60425 0.62449 0.62540 0.65683 0.66495 Alpha virt. eigenvalues -- 0.66513 0.67500 0.74115 0.74468 0.78154 Alpha virt. eigenvalues -- 0.85883 0.86817 0.87540 0.90340 0.90862 Alpha virt. eigenvalues -- 0.94222 0.96537 0.97457 0.97614 1.01609 Alpha virt. eigenvalues -- 1.12860 1.13821 1.18053 1.20110 1.29601 Alpha virt. eigenvalues -- 1.45488 1.52519 1.71643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881225 0.358884 0.633268 -0.032267 0.429005 -0.039379 2 H 0.358884 0.606775 -0.043842 -0.006393 -0.039379 -0.004158 3 C 0.633268 -0.043842 5.002698 0.361871 -0.050843 0.005333 4 H -0.032267 -0.006393 0.361871 0.597799 0.004914 -0.000163 5 C 0.429005 -0.039379 -0.050843 0.004914 4.881225 0.358884 6 H -0.039379 -0.004158 0.005333 -0.000163 0.358884 0.606775 7 C -0.050843 0.005333 -0.034723 0.000192 0.633268 -0.043842 8 H 0.004914 -0.000163 0.000192 0.000009 -0.032267 -0.006393 9 C -0.021373 0.000063 -0.039256 0.003799 -0.052168 0.005691 10 H 0.000442 0.000004 0.004597 -0.000126 0.004143 -0.000137 11 H 0.003328 0.000007 0.001975 0.000025 -0.006485 -0.000156 12 C -0.052168 0.005691 0.346743 -0.046418 -0.021373 0.000063 13 H -0.006485 -0.000156 -0.047821 0.002103 0.003328 0.000007 14 H 0.004143 -0.000137 -0.032419 -0.004185 0.000442 0.000004 7 8 9 10 11 12 1 C -0.050843 0.004914 -0.021373 0.000442 0.003328 -0.052168 2 H 0.005333 -0.000163 0.000063 0.000004 0.000007 0.005691 3 C -0.034723 0.000192 -0.039256 0.004597 0.001975 0.346743 4 H 0.000192 0.000009 0.003799 -0.000126 0.000025 -0.046418 5 C 0.633268 -0.032267 -0.052168 0.004143 -0.006485 -0.021373 6 H -0.043842 -0.006393 0.005691 -0.000137 -0.000156 0.000063 7 C 5.002698 0.361871 0.346743 -0.032419 -0.047821 -0.039256 8 H 0.361871 0.597799 -0.046418 -0.004185 0.002103 0.003799 9 C 0.346743 -0.046418 5.101674 0.365738 0.365678 0.338431 10 H -0.032419 -0.004185 0.365738 0.611236 -0.038451 -0.035615 11 H -0.047821 0.002103 0.365678 -0.038451 0.616028 -0.040437 12 C -0.039256 0.003799 0.338431 -0.035615 -0.040437 5.101674 13 H 0.001975 0.000025 -0.040437 -0.007256 0.006527 0.365678 14 H 0.004597 -0.000126 -0.035615 0.000259 -0.007256 0.365738 13 14 1 C -0.006485 0.004143 2 H -0.000156 -0.000137 3 C -0.047821 -0.032419 4 H 0.002103 -0.004185 5 C 0.003328 0.000442 6 H 0.000007 0.000004 7 C 0.001975 0.004597 8 H 0.000025 -0.000126 9 C -0.040437 -0.035615 10 H -0.007256 0.000259 11 H 0.006527 -0.007256 12 C 0.365678 0.365738 13 H 0.616028 -0.038451 14 H -0.038451 0.611236 Mulliken atomic charges: 1 1 C -0.112694 2 H 0.117471 3 C -0.107772 4 H 0.118840 5 C -0.112694 6 H 0.117471 7 C -0.107772 8 H 0.118840 9 C -0.292551 10 H 0.131770 11 H 0.144936 12 C -0.292551 13 H 0.144936 14 H 0.131770 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004777 2 H 0.000000 3 C 0.011068 4 H 0.000000 5 C 0.004777 6 H 0.000000 7 C 0.011068 8 H 0.000000 9 C -0.015845 10 H 0.000000 11 H 0.000000 12 C -0.015845 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 511.1285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4157 Tot= 0.4157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9032 YY= -34.6573 ZZ= -34.3347 XY= 0.0465 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9382 YY= 1.3078 ZZ= 1.6303 XY= 0.0465 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.6425 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8616 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1334 XYZ= 0.5452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.2519 YYYY= -295.0799 ZZZZ= -307.9000 XXXY= 9.1476 XXXZ= 0.0000 YYYX= 11.2412 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2607 XXZZ= -66.4734 YYZZ= -102.0977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7037 N-N= 2.179900040972D+02 E-N=-9.765359431128D+02 KE= 2.319993890283D+02 Symmetry A KE= 1.186043677023D+02 Symmetry B KE= 1.133950213260D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H8|PCUSER|21-Mar-2011|0||# opt freq b 3lyp/6-31g geom=connectivity||Cyclohexadiene_OPT2||0,1|C,-3.2121132196 ,1.4586860604,0.0358248876|H,-2.6454940943,1.5320470623,-0.8884776918| C,-2.5974886048,1.5544578268,1.2318233369|H,-1.5211765118,1.6925041867 ,1.2984344212|C,-4.6606325339,1.2294071486,-0.0483039059|H,-5.08587326 83,0.9548233653,-1.0098383004|C,-5.4462964584,1.3770743222,1.037179646 5|H,-6.5227045881,1.2391646507,0.9718495905|C,-4.8563113946,1.82647098 44,2.3595353978|H,-5.450736788,1.4471456289,3.199322579|H,-4.916734323 5,2.9277783072,2.4152906329|C,-3.3829770534,1.3833196357,2.5172742635| H,-3.3487666963,0.3193204655,2.8111667836|H,-2.9129641371,1.9397203174 ,3.3370168593||Version=IA32W-G03RevE.01|State=1-A|HF=-233.3654861|RMSD =1.738e-009|RMSF=6.901e-006|Thermal=0.|Dipole=-0.012159,0.0173058,0.16 21883|PG=C02 [X(C6H8)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:21:38 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Cyclohexadiene_OPT2 ------------------- Redundant internal coordinates taken from checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cyclohexa\CYCLOHEXADIENE_OPT2.chk Charge = 0 Multiplicity = 1 C,0,-3.2121132196,1.4586860604,0.0358248876 H,0,-2.6454940943,1.5320470623,-0.8884776918 C,0,-2.5974886048,1.5544578268,1.2318233369 H,0,-1.5211765118,1.6925041867,1.2984344212 C,0,-4.6606325339,1.2294071486,-0.0483039059 H,0,-5.0858732683,0.9548233653,-1.0098383004 C,0,-5.4462964584,1.3770743222,1.0371796465 H,0,-6.5227045881,1.2391646507,0.9718495905 C,0,-4.8563113946,1.8264709844,2.3595353978 H,0,-5.450736788,1.4471456289,3.199322579 H,0,-4.9167343235,2.9277783072,2.4152906329 C,0,-3.3829770534,1.3833196357,2.5172742635 H,0,-3.3487666963,0.3193204655,2.8111667836 H,0,-2.9129641371,1.9397203174,3.3370168593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3481 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.469 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5161 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3481 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5161 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5466 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0966 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8045 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.4251 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7621 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9805 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.5285 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 118.3787 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.4251 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7621 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.8045 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.9805 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.5285 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.3787 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 110.7611 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 108.5619 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 112.0074 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.0596 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.8264 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4333 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 112.0074 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.5619 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.7611 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4333 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.8264 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.0596 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8965 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) -176.9809 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 178.0378 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,12) 1.9534 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 11.4036 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -167.5556 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -167.5556 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 13.4852 calculate D2E/DX2 analytically ! ! D9 D(1,3,12,9) -29.5403 calculate D2E/DX2 analytically ! ! D10 D(1,3,12,13) 91.4084 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,14) -152.5273 calculate D2E/DX2 analytically ! ! D12 D(4,3,12,9) 154.2751 calculate D2E/DX2 analytically ! ! D13 D(4,3,12,13) -84.7762 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,14) 31.2881 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 178.0378 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,9) 1.9534 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.8965 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -176.9809 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -152.5273 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 91.4084 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -29.5403 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 31.2881 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -84.7762 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 154.2751 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,3) 41.3941 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -79.0493 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 164.9084 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) 164.9084 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 44.465 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -71.5774 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) -79.0493 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 160.5074 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 44.465 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.212113 1.458686 0.035825 2 1 0 -2.645494 1.532047 -0.888478 3 6 0 -2.597489 1.554458 1.231823 4 1 0 -1.521177 1.692504 1.298434 5 6 0 -4.660633 1.229407 -0.048304 6 1 0 -5.085873 0.954823 -1.009838 7 6 0 -5.446296 1.377074 1.037180 8 1 0 -6.522705 1.239165 0.971850 9 6 0 -4.856311 1.826471 2.359535 10 1 0 -5.450737 1.447146 3.199323 11 1 0 -4.916734 2.927778 2.415291 12 6 0 -3.382977 1.383320 2.517274 13 1 0 -3.348767 0.319320 2.811167 14 1 0 -2.912964 1.939720 3.337017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 C 1.348090 2.120963 0.000000 4 H 2.123234 2.464228 1.087171 0.000000 5 C 1.468964 2.204147 2.449683 3.447368 0.000000 6 H 2.204147 2.510651 3.402450 4.310378 1.086634 7 C 2.449683 3.402450 2.860954 3.946431 1.348090 8 H 3.447368 4.310378 3.946431 5.032639 2.123234 9 C 2.870241 3.940049 2.539292 3.502429 2.488467 10 H 3.875472 4.958498 3.467505 4.372073 3.349441 11 H 3.275030 4.245172 2.943723 3.781942 3.003223 12 C 2.488467 3.487857 1.516135 2.246657 2.870241 13 H 3.003223 3.956345 2.141100 2.741182 3.275030 14 H 3.349441 4.253533 2.163283 2.480727 3.875472 6 7 8 9 10 6 H 0.000000 7 C 2.120963 0.000000 8 H 2.464228 1.087171 0.000000 9 C 3.487857 1.516135 2.246657 0.000000 10 H 4.253533 2.163283 2.480727 1.096573 0.000000 11 H 3.956345 2.141100 2.741182 1.104372 1.758448 12 C 3.940049 2.539292 3.502429 1.546602 2.178278 13 H 4.245172 2.943723 3.781942 2.179028 2.416802 14 H 4.958498 3.467505 4.372073 2.178278 2.588799 11 12 13 14 11 H 0.000000 12 C 2.179028 0.000000 13 H 3.069087 1.104372 0.000000 14 H 2.416802 1.096573 1.758448 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046189 0.733028 1.265381 2 1 0 0.173472 1.243282 2.216283 3 6 0 -0.046189 1.429731 0.114981 4 1 0 -0.010000 2.516300 0.114335 5 6 0 -0.046189 -0.733028 1.265381 6 1 0 -0.173472 -1.243282 2.216283 7 6 0 0.046189 -1.429731 0.114981 8 1 0 0.010000 -2.516300 0.114335 9 6 0 0.291839 -0.716118 -1.199962 10 1 0 -0.126450 -1.288208 -2.036753 11 1 0 1.381030 -0.669014 -1.376266 12 6 0 -0.291839 0.716118 -1.199962 13 1 0 -1.381030 0.669014 -1.376266 14 1 0 0.126450 1.288208 -2.036753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300396 5.0089756 2.6559386 Standard basis: 6-31G (6D, 7F) There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 164 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9900040972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 35 35 NBsUse= 70 1.00D-06 NBFU= 35 35 Initial guess read from the checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder MalAn and Cyclohexa\C YCLOHEXADIENE_OPT2.chk Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4921967. SCF Done: E(RB+HF-LYP) = -233.365486061 A.U. after 1 cycles Convg = 0.3719D-09 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3889533. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 141 with in-core refinement. Isotropic polarizability for W= 0.000000 56.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18117 -10.18105 -10.17917 -10.17917 -10.17630 Alpha occ. eigenvalues -- -10.17609 -0.83353 -0.73826 -0.73796 -0.61655 Alpha occ. eigenvalues -- -0.58522 -0.50353 -0.48437 -0.43940 -0.41901 Alpha occ. eigenvalues -- -0.41285 -0.38797 -0.36576 -0.32986 -0.31412 Alpha occ. eigenvalues -- -0.30109 -0.20594 Alpha virt. eigenvalues -- -0.01755 0.08741 0.09852 0.13885 0.13964 Alpha virt. eigenvalues -- 0.15264 0.16757 0.17285 0.19367 0.21157 Alpha virt. eigenvalues -- 0.23294 0.25591 0.26840 0.34363 0.41184 Alpha virt. eigenvalues -- 0.48502 0.51356 0.53889 0.59201 0.60166 Alpha virt. eigenvalues -- 0.60425 0.62449 0.62540 0.65683 0.66495 Alpha virt. eigenvalues -- 0.66513 0.67500 0.74115 0.74468 0.78154 Alpha virt. eigenvalues -- 0.85883 0.86817 0.87540 0.90340 0.90862 Alpha virt. eigenvalues -- 0.94222 0.96537 0.97457 0.97614 1.01609 Alpha virt. eigenvalues -- 1.12860 1.13821 1.18053 1.20110 1.29601 Alpha virt. eigenvalues -- 1.45488 1.52519 1.71643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881225 0.358884 0.633268 -0.032267 0.429005 -0.039379 2 H 0.358884 0.606775 -0.043842 -0.006393 -0.039379 -0.004158 3 C 0.633268 -0.043842 5.002698 0.361871 -0.050843 0.005333 4 H -0.032267 -0.006393 0.361871 0.597799 0.004914 -0.000163 5 C 0.429005 -0.039379 -0.050843 0.004914 4.881225 0.358884 6 H -0.039379 -0.004158 0.005333 -0.000163 0.358884 0.606775 7 C -0.050843 0.005333 -0.034723 0.000192 0.633268 -0.043842 8 H 0.004914 -0.000163 0.000192 0.000009 -0.032267 -0.006393 9 C -0.021373 0.000063 -0.039256 0.003799 -0.052168 0.005691 10 H 0.000442 0.000004 0.004597 -0.000126 0.004143 -0.000137 11 H 0.003328 0.000007 0.001975 0.000025 -0.006485 -0.000156 12 C -0.052168 0.005691 0.346743 -0.046418 -0.021373 0.000063 13 H -0.006485 -0.000156 -0.047821 0.002103 0.003328 0.000007 14 H 0.004143 -0.000137 -0.032419 -0.004185 0.000442 0.000004 7 8 9 10 11 12 1 C -0.050843 0.004914 -0.021373 0.000442 0.003328 -0.052168 2 H 0.005333 -0.000163 0.000063 0.000004 0.000007 0.005691 3 C -0.034723 0.000192 -0.039256 0.004597 0.001975 0.346743 4 H 0.000192 0.000009 0.003799 -0.000126 0.000025 -0.046418 5 C 0.633268 -0.032267 -0.052168 0.004143 -0.006485 -0.021373 6 H -0.043842 -0.006393 0.005691 -0.000137 -0.000156 0.000063 7 C 5.002698 0.361871 0.346743 -0.032419 -0.047821 -0.039256 8 H 0.361871 0.597799 -0.046418 -0.004185 0.002103 0.003799 9 C 0.346743 -0.046418 5.101674 0.365738 0.365678 0.338431 10 H -0.032419 -0.004185 0.365738 0.611236 -0.038451 -0.035615 11 H -0.047821 0.002103 0.365678 -0.038451 0.616028 -0.040437 12 C -0.039256 0.003799 0.338431 -0.035615 -0.040437 5.101674 13 H 0.001975 0.000025 -0.040437 -0.007256 0.006527 0.365678 14 H 0.004597 -0.000126 -0.035615 0.000259 -0.007256 0.365738 13 14 1 C -0.006485 0.004143 2 H -0.000156 -0.000137 3 C -0.047821 -0.032419 4 H 0.002103 -0.004185 5 C 0.003328 0.000442 6 H 0.000007 0.000004 7 C 0.001975 0.004597 8 H 0.000025 -0.000126 9 C -0.040437 -0.035615 10 H -0.007256 0.000259 11 H 0.006527 -0.007256 12 C 0.365678 0.365738 13 H 0.616028 -0.038451 14 H -0.038451 0.611236 Mulliken atomic charges: 1 1 C -0.112694 2 H 0.117471 3 C -0.107772 4 H 0.118840 5 C -0.112694 6 H 0.117471 7 C -0.107772 8 H 0.118840 9 C -0.292551 10 H 0.131770 11 H 0.144936 12 C -0.292551 13 H 0.144936 14 H 0.131770 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004777 2 H 0.000000 3 C 0.011068 4 H 0.000000 5 C 0.004777 6 H 0.000000 7 C 0.011068 8 H 0.000000 9 C -0.015845 10 H 0.000000 11 H 0.000000 12 C -0.015845 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.007552 2 H 0.007720 3 C -0.031979 4 H 0.002958 5 C -0.007552 6 H 0.007720 7 C -0.031979 8 H 0.002958 9 C 0.090611 10 H -0.024902 11 H -0.036856 12 C 0.090611 13 H -0.036856 14 H -0.024902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000168 2 H 0.000000 3 C -0.029021 4 H 0.000000 5 C 0.000168 6 H 0.000000 7 C -0.029021 8 H 0.000000 9 C 0.028853 10 H 0.000000 11 H 0.000000 12 C 0.028853 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 511.1285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4157 Tot= 0.4157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9032 YY= -34.6573 ZZ= -34.3347 XY= 0.0465 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9381 YY= 1.3078 ZZ= 1.6303 XY= 0.0465 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.6425 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8616 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1334 XYZ= 0.5452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.2519 YYYY= -295.0799 ZZZZ= -307.9000 XXXY= 9.1476 XXXZ= 0.0000 YYYX= 11.2412 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2607 XXZZ= -66.4734 YYZZ= -102.0977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7037 N-N= 2.179900040972D+02 E-N=-9.765359427801D+02 KE= 2.319993889321D+02 Symmetry A KE= 1.186043676501D+02 Symmetry B KE= 1.133950212820D+02 Exact polarizability: 33.522 -1.100 68.618 0.000 0.000 68.677 Approx polarizability: 45.761 -1.774 103.149 0.000 0.000 103.179 Full mass-weighted force constant matrix: Low frequencies --- -21.3352 -6.4279 -0.0006 0.0007 0.0010 18.6420 Low frequencies --- 186.6494 302.3888 496.2412 Diagonal vibrational polarizability: 5.0342198 1.0787920 1.0516765 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B B Frequencies -- 186.6493 302.3886 496.2411 Red. masses -- 1.7738 2.1997 2.7697 Frc consts -- 0.0364 0.1185 0.4019 IR Inten -- 0.5450 0.8471 6.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.13 -0.01 -0.02 0.03 0.11 0.11 2 1 0.24 -0.02 -0.04 0.13 0.02 -0.04 -0.15 0.04 0.17 3 6 0.05 -0.01 -0.02 -0.18 -0.01 0.00 -0.05 0.04 0.09 4 1 0.17 -0.01 -0.05 -0.46 0.00 0.05 -0.35 0.05 -0.03 5 6 -0.09 0.00 -0.02 0.13 -0.01 0.02 0.03 0.11 -0.11 6 1 -0.24 0.02 -0.04 0.13 0.02 0.04 -0.15 0.04 -0.17 7 6 -0.05 0.01 -0.02 -0.18 -0.01 0.00 -0.05 0.04 -0.09 8 1 -0.17 0.01 -0.05 -0.46 0.00 -0.05 -0.35 0.05 0.03 9 6 0.13 0.06 0.04 0.04 0.02 0.05 0.08 -0.13 -0.13 10 1 0.42 0.03 -0.08 0.29 0.02 -0.07 -0.18 -0.01 -0.09 11 1 0.16 0.30 0.29 0.09 0.08 0.34 0.05 -0.32 -0.31 12 6 -0.13 -0.06 0.04 0.04 0.02 -0.05 0.08 -0.13 0.13 13 1 -0.16 -0.30 0.29 0.09 0.08 -0.34 0.05 -0.32 0.31 14 1 -0.42 -0.03 -0.08 0.29 0.02 0.07 -0.18 -0.01 0.09 4 5 6 A A B Frequencies -- 530.5109 585.5882 690.7594 Red. masses -- 2.1402 5.4192 1.2771 Frc consts -- 0.3549 1.0949 0.3590 IR Inten -- 0.2835 0.1698 67.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.01 0.02 0.03 -0.21 -0.03 0.04 0.05 2 1 0.53 -0.04 -0.04 -0.05 -0.22 -0.06 0.44 -0.03 0.03 3 6 -0.15 0.00 0.03 -0.03 0.34 0.00 -0.06 0.00 0.04 4 1 0.00 -0.01 0.02 -0.21 0.34 0.07 0.45 -0.01 -0.10 5 6 -0.17 0.01 -0.01 -0.02 -0.03 -0.21 -0.03 0.04 -0.05 6 1 -0.53 0.04 -0.04 0.05 0.22 -0.06 0.44 -0.03 -0.03 7 6 0.15 0.00 0.03 0.03 -0.34 0.00 -0.06 0.00 -0.04 8 1 0.00 0.01 0.02 0.21 -0.34 0.07 0.45 -0.01 0.10 9 6 0.01 -0.02 -0.01 -0.03 -0.07 0.19 -0.01 -0.04 -0.02 10 1 -0.22 -0.06 0.13 -0.04 0.19 0.02 0.16 0.00 -0.13 11 1 -0.04 -0.07 -0.30 -0.03 -0.07 0.19 0.03 -0.01 0.19 12 6 -0.01 0.02 -0.01 0.03 0.07 0.19 -0.01 -0.04 0.02 13 1 0.04 0.07 -0.30 0.03 0.07 0.19 0.03 -0.01 -0.19 14 1 0.22 0.06 0.13 0.04 -0.19 0.02 0.16 0.00 0.13 7 8 9 B A A Frequencies -- 784.5059 799.7394 859.3566 Red. masses -- 1.6489 1.4953 3.3868 Frc consts -- 0.5979 0.5635 1.4736 IR Inten -- 9.0345 0.7901 1.1778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.09 0.12 -0.03 -0.01 -0.05 -0.02 -0.08 2 1 -0.24 0.03 0.13 -0.26 0.01 0.02 0.07 0.05 -0.15 3 6 0.08 -0.04 0.03 0.04 -0.05 -0.01 -0.03 -0.13 -0.10 4 1 -0.14 -0.03 -0.06 -0.63 -0.03 0.06 0.13 -0.15 -0.31 5 6 0.01 0.06 -0.09 -0.12 0.03 -0.01 0.05 0.02 -0.08 6 1 -0.24 0.03 -0.13 0.26 -0.01 0.02 -0.07 -0.05 -0.15 7 6 0.08 -0.04 -0.03 -0.04 0.05 -0.01 0.03 0.13 -0.10 8 1 -0.14 -0.03 0.06 0.63 0.03 0.06 -0.13 0.15 -0.31 9 6 -0.09 -0.04 0.00 -0.04 0.02 0.01 -0.07 0.16 0.20 10 1 0.33 -0.15 -0.13 0.03 0.02 -0.02 -0.29 0.26 0.25 11 1 -0.06 0.41 0.23 -0.02 0.00 0.10 -0.11 0.03 -0.04 12 6 -0.09 -0.04 0.00 0.04 -0.02 0.01 0.07 -0.16 0.20 13 1 -0.06 0.41 -0.23 0.02 0.00 0.10 0.11 -0.03 -0.04 14 1 0.33 -0.15 0.13 -0.03 -0.02 -0.02 0.29 -0.26 0.25 10 11 12 B A B Frequencies -- 942.3821 974.7976 996.5979 Red. masses -- 2.4011 2.9005 1.3207 Frc consts -- 1.2564 1.6239 0.7729 IR Inten -- 6.3319 0.7948 2.0142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.04 0.21 0.13 0.08 0.01 0.02 2 1 0.03 0.25 -0.17 0.05 0.37 0.06 -0.51 0.07 0.07 3 6 -0.02 -0.15 -0.08 0.00 0.10 -0.05 -0.07 -0.03 0.01 4 1 -0.03 -0.16 -0.23 -0.13 0.11 -0.43 0.44 -0.05 -0.05 5 6 -0.01 0.04 0.05 -0.04 -0.21 0.13 0.08 0.01 -0.02 6 1 0.03 0.25 0.17 -0.05 -0.37 0.06 -0.51 0.07 -0.07 7 6 -0.02 -0.15 0.08 0.00 -0.10 -0.05 -0.07 -0.03 -0.01 8 1 -0.03 -0.16 0.23 0.13 -0.11 -0.43 0.44 -0.05 0.05 9 6 0.03 0.06 -0.16 -0.05 0.09 -0.03 0.00 0.02 0.03 10 1 0.03 0.33 -0.34 -0.03 0.18 -0.10 -0.06 0.07 0.02 11 1 0.02 0.17 -0.11 -0.05 0.11 -0.04 0.00 -0.10 0.03 12 6 0.03 0.06 0.16 0.05 -0.09 -0.03 0.00 0.02 -0.03 13 1 0.02 0.17 0.11 0.05 -0.11 -0.04 0.00 -0.10 -0.03 14 1 0.03 0.33 0.34 0.03 -0.18 -0.10 -0.06 0.07 -0.02 13 14 15 A B A Frequencies -- 1016.0806 1032.3411 1073.1837 Red. masses -- 1.2676 3.2678 2.0904 Frc consts -- 0.7711 2.0519 1.4185 IR Inten -- 0.0233 2.3236 0.3562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.01 0.03 -0.09 -0.17 -0.01 0.04 0.00 2 1 0.57 0.00 -0.08 -0.30 -0.06 -0.14 -0.09 0.08 0.00 3 6 0.05 -0.01 -0.01 -0.02 0.17 0.00 0.10 0.01 -0.03 4 1 -0.37 0.00 0.05 0.21 0.16 0.00 -0.18 0.02 -0.05 5 6 0.09 -0.01 0.01 0.03 -0.09 0.17 0.01 -0.04 0.00 6 1 -0.57 0.00 -0.08 -0.30 -0.06 0.14 0.09 -0.08 0.00 7 6 -0.05 0.01 -0.01 -0.02 0.17 0.00 -0.10 -0.01 -0.03 8 1 0.37 0.00 0.05 0.21 0.16 0.00 0.18 -0.02 -0.05 9 6 -0.02 -0.02 0.00 -0.02 -0.09 -0.17 0.19 -0.02 0.04 10 1 0.05 -0.03 -0.03 0.27 -0.17 -0.26 -0.27 -0.09 0.31 11 1 0.00 -0.03 0.10 0.01 0.20 0.09 0.10 -0.16 -0.43 12 6 0.02 0.02 0.00 -0.02 -0.09 0.17 -0.19 0.02 0.04 13 1 0.00 0.03 0.10 0.01 0.20 -0.09 -0.10 0.16 -0.43 14 1 -0.05 0.03 -0.03 0.27 -0.17 0.26 0.27 0.09 0.31 16 17 18 A A B Frequencies -- 1095.5331 1206.6247 1220.8432 Red. masses -- 1.8700 1.0277 1.1405 Frc consts -- 1.3224 0.8816 1.0015 IR Inten -- 1.9001 0.0479 4.5570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.06 -0.37 0.17 0.00 0.36 -0.19 0.05 -0.02 0.01 3 6 0.05 0.06 0.06 0.00 -0.01 -0.01 -0.06 -0.01 0.00 4 1 -0.08 0.06 0.14 0.04 -0.01 0.40 0.08 -0.01 -0.09 5 6 0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.06 0.37 0.17 0.00 -0.36 -0.19 0.05 -0.02 -0.01 7 6 -0.05 -0.06 0.06 0.00 0.01 -0.01 -0.06 -0.01 0.00 8 1 0.08 -0.06 0.14 -0.04 0.01 0.40 0.08 -0.01 0.09 9 6 0.01 0.15 -0.06 0.02 -0.01 0.01 0.05 0.00 0.01 10 1 -0.16 0.32 -0.10 -0.07 0.35 -0.19 -0.03 -0.26 0.22 11 1 -0.04 0.22 -0.28 0.01 0.02 -0.06 -0.04 0.47 -0.38 12 6 -0.01 -0.15 -0.06 -0.02 0.01 0.01 0.05 0.00 -0.01 13 1 0.04 -0.22 -0.28 -0.01 -0.02 -0.06 -0.04 0.47 0.38 14 1 0.16 -0.32 -0.10 0.07 -0.35 -0.19 -0.03 -0.26 -0.22 19 20 21 B A A Frequencies -- 1235.6086 1291.6978 1377.1747 Red. masses -- 1.0972 1.2014 1.4401 Frc consts -- 0.9869 1.1810 1.6092 IR Inten -- 0.9338 5.1680 2.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 0.00 -0.02 2 1 0.02 0.37 -0.21 -0.01 0.24 -0.16 0.01 0.11 -0.09 3 6 0.00 -0.03 0.04 0.02 0.02 0.03 -0.01 0.02 0.03 4 1 0.07 -0.03 0.54 0.01 0.02 0.24 0.02 0.02 0.10 5 6 -0.01 0.03 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.02 6 1 0.02 0.37 0.21 0.01 -0.24 -0.16 -0.01 -0.11 -0.09 7 6 0.00 -0.03 -0.04 -0.02 -0.02 0.03 0.01 -0.02 0.03 8 1 0.07 -0.03 -0.54 -0.01 -0.02 0.24 -0.02 -0.02 0.10 9 6 0.00 -0.02 0.00 -0.05 0.06 -0.01 0.02 0.12 -0.04 10 1 0.03 -0.11 0.04 0.04 -0.40 0.26 0.01 -0.08 0.09 11 1 0.00 0.02 -0.02 -0.07 0.32 -0.10 0.10 -0.60 0.25 12 6 0.00 -0.02 0.00 0.05 -0.06 -0.01 -0.02 -0.12 -0.04 13 1 0.00 0.02 0.02 0.07 -0.32 -0.10 -0.10 0.60 0.25 14 1 0.03 -0.11 -0.04 -0.04 0.40 0.26 -0.01 0.08 0.09 22 23 24 B B A Frequencies -- 1400.9713 1430.4777 1469.0078 Red. masses -- 1.3127 1.5030 1.6290 Frc consts -- 1.5180 1.8120 2.0712 IR Inten -- 1.6725 2.5084 0.2262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.01 -0.06 0.01 0.01 0.13 0.00 2 1 0.00 -0.24 0.12 0.00 0.42 -0.25 0.00 -0.36 0.28 3 6 -0.01 0.01 -0.03 0.02 0.04 0.09 -0.02 -0.04 -0.09 4 1 0.04 0.01 0.28 -0.04 0.04 -0.35 0.07 -0.04 0.50 5 6 0.00 0.03 0.02 -0.01 -0.06 -0.01 -0.01 -0.13 0.00 6 1 0.00 -0.24 -0.12 0.00 0.42 0.25 0.00 0.36 0.28 7 6 -0.01 0.01 0.03 0.02 0.04 -0.09 0.02 0.04 -0.09 8 1 0.04 0.01 -0.28 -0.04 0.04 0.35 -0.07 0.04 0.50 9 6 0.01 -0.08 0.07 0.00 -0.04 0.08 -0.01 0.01 0.01 10 1 -0.07 0.44 -0.25 -0.02 0.27 -0.12 -0.02 -0.06 0.07 11 1 -0.04 0.23 -0.16 -0.04 0.08 -0.11 0.00 -0.04 0.07 12 6 0.01 -0.08 -0.07 0.00 -0.04 -0.08 0.01 -0.01 0.01 13 1 -0.04 0.23 0.16 -0.04 0.08 0.11 0.00 0.04 0.07 14 1 -0.07 0.44 0.25 -0.02 0.27 0.12 0.02 0.06 0.07 25 26 27 B A A Frequencies -- 1521.3325 1527.0734 1661.4877 Red. masses -- 1.0843 1.0993 6.7932 Frc consts -- 1.4786 1.5104 11.0490 IR Inten -- 2.8664 4.5188 1.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.27 0.24 2 1 0.00 -0.05 0.02 0.00 -0.01 0.01 0.03 0.15 0.06 3 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.15 -0.32 4 1 0.00 -0.01 0.00 0.00 0.00 0.03 0.06 0.19 0.22 5 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.27 0.24 6 1 0.00 -0.05 -0.02 0.00 0.01 0.01 -0.03 -0.15 0.06 7 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.15 -0.32 8 1 0.00 -0.01 0.00 0.00 0.00 0.03 -0.06 -0.19 0.22 9 6 -0.03 0.03 0.04 -0.03 0.02 0.05 -0.01 0.02 0.02 10 1 0.47 -0.08 -0.16 0.47 -0.07 -0.16 -0.09 -0.20 0.23 11 1 -0.07 -0.25 -0.42 -0.08 -0.22 -0.43 0.02 -0.02 0.14 12 6 -0.03 0.03 -0.04 0.03 -0.02 0.05 0.01 -0.02 0.02 13 1 -0.07 -0.25 0.42 0.08 0.22 -0.43 -0.02 0.02 0.14 14 1 0.47 -0.08 0.16 -0.47 0.07 -0.16 0.09 0.20 0.23 28 29 30 B A B Frequencies -- 1721.6185 2976.6132 2988.0421 Red. masses -- 5.1706 1.0730 1.0678 Frc consts -- 9.0295 5.6013 5.6173 IR Inten -- 0.7413 15.6251 67.0217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.12 0.28 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 -0.16 -0.24 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.01 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.12 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.16 0.24 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.01 0.04 -0.05 0.00 0.01 -0.05 0.01 0.02 10 1 -0.12 -0.05 0.14 -0.04 -0.03 -0.04 -0.09 -0.09 -0.14 11 1 0.01 0.01 0.10 0.69 0.04 -0.11 0.67 0.04 -0.10 12 6 0.00 0.01 -0.04 0.05 0.00 0.01 -0.05 0.01 -0.02 13 1 0.01 0.01 -0.10 -0.69 -0.04 -0.11 0.67 0.04 0.10 14 1 -0.12 -0.05 -0.14 0.04 0.03 -0.04 -0.09 -0.09 0.14 31 32 33 B A B Frequencies -- 3076.6610 3077.0597 3173.6409 Red. masses -- 1.0916 1.0847 1.0834 Frc consts -- 6.0878 6.0513 6.4293 IR Inten -- 27.8505 43.3093 0.5773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.25 0.47 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 1 0.00 0.04 0.00 0.00 0.05 0.00 -0.02 -0.45 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.25 -0.47 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 0.04 0.00 0.00 -0.05 0.00 -0.02 -0.45 0.00 9 6 0.04 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.27 -0.35 -0.52 0.27 0.37 0.53 -0.01 -0.01 -0.02 11 1 -0.17 0.00 0.04 0.05 -0.01 -0.02 0.00 0.00 0.00 12 6 0.04 0.03 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 13 1 -0.17 0.00 -0.04 -0.05 0.01 -0.02 0.00 0.00 0.00 14 1 -0.27 -0.35 0.52 -0.27 -0.37 0.53 -0.01 -0.01 0.02 34 35 36 A B A Frequencies -- 3180.5919 3197.7179 3210.1304 Red. masses -- 1.0855 1.0973 1.1001 Frc consts -- 6.4700 6.6107 6.6795 IR Inten -- 6.3360 64.2588 26.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.05 2 1 -0.05 -0.19 -0.34 0.05 0.21 0.40 0.07 0.28 0.51 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 1 0.02 0.58 0.00 0.02 0.54 0.00 0.01 0.39 0.00 5 6 0.00 -0.02 0.03 0.00 -0.01 0.04 0.01 0.02 -0.05 6 1 0.05 0.19 -0.34 0.05 0.21 -0.40 -0.07 -0.28 0.51 7 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 -0.02 -0.58 0.00 0.02 0.54 0.00 -0.01 -0.39 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 358.79265 360.30146 679.51165 X 0.00000 -0.07785 0.99696 Y 0.00000 0.99696 0.07785 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24140 0.24039 0.12746 Rotational constants (GHZ): 5.03004 5.00898 2.65594 Zero-point vibrational energy 324852.1 (Joules/Mol) 77.64152 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.55 435.07 713.98 763.29 842.53 (Kelvin) 993.85 1128.73 1150.65 1236.42 1355.88 1402.51 1433.88 1461.91 1485.31 1544.07 1576.23 1736.06 1756.52 1777.76 1858.46 1981.44 2015.68 2058.14 2113.57 2188.86 2197.12 2390.51 2477.02 4282.68 4299.12 4426.62 4427.20 4566.16 4576.16 4600.80 4618.66 Zero-point correction= 0.123730 (Hartree/Particle) Thermal correction to Energy= 0.128843 Thermal correction to Enthalpy= 0.129787 Thermal correction to Gibbs Free Energy= 0.096139 Sum of electronic and zero-point Energies= -233.241756 Sum of electronic and thermal Energies= -233.236643 Sum of electronic and thermal Enthalpies= -233.235699 Sum of electronic and thermal Free Energies= -233.269347 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.850 19.587 70.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.600 Vibrational 79.072 13.626 7.162 Vibration 1 0.632 1.858 2.261 Vibration 2 0.694 1.669 1.404 Vibration 3 0.852 1.258 0.668 Vibration 4 0.885 1.182 0.586 Vibration 5 0.943 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.601273D-44 -44.220928 -101.822451 Total V=0 0.490492D+13 12.690632 29.221260 Vib (Bot) 0.402534D-56 -56.395198 -129.854742 Vib (Bot) 1 0.107358D+01 0.030833 0.070996 Vib (Bot) 2 0.628067D+00 -0.201994 -0.465108 Vib (Bot) 3 0.332299D+00 -0.478470 -1.101719 Vib (Bot) 4 0.301319D+00 -0.520974 -1.199587 Vib (Bot) 5 0.258763D+00 -0.587098 -1.351843 Vib (V=0) 0.328370D+01 0.516363 1.188969 Vib (V=0) 1 0.168430D+01 0.226419 0.521350 Vib (V=0) 2 0.130279D+01 0.114874 0.264506 Vib (V=0) 3 0.110035D+01 0.041532 0.095630 Vib (V=0) 4 0.108377D+01 0.034939 0.080450 Vib (V=0) 5 0.106299D+01 0.026529 0.061086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.530481D+05 4.724670 10.878954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001621 -0.000002504 0.000002371 2 1 -0.000002049 0.000013074 -0.000002027 3 6 0.000002699 0.000004610 -0.000005209 4 1 -0.000000485 0.000020633 0.000001567 5 6 -0.000001913 0.000002919 0.000001527 6 1 0.000002120 -0.000013175 0.000001086 7 6 -0.000001974 -0.000005642 -0.000004465 8 1 -0.000000076 -0.000019835 0.000005916 9 6 -0.000011188 -0.000008215 0.000003760 10 1 -0.000000714 -0.000003267 0.000003168 11 1 -0.000004463 -0.000005365 -0.000006747 12 6 0.000010639 0.000008997 0.000003560 13 1 0.000005492 0.000003899 -0.000006989 14 1 0.000000291 0.000003870 0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020633 RMS 0.000006901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009125 RMS 0.000002266 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. Eigenvalues --- 0.00250 0.00718 0.01260 0.01779 0.01919 Eigenvalues --- 0.02660 0.02774 0.03967 0.04269 0.04665 Eigenvalues --- 0.05364 0.07657 0.08420 0.09562 0.10521 Eigenvalues --- 0.11392 0.11888 0.12813 0.12960 0.18771 Eigenvalues --- 0.18824 0.20975 0.26024 0.27506 0.28896 Eigenvalues --- 0.31938 0.31944 0.33526 0.33663 0.33926 Eigenvalues --- 0.35938 0.35967 0.36105 0.36162 0.56799 Eigenvalues --- 0.578061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 51.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055029 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00000 0.00000 0.00000 0.00000 2.05345 R2 2.54752 0.00000 0.00000 0.00001 0.00001 2.54753 R3 2.77594 0.00000 0.00000 0.00002 0.00002 2.77596 R4 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R5 2.86508 0.00000 0.00000 0.00002 0.00002 2.86510 R6 2.05344 0.00000 0.00000 0.00000 0.00000 2.05345 R7 2.54752 0.00000 0.00000 0.00001 0.00001 2.54753 R8 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R9 2.86508 0.00000 0.00000 0.00002 0.00002 2.86510 R10 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R11 2.08696 0.00000 0.00000 0.00001 0.00001 2.08697 R12 2.92265 0.00001 0.00000 -0.00003 -0.00003 2.92262 R13 2.08696 0.00000 0.00000 0.00001 0.00001 2.08697 R14 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 A1 2.10844 0.00000 0.00000 0.00002 0.00002 2.10846 A2 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 A3 2.10770 0.00000 0.00000 -0.00003 -0.00003 2.10766 A4 2.11151 0.00000 0.00000 0.00006 0.00006 2.11157 A5 2.10362 0.00000 0.00000 -0.00012 -0.00012 2.10350 A6 2.06610 0.00000 0.00000 0.00006 0.00006 2.06616 A7 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 A8 2.10770 0.00000 0.00000 -0.00003 -0.00003 2.10766 A9 2.10844 0.00000 0.00000 0.00002 0.00002 2.10846 A10 2.11151 0.00000 0.00000 0.00006 0.00006 2.11157 A11 2.10362 0.00000 0.00000 -0.00012 -0.00012 2.10350 A12 2.06610 0.00000 0.00000 0.00006 0.00006 2.06616 A13 1.93315 0.00000 0.00000 0.00009 0.00009 1.93324 A14 1.89476 0.00000 0.00000 0.00000 0.00000 1.89476 A15 1.95490 0.00000 0.00000 -0.00018 -0.00018 1.95472 A16 1.85109 0.00000 0.00000 0.00007 0.00007 1.85116 A17 1.91683 0.00000 0.00000 0.00010 0.00010 1.91693 A18 1.90997 0.00000 0.00000 -0.00007 -0.00007 1.90990 A19 1.95490 0.00000 0.00000 -0.00018 -0.00018 1.95472 A20 1.89476 0.00000 0.00000 0.00000 0.00000 1.89476 A21 1.93315 0.00000 0.00000 0.00009 0.00009 1.93324 A22 1.90997 0.00000 0.00000 -0.00007 -0.00007 1.90990 A23 1.91683 0.00000 0.00000 0.00010 0.00010 1.91693 A24 1.85109 0.00000 0.00000 0.00007 0.00007 1.85116 D1 -0.01565 0.00000 0.00000 0.00000 0.00000 -0.01565 D2 -3.08890 0.00000 0.00000 -0.00013 -0.00013 -3.08903 D3 3.10735 0.00000 0.00000 0.00010 0.00010 3.10744 D4 0.03409 0.00000 0.00000 -0.00003 -0.00003 0.03406 D5 0.19903 0.00000 0.00000 0.00061 0.00061 0.19964 D6 -2.92440 0.00000 0.00000 0.00051 0.00051 -2.92389 D7 -2.92440 0.00000 0.00000 0.00051 0.00051 -2.92389 D8 0.23536 0.00000 0.00000 0.00041 0.00041 0.23578 D9 -0.51557 0.00000 0.00000 -0.00065 -0.00065 -0.51622 D10 1.59538 0.00000 0.00000 -0.00084 -0.00084 1.59453 D11 -2.66210 0.00000 0.00000 -0.00071 -0.00071 -2.66282 D12 2.69261 0.00000 0.00000 -0.00077 -0.00077 2.69184 D13 -1.47962 0.00000 0.00000 -0.00097 -0.00097 -1.48059 D14 0.54608 0.00000 0.00000 -0.00084 -0.00084 0.54524 D15 3.10735 0.00000 0.00000 0.00010 0.00010 3.10744 D16 0.03409 0.00000 0.00000 -0.00003 -0.00003 0.03406 D17 -0.01565 0.00000 0.00000 0.00000 0.00000 -0.01565 D18 -3.08890 0.00000 0.00000 -0.00013 -0.00013 -3.08903 D19 -2.66210 0.00000 0.00000 -0.00071 -0.00071 -2.66282 D20 1.59538 0.00000 0.00000 -0.00084 -0.00084 1.59453 D21 -0.51557 0.00000 0.00000 -0.00065 -0.00065 -0.51622 D22 0.54608 0.00000 0.00000 -0.00084 -0.00084 0.54524 D23 -1.47962 0.00000 0.00000 -0.00097 -0.00097 -1.48059 D24 2.69261 0.00000 0.00000 -0.00077 -0.00077 2.69184 D25 0.72246 0.00000 0.00000 0.00096 0.00096 0.72342 D26 -1.37967 0.00000 0.00000 0.00112 0.00112 -1.37855 D27 2.87819 0.00000 0.00000 0.00102 0.00102 2.87921 D28 2.87819 0.00000 0.00000 0.00102 0.00102 2.87921 D29 0.77606 0.00000 0.00000 0.00118 0.00118 0.77724 D30 -1.24926 0.00000 0.00000 0.00108 0.00108 -1.24818 D31 -1.37967 0.00000 0.00000 0.00112 0.00112 -1.37855 D32 2.80138 0.00000 0.00000 0.00129 0.00129 2.80267 D33 0.77606 0.00000 0.00000 0.00118 0.00118 0.77724 Item Value Threshold Converged? 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1 minutes 55.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 12:23:34 2011.