Entering Link 1 = C:\G09W\l1.exe PID= 4632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB ---------------------------- # opt=calcall b3lyp/6-31g(d) ---------------------------- 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------------- 1,3-cyclohexadiene_Opt ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.04734 1.41961 0.11895 C 0.04734 0.73417 1.25429 C -0.04734 -0.73417 1.25429 C 0.04734 -1.41961 0.11895 H -0.0001 2.49305 0.11696 H 0.18348 1.2369 2.19346 H -0.18348 -1.2369 2.19346 H 0.0001 -2.49305 0.11696 C 0.29146 -0.71151 -1.19392 H -0.12942 -1.28012 -2.01565 H 1.36614 -0.66528 -1.37065 C -0.29146 0.71151 -1.19392 H -1.36614 0.66528 -1.37065 H 0.12942 1.28012 -2.01565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3296 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5115 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4714 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3296 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5115 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5378 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8959 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.7757 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 118.263 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6559 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.9611 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.3795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6559 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.3795 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.9611 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.8959 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.7757 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.263 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 110.4814 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.6578 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.8572 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.382 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7628 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5392 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.8572 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.6578 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 110.4814 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5392 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.7628 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.382 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 178.6622 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.6494 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 1.6544 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) -177.6572 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) -29.4249 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 91.6254 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -152.022 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,9) 153.4902 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,13) -85.4595 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,14) 30.8931 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 13.9201 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -166.7508 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) -166.7508 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 12.5783 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 178.6622 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 1.6544 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -0.6494 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) -177.6572 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) -152.022 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 91.6254 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -29.4249 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) 30.8931 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) -85.4595 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.4902 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) 41.2641 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -79.2741 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 164.2697 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 164.2697 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 43.7315 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -72.7247 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -79.2741 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 160.1876 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 43.7315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.047343 1.419612 0.118945 2 6 0 0.047343 0.734166 1.254287 3 6 0 -0.047343 -0.734166 1.254287 4 6 0 0.047343 -1.419612 0.118945 5 1 0 -0.000096 2.493045 0.116959 6 1 0 0.183483 1.236897 2.193464 7 1 0 -0.183483 -1.236897 2.193464 8 1 0 0.000096 -2.493045 0.116959 9 6 0 0.291459 -0.711513 -1.193918 10 1 0 -0.129418 -1.280115 -2.015654 11 1 0 1.366142 -0.665277 -1.370654 12 6 0 -0.291459 0.711513 -1.193918 13 1 0 -1.366142 0.665277 -1.370654 14 1 0 0.129418 1.280115 -2.015654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329588 0.000000 3 C 2.434699 1.471382 0.000000 4 C 2.840802 2.434699 1.329588 0.000000 5 H 1.074474 2.095094 3.422081 3.912945 0.000000 6 H 2.095303 1.073930 2.195546 3.373307 2.433820 7 H 3.373307 2.195546 1.073930 2.095303 4.272935 8 H 3.912945 3.422081 2.095094 1.074474 4.986090 9 C 2.525884 2.853645 2.471641 1.511491 3.474564 10 H 3.442641 3.844618 3.316219 2.146443 4.336070 11 H 2.926364 3.253919 2.982113 2.127712 3.748946 12 C 1.511491 2.471641 2.853645 2.525884 2.230952 13 H 2.127712 2.982113 3.253919 2.926364 2.723933 14 H 2.146443 3.316219 3.844618 3.442641 2.456830 6 7 8 9 10 6 H 0.000000 7 H 2.500864 0.000000 8 H 4.272935 2.433820 0.000000 9 C 3.909260 3.460629 2.230952 0.000000 10 H 4.914258 4.209687 2.456830 1.084295 0.000000 11 H 4.209499 3.928234 2.723933 1.090100 1.740905 12 C 3.460629 3.909260 3.474564 1.537789 2.160576 13 H 3.928234 4.209499 3.748946 2.162042 2.393755 14 H 4.209687 4.914258 4.336070 2.160576 2.573281 11 12 13 14 11 H 0.000000 12 C 2.162042 0.000000 13 H 3.039038 1.090100 0.000000 14 H 2.393755 1.084295 1.740905 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 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 -0.047343 1.419612 0.118945 2 6 0 0.047343 0.734166 1.254287 3 6 0 -0.047343 -0.734166 1.254287 4 6 0 0.047343 -1.419612 0.118945 5 1 0 -0.000096 2.493045 0.116959 6 1 0 0.183483 1.236897 2.193464 7 1 0 -0.183483 -1.236897 2.193464 8 1 0 0.000096 -2.493045 0.116959 9 6 0 0.291459 -0.711513 -1.193918 10 1 0 -0.129418 -1.280115 -2.015654 11 1 0 1.366142 -0.665277 -1.370654 12 6 0 -0.291459 0.711513 -1.193918 13 1 0 -1.366142 0.665277 -1.370654 14 1 0 0.129418 1.280115 -2.015654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0909660 5.0824591 2.6919292 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.6022559847 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (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 ints in memory in canonical form, NReq=17178354. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417581094 A.U. after 13 cycles Convg = 0.7820D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16907140. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.13D+01 6.38D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.55D+01 1.11D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 2.96D-01 1.22D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 1.98D-03 8.08D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 5.90D-06 3.84D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 5.94D-09 1.02D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 7.32D-12 3.50D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 8.60D-15 1.42D-08. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 56.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (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) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18102 -10.18081 -10.17721 -10.17721 -10.17486 Alpha occ. eigenvalues -- -10.17455 -0.83222 -0.73715 -0.73643 -0.61559 Alpha occ. eigenvalues -- -0.58338 -0.50319 -0.48502 -0.44060 -0.41510 Alpha occ. eigenvalues -- -0.41181 -0.38524 -0.36656 -0.32840 -0.31212 Alpha occ. eigenvalues -- -0.30057 -0.20729 Alpha virt. eigenvalues -- -0.01338 0.09057 0.10176 0.14234 0.14404 Alpha virt. eigenvalues -- 0.15728 0.17176 0.17693 0.19972 0.21660 Alpha virt. eigenvalues -- 0.23673 0.25667 0.27118 0.34860 0.41144 Alpha virt. eigenvalues -- 0.48616 0.48848 0.53007 0.55378 0.58351 Alpha virt. eigenvalues -- 0.58581 0.60442 0.60981 0.64319 0.64466 Alpha virt. eigenvalues -- 0.64666 0.66416 0.72723 0.73530 0.77284 Alpha virt. eigenvalues -- 0.83883 0.85906 0.86195 0.87184 0.88733 Alpha virt. eigenvalues -- 0.91816 0.92350 0.95139 0.96054 0.97205 Alpha virt. eigenvalues -- 1.06402 1.07128 1.08178 1.17009 1.25458 Alpha virt. eigenvalues -- 1.34794 1.38992 1.41284 1.50673 1.52093 Alpha virt. eigenvalues -- 1.58675 1.60649 1.72171 1.72603 1.86365 Alpha virt. eigenvalues -- 1.86714 1.91001 1.94363 1.94935 2.01895 Alpha virt. eigenvalues -- 2.04841 2.06076 2.19100 2.19567 2.23763 Alpha virt. eigenvalues -- 2.24331 2.33842 2.39462 2.41145 2.53154 Alpha virt. eigenvalues -- 2.53837 2.57053 2.61761 2.68662 2.70841 Alpha virt. eigenvalues -- 2.75864 2.95528 3.19925 4.10811 4.16882 Alpha virt. eigenvalues -- 4.17751 4.37749 4.39089 4.60997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924791 0.673555 -0.030627 -0.041003 0.362780 -0.052351 2 C 0.673555 4.818749 0.432887 -0.030627 -0.036873 0.363297 3 C -0.030627 0.432887 4.818749 0.673555 0.005419 -0.049434 4 C -0.041003 -0.030627 0.673555 4.924791 0.000307 0.006224 5 H 0.362780 -0.036873 0.005419 0.000307 0.603543 -0.008733 6 H -0.052351 0.363297 -0.049434 0.006224 -0.008733 0.618370 7 H 0.006224 -0.049434 0.363297 -0.052351 -0.000182 -0.005333 8 H 0.000307 0.005419 -0.036873 0.362780 0.000015 -0.000182 9 C -0.027868 -0.028845 -0.034294 0.372636 0.003923 -0.000105 10 H 0.003817 0.000887 0.003087 -0.029823 -0.000153 0.000010 11 H 0.001241 0.003792 -0.007369 -0.040241 0.000040 0.000008 12 C 0.372636 -0.034294 -0.028845 -0.027868 -0.053335 0.006938 13 H -0.040241 -0.007369 0.003792 0.001241 0.002675 -0.000190 14 H -0.029823 0.003087 0.000887 0.003817 -0.004296 -0.000163 7 8 9 10 11 12 1 C 0.006224 0.000307 -0.027868 0.003817 0.001241 0.372636 2 C -0.049434 0.005419 -0.028845 0.000887 0.003792 -0.034294 3 C 0.363297 -0.036873 -0.034294 0.003087 -0.007369 -0.028845 4 C -0.052351 0.362780 0.372636 -0.029823 -0.040241 -0.027868 5 H -0.000182 0.000015 0.003923 -0.000153 0.000040 -0.053335 6 H -0.005333 -0.000182 -0.000105 0.000010 0.000008 0.006938 7 H 0.618370 -0.008733 0.006938 -0.000163 -0.000190 -0.000105 8 H -0.008733 0.603543 -0.053335 -0.004296 0.002675 0.003923 9 C 0.006938 -0.053335 5.028190 0.366245 0.362144 0.375132 10 H -0.000163 -0.004296 0.366245 0.598425 -0.038191 -0.033152 11 H -0.000190 0.002675 0.362144 -0.038191 0.602054 -0.036828 12 C -0.000105 0.003923 0.375132 -0.033152 -0.036828 5.028190 13 H 0.000008 0.000040 -0.036828 -0.007384 0.006853 0.362144 14 H 0.000010 -0.000153 -0.033152 0.000146 -0.007384 0.366245 13 14 1 C -0.040241 -0.029823 2 C -0.007369 0.003087 3 C 0.003792 0.000887 4 C 0.001241 0.003817 5 H 0.002675 -0.004296 6 H -0.000190 -0.000163 7 H 0.000008 0.000010 8 H 0.000040 -0.000153 9 C -0.036828 -0.033152 10 H -0.007384 0.000146 11 H 0.006853 -0.007384 12 C 0.362144 0.366245 13 H 0.602054 -0.038191 14 H -0.038191 0.598425 Mulliken atomic charges: 1 1 C -0.123438 2 C -0.114233 3 C -0.114233 4 C -0.123438 5 H 0.124870 6 H 0.121644 7 H 0.121644 8 H 0.124870 9 C -0.300783 10 H 0.140544 11 H 0.151395 12 C -0.300783 13 H 0.151395 14 H 0.140544 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001432 2 C 0.007411 3 C 0.007411 4 C 0.001432 9 C -0.008843 12 C -0.008843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.029184 2 C -0.001014 3 C -0.001014 4 C -0.029184 5 H -0.001495 6 H 0.002820 7 H 0.002820 8 H -0.001495 9 C 0.097084 10 H -0.028825 11 H -0.039386 12 C 0.097084 13 H -0.039386 14 H -0.028825 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030679 2 C 0.001806 3 C 0.001806 4 C -0.030679 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.028873 10 H 0.000000 11 H 0.000000 12 C 0.028873 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 504.4739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3819 Tot= 0.3819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4016 YY= -34.4995 ZZ= -34.1812 XY= 0.1565 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7075 YY= 1.1946 ZZ= 1.5129 XY= 0.1565 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.7450 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7475 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1793 XYZ= 0.4653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.9177 YYYY= -291.1552 ZZZZ= -303.2068 XXXY= 8.8249 XXXZ= 0.0000 YYYX= 11.2257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.7595 XXZZ= -64.8914 YYZZ= -100.5623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7533 N-N= 2.196022559847D+02 E-N=-9.791807743805D+02 KE= 2.312936599368D+02 Symmetry A KE= 1.182234599921D+02 Symmetry B KE= 1.130701999447D+02 Exact polarizability: 34.112 -0.929 67.500 0.000 0.000 67.858 Approx polarizability: 50.095 -1.577 101.548 0.000 0.000 102.578 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000746839 -0.000404619 -0.011770698 2 6 0.000256276 -0.013183350 0.004242718 3 6 -0.000256276 0.013183350 0.004242718 4 6 0.000746839 0.000404619 -0.011770698 5 1 0.000077122 0.009746221 0.000144377 6 1 0.000990962 0.004665268 0.008664459 7 1 -0.000990962 -0.004665268 0.008664459 8 1 -0.000077122 -0.009746221 0.000144377 9 6 -0.004792578 0.003002406 0.006451510 10 1 -0.002502450 -0.004263096 -0.006380343 11 1 0.008166035 -0.000036059 -0.001352024 12 6 0.004792578 -0.003002406 0.006451510 13 1 -0.008166035 0.000036059 -0.001352024 14 1 0.002502450 0.004263096 -0.006380343 ------------------------------------------------------------------- Cartesian Forces: Max 0.013183350 RMS 0.005900915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014921788 RMS 0.003981344 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00239 0.00712 0.01206 0.01745 0.01844 Eigenvalues --- 0.02576 0.02683 0.03920 0.04199 0.04559 Eigenvalues --- 0.05238 0.07564 0.08081 0.09444 0.10273 Eigenvalues --- 0.11120 0.11609 0.12581 0.12596 0.18300 Eigenvalues --- 0.18398 0.20480 0.26328 0.27644 0.28970 Eigenvalues --- 0.32523 0.34541 0.34605 0.36055 0.36259 Eigenvalues --- 0.38591 0.38605 0.38780 0.38804 0.60882 Eigenvalues --- 0.62168 RFO step: Lambda=-2.56599519D-03 EMin= 2.38785261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01201030 RMS(Int)= 0.00008592 Iteration 2 RMS(Cart)= 0.00006636 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001829 ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51256 0.01492 0.00000 0.02462 0.02462 2.53717 R2 2.03046 0.00974 0.00000 0.02431 0.02431 2.05477 R3 2.85630 0.00203 0.00000 0.00143 0.00144 2.85775 R4 2.78051 -0.00105 0.00000 -0.00753 -0.00754 2.77297 R5 2.02943 0.00989 0.00000 0.02498 0.02498 2.05441 R6 2.51256 0.01492 0.00000 0.02462 0.02462 2.53717 R7 2.02943 0.00989 0.00000 0.02498 0.02498 2.05441 R8 2.03046 0.00974 0.00000 0.02431 0.02431 2.05477 R9 2.85630 0.00203 0.00000 0.00143 0.00144 2.85775 R10 2.04902 0.00804 0.00000 0.02194 0.02194 2.07096 R11 2.05999 0.00827 0.00000 0.02427 0.02427 2.08426 R12 2.90600 0.00321 0.00000 0.00488 0.00488 2.91088 R13 2.05999 0.00827 0.00000 0.02427 0.02427 2.08426 R14 2.04902 0.00804 0.00000 0.02194 0.02194 2.07096 A1 2.11003 0.00006 0.00000 -0.00165 -0.00169 2.10834 A2 2.10793 -0.00036 0.00000 -0.00500 -0.00501 2.10292 A3 2.06408 0.00029 0.00000 0.00598 0.00594 2.07001 A4 2.10584 -0.00077 0.00000 0.00120 0.00120 2.10705 A5 2.11117 0.00037 0.00000 -0.00397 -0.00398 2.10718 A6 2.06611 0.00041 0.00000 0.00269 0.00268 2.06879 A7 2.10584 -0.00077 0.00000 0.00120 0.00120 2.10705 A8 2.06611 0.00041 0.00000 0.00269 0.00268 2.06879 A9 2.11117 0.00037 0.00000 -0.00397 -0.00398 2.10718 A10 2.11003 0.00006 0.00000 -0.00165 -0.00169 2.10834 A11 2.10793 -0.00036 0.00000 -0.00500 -0.00501 2.10292 A12 2.06408 0.00029 0.00000 0.00598 0.00594 2.07001 A13 1.92826 -0.00052 0.00000 0.00508 0.00505 1.93331 A14 1.89644 -0.00033 0.00000 -0.00325 -0.00323 1.89320 A15 1.95228 0.00123 0.00000 0.00208 0.00208 1.95435 A16 1.85672 -0.00013 0.00000 -0.00713 -0.00712 1.84959 A17 1.91572 -0.00012 0.00000 0.00230 0.00229 1.91801 A18 1.91182 -0.00021 0.00000 0.00037 0.00036 1.91218 A19 1.95228 0.00123 0.00000 0.00208 0.00208 1.95435 A20 1.89644 -0.00033 0.00000 -0.00325 -0.00323 1.89320 A21 1.92826 -0.00052 0.00000 0.00508 0.00505 1.93331 A22 1.91182 -0.00021 0.00000 0.00037 0.00036 1.91218 A23 1.91572 -0.00012 0.00000 0.00230 0.00229 1.91801 A24 1.85672 -0.00013 0.00000 -0.00713 -0.00712 1.84959 D1 3.11824 -0.00020 0.00000 -0.01158 -0.01154 3.10670 D2 -0.01133 -0.00017 0.00000 -0.00403 -0.00401 -0.01534 D3 0.02888 -0.00020 0.00000 0.00353 0.00352 0.03239 D4 -3.10070 -0.00017 0.00000 0.01108 0.01105 -3.08965 D5 -0.51356 0.00011 0.00000 -0.00514 -0.00512 -0.51869 D6 1.59917 0.00042 0.00000 -0.00554 -0.00553 1.59363 D7 -2.65328 -0.00022 0.00000 -0.01318 -0.01319 -2.66647 D8 2.67891 0.00012 0.00000 0.00979 0.00982 2.68873 D9 -1.49155 0.00042 0.00000 0.00939 0.00941 -1.48214 D10 0.53919 -0.00021 0.00000 0.00175 0.00176 0.54094 D11 0.24295 -0.00038 0.00000 -0.00347 -0.00346 0.23949 D12 -2.91035 -0.00041 0.00000 -0.01087 -0.01087 -2.92122 D13 -2.91035 -0.00041 0.00000 -0.01087 -0.01087 -2.92122 D14 0.21953 -0.00043 0.00000 -0.01828 -0.01829 0.20125 D15 3.11824 -0.00020 0.00000 -0.01158 -0.01154 3.10670 D16 0.02888 -0.00020 0.00000 0.00353 0.00352 0.03239 D17 -0.01133 -0.00017 0.00000 -0.00403 -0.00401 -0.01534 D18 -3.10070 -0.00017 0.00000 0.01108 0.01105 -3.08965 D19 -2.65328 -0.00022 0.00000 -0.01318 -0.01319 -2.66647 D20 1.59917 0.00042 0.00000 -0.00554 -0.00553 1.59363 D21 -0.51356 0.00011 0.00000 -0.00514 -0.00512 -0.51869 D22 0.53919 -0.00021 0.00000 0.00175 0.00176 0.54094 D23 -1.49155 0.00042 0.00000 0.00939 0.00941 -1.48214 D24 2.67891 0.00012 0.00000 0.00979 0.00982 2.68873 D25 0.72020 0.00038 0.00000 0.00778 0.00780 0.72800 D26 -1.38359 0.00013 0.00000 0.01027 0.01028 -1.37331 D27 2.86705 0.00047 0.00000 0.01735 0.01737 2.88441 D28 2.86705 0.00047 0.00000 0.01735 0.01737 2.88441 D29 0.76326 0.00022 0.00000 0.01984 0.01984 0.78310 D30 -1.26929 0.00057 0.00000 0.02692 0.02693 -1.24236 D31 -1.38359 0.00013 0.00000 0.01027 0.01028 -1.37331 D32 2.79580 -0.00012 0.00000 0.01276 0.01276 2.80856 D33 0.76326 0.00022 0.00000 0.01984 0.01984 0.78310 Item Value Threshold Converged? Maximum Force 0.014922 0.000450 NO RMS Force 0.003981 0.000300 NO Maximum Displacement 0.036374 0.001800 NO RMS Displacement 0.012005 0.001200 NO Predicted change in Energy=-1.296820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041022 1.425747 0.114414 2 6 0 0.049890 0.731998 1.260303 3 6 0 -0.049890 -0.731998 1.260303 4 6 0 0.041022 -1.425747 0.114414 5 1 0 0.000409 2.512293 0.116623 6 1 0 0.180924 1.243568 2.210575 7 1 0 -0.180924 -1.243568 2.210575 8 1 0 -0.000409 -2.512293 0.116623 9 6 0 0.290228 -0.713411 -1.196075 10 1 0 -0.124782 -1.284839 -2.034075 11 1 0 1.378741 -0.669222 -1.368336 12 6 0 -0.290228 0.713411 -1.196075 13 1 0 -1.378741 0.669222 -1.368336 14 1 0 0.124782 1.284839 -2.034075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342615 0.000000 3 C 2.443154 1.467392 0.000000 4 C 2.852675 2.443154 1.342615 0.000000 5 H 1.087338 2.116578 3.440343 3.938251 0.000000 6 H 2.115736 1.087148 2.204348 3.396867 2.454972 7 H 3.396867 2.204348 1.087148 2.115736 4.303953 8 H 3.938251 3.440343 2.116578 1.087338 5.024587 9 C 2.530436 2.860203 2.479883 1.512254 3.494616 10 H 3.459813 3.866661 3.341282 2.159480 4.365706 11 H 2.933117 3.261748 2.992436 2.135503 3.771862 12 C 1.512254 2.479883 2.860203 2.530436 2.245802 13 H 2.135503 2.992436 3.261748 2.933117 2.739356 14 H 2.159480 3.341282 3.866661 3.459813 2.479438 6 7 8 9 10 6 H 0.000000 7 H 2.513319 0.000000 8 H 4.303953 2.454972 0.000000 9 C 3.930264 3.479701 2.245802 0.000000 10 H 4.950086 4.245222 2.479438 1.095905 0.000000 11 H 4.231092 3.946015 2.739356 1.102945 1.755784 12 C 3.479701 3.930264 3.494616 1.540373 2.173159 13 H 3.946015 4.231092 3.771862 2.174122 2.415363 14 H 4.245222 4.950086 4.365706 2.173159 2.581769 11 12 13 14 11 H 0.000000 12 C 2.174122 0.000000 13 H 3.065150 1.102945 0.000000 14 H 2.415363 1.095905 1.755784 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 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 -0.046881 1.425567 0.114567 2 6 0 0.046881 0.732196 1.260456 3 6 0 -0.046881 -0.732196 1.260456 4 6 0 0.046881 -1.425567 0.114567 5 1 0 -0.009916 2.512274 0.116776 6 1 0 0.175811 1.244301 2.210728 7 1 0 -0.175811 -1.244301 2.210728 8 1 0 0.009916 -2.512274 0.116776 9 6 0 0.293158 -0.712212 -1.195923 10 1 0 -0.119501 -1.285341 -2.033922 11 1 0 1.381480 -0.663550 -1.368183 12 6 0 -0.293158 0.712212 -1.195923 13 1 0 -1.381480 0.663550 -1.368183 14 1 0 0.119501 1.285341 -2.033922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547637 5.0404336 2.6722163 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5638734675 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (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) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418906497 A.U. after 11 cycles Convg = 0.7730D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16907140. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.64D+01 6.70D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.65D+01 1.16D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.35D-01 1.28D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.28D-03 8.63D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.81D-06 4.14D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 6.71D-09 1.10D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.52D-12 3.79D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.02D-14 1.60D-08. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 57.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131364 -0.000034097 -0.000582390 2 6 0.000024349 -0.000569646 0.000177427 3 6 -0.000024349 0.000569646 0.000177427 4 6 -0.000131364 0.000034097 -0.000582390 5 1 -0.000031335 0.000400725 0.000016784 6 1 0.000006872 0.000205745 0.000369010 7 1 -0.000006872 -0.000205745 0.000369010 8 1 0.000031335 -0.000400725 0.000016784 9 6 -0.000331893 0.000126188 0.000327845 10 1 -0.000030087 -0.000144461 -0.000296902 11 1 0.000371968 -0.000000215 -0.000011773 12 6 0.000331893 -0.000126188 0.000327845 13 1 -0.000371968 0.000000215 -0.000011773 14 1 0.000030087 0.000144461 -0.000296902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582390 RMS 0.000270497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000622003 RMS 0.000167088 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.33D-03 DEPred=-1.30D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1141D-01 Trust test= 1.02D+00 RLast= 1.04D-01 DXMaxT set to 3.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00707 0.01188 0.01709 0.01803 Eigenvalues --- 0.02551 0.02634 0.03819 0.04128 0.04524 Eigenvalues --- 0.05216 0.07539 0.08054 0.09396 0.10174 Eigenvalues --- 0.11047 0.11488 0.12469 0.12509 0.18103 Eigenvalues --- 0.18314 0.20211 0.25915 0.27269 0.28462 Eigenvalues --- 0.31890 0.32052 0.32967 0.33741 0.34018 Eigenvalues --- 0.35865 0.35895 0.36006 0.36049 0.56750 Eigenvalues --- 0.57847 RFO step: Lambda=-5.92912026D-06 EMin= 2.50105364D-03 Quintic linear search produced a step of 0.04982. Iteration 1 RMS(Cart)= 0.00465036 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 ClnCor: largest displacement from symmetrization is 6.56D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00062 0.00123 0.00009 0.00132 2.53849 R2 2.05477 0.00040 0.00121 -0.00018 0.00103 2.05580 R3 2.85775 0.00002 0.00007 -0.00026 -0.00019 2.85756 R4 2.77297 -0.00006 -0.00038 0.00000 -0.00038 2.77259 R5 2.05441 0.00042 0.00124 -0.00011 0.00113 2.05554 R6 2.53717 0.00062 0.00123 0.00009 0.00132 2.53849 R7 2.05441 0.00042 0.00124 -0.00011 0.00113 2.05554 R8 2.05477 0.00040 0.00121 -0.00018 0.00103 2.05580 R9 2.85775 0.00002 0.00007 -0.00026 -0.00019 2.85756 R10 2.07096 0.00031 0.00109 -0.00025 0.00084 2.07180 R11 2.08426 0.00037 0.00121 0.00013 0.00134 2.08560 R12 2.91088 0.00006 0.00024 -0.00111 -0.00087 2.91001 R13 2.08426 0.00037 0.00121 0.00013 0.00134 2.08560 R14 2.07096 0.00031 0.00109 -0.00025 0.00084 2.07180 A1 2.10834 0.00000 -0.00008 0.00015 0.00006 2.10840 A2 2.10292 -0.00002 -0.00025 -0.00116 -0.00141 2.10151 A3 2.07001 0.00002 0.00030 0.00080 0.00110 2.07111 A4 2.10705 -0.00004 0.00006 -0.00022 -0.00017 2.10688 A5 2.10718 0.00001 -0.00020 0.00008 -0.00011 2.10707 A6 2.06879 0.00003 0.00013 0.00012 0.00026 2.06905 A7 2.10705 -0.00004 0.00006 -0.00022 -0.00017 2.10688 A8 2.06879 0.00003 0.00013 0.00012 0.00026 2.06905 A9 2.10718 0.00001 -0.00020 0.00008 -0.00011 2.10707 A10 2.10834 0.00000 -0.00008 0.00015 0.00006 2.10840 A11 2.10292 -0.00002 -0.00025 -0.00116 -0.00141 2.10151 A12 2.07001 0.00002 0.00030 0.00080 0.00110 2.07111 A13 1.93331 -0.00001 0.00025 0.00168 0.00193 1.93524 A14 1.89320 -0.00002 -0.00016 -0.00062 -0.00077 1.89243 A15 1.95435 0.00006 0.00010 -0.00148 -0.00139 1.95297 A16 1.84959 -0.00001 -0.00035 0.00022 -0.00013 1.84946 A17 1.91801 0.00000 0.00011 0.00085 0.00097 1.91899 A18 1.91218 -0.00002 0.00002 -0.00061 -0.00060 1.91158 A19 1.95435 0.00006 0.00010 -0.00148 -0.00139 1.95297 A20 1.89320 -0.00002 -0.00016 -0.00062 -0.00077 1.89243 A21 1.93331 -0.00001 0.00025 0.00168 0.00193 1.93524 A22 1.91218 -0.00002 0.00002 -0.00061 -0.00060 1.91158 A23 1.91801 0.00000 0.00011 0.00085 0.00097 1.91899 A24 1.84959 -0.00001 -0.00035 0.00022 -0.00013 1.84946 D1 3.10670 -0.00004 -0.00057 -0.00195 -0.00252 3.10419 D2 -0.01534 -0.00002 -0.00020 -0.00092 -0.00112 -0.01646 D3 0.03239 0.00000 0.00018 0.00163 0.00181 0.03420 D4 -3.08965 0.00002 0.00055 0.00266 0.00320 -3.08645 D5 -0.51869 -0.00001 -0.00026 -0.00652 -0.00677 -0.52546 D6 1.59363 0.00000 -0.00028 -0.00864 -0.00891 1.58472 D7 -2.66647 -0.00004 -0.00066 -0.00779 -0.00845 -2.67492 D8 2.68873 0.00003 0.00049 -0.00300 -0.00250 2.68623 D9 -1.48214 0.00003 0.00047 -0.00511 -0.00464 -1.48678 D10 0.54094 0.00000 0.00009 -0.00427 -0.00418 0.53677 D11 0.23949 -0.00003 -0.00017 0.00105 0.00087 0.24037 D12 -2.92122 -0.00004 -0.00054 0.00005 -0.00050 -2.92172 D13 -2.92122 -0.00004 -0.00054 0.00005 -0.00050 -2.92172 D14 0.20125 -0.00006 -0.00091 -0.00095 -0.00187 0.19938 D15 3.10670 -0.00004 -0.00057 -0.00195 -0.00252 3.10419 D16 0.03239 0.00000 0.00018 0.00163 0.00181 0.03420 D17 -0.01534 -0.00002 -0.00020 -0.00092 -0.00112 -0.01646 D18 -3.08965 0.00002 0.00055 0.00266 0.00320 -3.08645 D19 -2.66647 -0.00004 -0.00066 -0.00779 -0.00845 -2.67492 D20 1.59363 0.00000 -0.00028 -0.00864 -0.00891 1.58472 D21 -0.51869 -0.00001 -0.00026 -0.00652 -0.00677 -0.52546 D22 0.54094 0.00000 0.00009 -0.00427 -0.00418 0.53677 D23 -1.48214 0.00003 0.00047 -0.00511 -0.00464 -1.48678 D24 2.68873 0.00003 0.00049 -0.00300 -0.00250 2.68623 D25 0.72800 0.00004 0.00039 0.00873 0.00912 0.73712 D26 -1.37331 0.00003 0.00051 0.01088 0.01139 -1.36192 D27 2.88441 0.00006 0.00087 0.01047 0.01134 2.89575 D28 2.88441 0.00006 0.00087 0.01047 0.01134 2.89575 D29 0.78310 0.00005 0.00099 0.01262 0.01361 0.79671 D30 -1.24236 0.00008 0.00134 0.01222 0.01356 -1.22880 D31 -1.37331 0.00003 0.00051 0.01088 0.01139 -1.36192 D32 2.80856 0.00002 0.00064 0.01303 0.01366 2.82223 D33 0.78310 0.00005 0.00099 0.01262 0.01361 0.79671 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.015949 0.001800 NO RMS Displacement 0.004654 0.001200 NO Predicted change in Energy=-5.063507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037589 1.425962 0.113059 2 6 0 0.051943 0.731754 1.259595 3 6 0 -0.051943 -0.731754 1.259595 4 6 0 0.037589 -1.425962 0.113059 5 1 0 0.004558 2.513025 0.115275 6 1 0 0.183608 1.243544 2.210345 7 1 0 -0.183608 -1.243544 2.210345 8 1 0 -0.004558 -2.513025 0.115275 9 6 0 0.291722 -0.712552 -1.195786 10 1 0 -0.116343 -1.283823 -2.037877 11 1 0 1.381868 -0.664827 -1.361181 12 6 0 -0.291722 0.712552 -1.195786 13 1 0 -1.381868 0.664827 -1.361181 14 1 0 0.116343 1.283823 -2.037877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343311 0.000000 3 C 2.443458 1.467191 0.000000 4 C 2.852914 2.443458 1.343311 0.000000 5 H 1.087882 2.117697 3.441112 3.939126 0.000000 6 H 2.116794 1.087746 2.204816 3.397969 2.456209 7 H 3.397969 2.204816 1.087746 2.116794 4.305408 8 H 3.939126 3.441112 2.117697 1.087882 5.026059 9 C 2.528787 2.858743 2.479389 1.512155 3.493665 10 H 3.460587 3.868358 3.343986 2.161116 4.366548 11 H 2.925686 3.253860 2.988103 2.135368 3.765056 12 C 1.512155 2.479389 2.858743 2.528787 2.246857 13 H 2.135368 2.988103 3.253860 2.925686 2.741885 14 H 2.161116 3.343986 3.868358 3.460587 2.481833 6 7 8 9 10 6 H 0.000000 7 H 2.514051 0.000000 8 H 4.305408 2.456209 0.000000 9 C 3.929342 3.479888 2.246857 0.000000 10 H 4.952267 4.248946 2.481833 1.096351 0.000000 11 H 4.222974 3.942262 2.741885 1.103653 1.756618 12 C 3.479888 3.929342 3.493665 1.539912 2.173796 13 H 3.942262 4.222974 3.765056 2.173806 2.420064 14 H 4.248946 4.952267 4.366548 2.173796 2.578169 11 12 13 14 11 H 0.000000 12 C 2.173806 0.000000 13 H 3.066955 1.103653 0.000000 14 H 2.420064 1.096351 1.756618 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 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 -0.047074 1.425680 0.113615 2 6 0 0.047074 0.732084 1.260151 3 6 0 -0.047074 -0.732084 1.260151 4 6 0 0.047074 -1.425680 0.113615 5 1 0 -0.012160 2.513000 0.115831 6 1 0 0.175332 1.244738 2.210902 7 1 0 -0.175332 -1.244738 2.210902 8 1 0 0.012160 -2.513000 0.115831 9 6 0 0.296456 -0.710596 -1.195230 10 1 0 -0.107799 -1.284569 -2.037321 11 1 0 1.386260 -0.655619 -1.360625 12 6 0 -0.296456 0.710596 -1.195230 13 1 0 -1.386260 0.655619 -1.360625 14 1 0 0.107799 1.284569 -2.037321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546789 5.0414255 2.6740523 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5625881228 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (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 ints in memory in canonical form, NReq=17178646. SCF Done: E(RB3LYP) = -233.418910609 A.U. after 8 cycles Convg = 0.6336D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16907140. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.66D+01 6.71D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D+01 1.17D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.37D-01 1.28D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.30D-03 8.66D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.87D-06 4.12D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 6.79D-09 1.11D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.63D-12 3.82D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.03D-14 1.63D-08. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019991 0.000002364 -0.000009311 2 6 0.000001103 -0.000010956 0.000009670 3 6 -0.000001103 0.000010956 0.000009670 4 6 0.000019991 -0.000002364 -0.000009311 5 1 0.000023736 0.000006677 -0.000002451 6 1 0.000017477 0.000000650 0.000006508 7 1 -0.000017477 -0.000000650 0.000006508 8 1 -0.000023736 -0.000006677 -0.000002451 9 6 -0.000004270 0.000002278 -0.000001777 10 1 -0.000023642 -0.000005797 0.000006669 11 1 0.000000188 -0.000007085 -0.000009308 12 6 0.000004270 -0.000002278 -0.000001777 13 1 -0.000000188 0.000007085 -0.000009308 14 1 0.000023642 0.000005797 0.000006669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023736 RMS 0.000010844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019139 RMS 0.000005261 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.11D-06 DEPred=-5.06D-06 R= 8.12D-01 SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.2372D-01 1.3102D-01 Trust test= 8.12D-01 RLast= 4.37D-02 DXMaxT set to 3.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00708 0.01189 0.01707 0.01804 Eigenvalues --- 0.02550 0.02633 0.03804 0.04123 0.04530 Eigenvalues --- 0.05239 0.07526 0.08042 0.09371 0.10150 Eigenvalues --- 0.11040 0.11482 0.12461 0.12503 0.18103 Eigenvalues --- 0.18322 0.20184 0.25917 0.27275 0.28438 Eigenvalues --- 0.31794 0.31924 0.32939 0.33657 0.33938 Eigenvalues --- 0.35752 0.35784 0.35887 0.35932 0.56528 Eigenvalues --- 0.57629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.13733084D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92452 0.07548 Iteration 1 RMS(Cart)= 0.00068749 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 6.57D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53849 0.00002 -0.00010 0.00010 0.00000 2.53849 R2 2.05580 0.00001 -0.00008 0.00010 0.00002 2.05582 R3 2.85756 0.00000 0.00001 -0.00001 0.00000 2.85756 R4 2.77259 0.00000 0.00003 -0.00003 0.00000 2.77259 R5 2.05554 0.00001 -0.00009 0.00011 0.00002 2.05556 R6 2.53849 0.00002 -0.00010 0.00010 0.00000 2.53849 R7 2.05554 0.00001 -0.00009 0.00011 0.00002 2.05556 R8 2.05580 0.00001 -0.00008 0.00010 0.00002 2.05582 R9 2.85756 0.00000 0.00001 -0.00001 0.00000 2.85756 R10 2.07180 0.00000 -0.00006 0.00008 0.00002 2.07182 R11 2.08560 0.00001 -0.00010 0.00010 0.00000 2.08560 R12 2.91001 0.00000 0.00007 0.00005 0.00012 2.91013 R13 2.08560 0.00001 -0.00010 0.00010 0.00000 2.08560 R14 2.07180 0.00000 -0.00006 0.00008 0.00002 2.07182 A1 2.10840 0.00000 0.00000 -0.00002 -0.00002 2.10838 A2 2.10151 0.00000 0.00011 0.00008 0.00019 2.10169 A3 2.07111 0.00000 -0.00008 -0.00005 -0.00013 2.07098 A4 2.10688 0.00000 0.00001 0.00001 0.00002 2.10690 A5 2.10707 0.00000 0.00001 -0.00002 -0.00001 2.10706 A6 2.06905 0.00000 -0.00002 0.00001 -0.00001 2.06904 A7 2.10688 0.00000 0.00001 0.00001 0.00002 2.10690 A8 2.06905 0.00000 -0.00002 0.00001 -0.00001 2.06904 A9 2.10707 0.00000 0.00001 -0.00002 -0.00001 2.10706 A10 2.10840 0.00000 0.00000 -0.00002 -0.00002 2.10838 A11 2.10151 0.00000 0.00011 0.00008 0.00019 2.10169 A12 2.07111 0.00000 -0.00008 -0.00005 -0.00013 2.07098 A13 1.93524 0.00000 -0.00015 -0.00012 -0.00026 1.93498 A14 1.89243 0.00000 0.00006 0.00004 0.00010 1.89253 A15 1.95297 0.00000 0.00010 0.00014 0.00024 1.95321 A16 1.84946 0.00000 0.00001 -0.00004 -0.00003 1.84944 A17 1.91899 0.00000 -0.00007 -0.00005 -0.00012 1.91886 A18 1.91158 0.00000 0.00004 0.00002 0.00007 1.91165 A19 1.95297 0.00000 0.00010 0.00014 0.00024 1.95321 A20 1.89243 0.00000 0.00006 0.00004 0.00010 1.89253 A21 1.93524 0.00000 -0.00015 -0.00012 -0.00026 1.93498 A22 1.91158 0.00000 0.00004 0.00002 0.00007 1.91165 A23 1.91899 0.00000 -0.00007 -0.00005 -0.00012 1.91886 A24 1.84946 0.00000 0.00001 -0.00004 -0.00003 1.84944 D1 3.10419 0.00000 0.00019 0.00009 0.00028 3.10447 D2 -0.01646 0.00000 0.00008 0.00001 0.00010 -0.01637 D3 0.03420 0.00000 -0.00014 -0.00010 -0.00024 0.03396 D4 -3.08645 -0.00001 -0.00024 -0.00018 -0.00042 -3.08687 D5 -0.52546 0.00000 0.00051 0.00049 0.00100 -0.52446 D6 1.58472 0.00000 0.00067 0.00063 0.00130 1.58602 D7 -2.67492 0.00001 0.00064 0.00054 0.00118 -2.67374 D8 2.68623 0.00000 0.00019 0.00030 0.00049 2.68672 D9 -1.48678 0.00000 0.00035 0.00044 0.00079 -1.48599 D10 0.53677 0.00000 0.00032 0.00035 0.00067 0.53743 D11 0.24037 0.00000 -0.00007 -0.00012 -0.00019 0.24018 D12 -2.92172 0.00000 0.00004 -0.00004 -0.00001 -2.92172 D13 -2.92172 0.00000 0.00004 -0.00004 -0.00001 -2.92172 D14 0.19938 0.00001 0.00014 0.00003 0.00017 0.19955 D15 3.10419 0.00000 0.00019 0.00009 0.00028 3.10447 D16 0.03420 0.00000 -0.00014 -0.00010 -0.00024 0.03396 D17 -0.01646 0.00000 0.00008 0.00001 0.00010 -0.01637 D18 -3.08645 -0.00001 -0.00024 -0.00018 -0.00042 -3.08687 D19 -2.67492 0.00001 0.00064 0.00054 0.00118 -2.67374 D20 1.58472 0.00000 0.00067 0.00063 0.00130 1.58602 D21 -0.52546 0.00000 0.00051 0.00049 0.00100 -0.52446 D22 0.53677 0.00000 0.00032 0.00035 0.00067 0.53743 D23 -1.48678 0.00000 0.00035 0.00044 0.00079 -1.48599 D24 2.68623 0.00000 0.00019 0.00030 0.00049 2.68672 D25 0.73712 0.00000 -0.00069 -0.00066 -0.00134 0.73577 D26 -1.36192 0.00000 -0.00086 -0.00081 -0.00167 -1.36359 D27 2.89575 -0.00001 -0.00086 -0.00075 -0.00160 2.89415 D28 2.89575 -0.00001 -0.00086 -0.00075 -0.00160 2.89415 D29 0.79671 -0.00001 -0.00103 -0.00090 -0.00193 0.79479 D30 -1.22880 -0.00001 -0.00102 -0.00084 -0.00186 -1.23066 D31 -1.36192 0.00000 -0.00086 -0.00081 -0.00167 -1.36359 D32 2.82223 -0.00001 -0.00103 -0.00095 -0.00199 2.82024 D33 0.79671 -0.00001 -0.00103 -0.00090 -0.00193 0.79479 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002397 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-6.898423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038056 1.425965 0.113219 2 6 0 0.051647 0.731775 1.259753 3 6 0 -0.051647 -0.731775 1.259753 4 6 0 0.038056 -1.425965 0.113219 5 1 0 0.003918 2.513048 0.115456 6 1 0 0.183188 1.243604 2.210511 7 1 0 -0.183188 -1.243604 2.210511 8 1 0 -0.003918 -2.513048 0.115456 9 6 0 0.291468 -0.712689 -1.195839 10 1 0 -0.117611 -1.284005 -2.037422 11 1 0 1.381482 -0.665508 -1.362250 12 6 0 -0.291468 0.712689 -1.195839 13 1 0 -1.381482 0.665508 -1.362250 14 1 0 0.117611 1.284005 -2.037422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343311 0.000000 3 C 2.443474 1.467190 0.000000 4 C 2.852946 2.443474 1.343311 0.000000 5 H 1.087895 2.117693 3.441130 3.939161 0.000000 6 H 2.116799 1.087757 2.204816 3.397985 2.456192 7 H 3.397985 2.204816 1.087757 2.116799 4.305427 8 H 3.939161 3.441130 2.117693 1.087895 5.026102 9 C 2.529044 2.859007 2.479521 1.512156 3.493932 10 H 3.460567 3.868252 3.343750 2.160935 4.366607 11 H 2.926834 3.255112 2.988837 2.135439 3.766233 12 C 1.512156 2.479521 2.859007 2.529044 2.246784 13 H 2.135439 2.988837 3.255112 2.926834 2.741597 14 H 2.160935 3.343750 3.868252 3.460567 2.481603 6 7 8 9 10 6 H 0.000000 7 H 2.514048 0.000000 8 H 4.305427 2.456192 0.000000 9 C 3.929635 3.479999 2.246784 0.000000 10 H 4.952194 4.248631 2.481603 1.096362 0.000000 11 H 4.224363 3.942970 2.741597 1.103652 1.756609 12 C 3.479999 3.929635 3.493932 1.539973 2.173769 13 H 3.942970 4.224363 3.766233 2.173910 2.419468 14 H 4.248631 4.952194 4.366607 2.173769 2.578760 11 12 13 14 11 H 0.000000 12 C 2.173910 0.000000 13 H 3.066851 1.103652 0.000000 14 H 2.419468 1.096362 1.756609 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 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 -0.047037 1.425697 0.113715 2 6 0 0.047037 0.732086 1.260248 3 6 0 -0.047037 -0.732086 1.260248 4 6 0 0.047037 -1.425697 0.113715 5 1 0 -0.011911 2.513023 0.115952 6 1 0 0.175351 1.244734 2.211007 7 1 0 -0.175351 -1.244734 2.211007 8 1 0 0.011911 -2.513023 0.115952 9 6 0 0.295952 -0.710839 -1.195343 10 1 0 -0.109522 -1.284720 -2.036926 11 1 0 1.385646 -0.656793 -1.361754 12 6 0 -0.295952 0.710839 -1.195343 13 1 0 -1.385646 0.656793 -1.361754 14 1 0 0.109522 1.284720 -2.036926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0544964 5.0409881 2.6736474 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5559526732 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (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 ints in memory in canonical form, NReq=17178646. SCF Done: E(RB3LYP) = -233.418910806 A.U. after 7 cycles Convg = 0.2581D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16907140. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.66D+01 6.71D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D+01 1.17D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.37D-01 1.28D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.30D-03 8.66D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.87D-06 4.13D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 6.79D-09 1.11D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.62D-12 3.82D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.03D-14 1.62D-08. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009222 0.000000093 0.000000024 2 6 0.000004638 -0.000000097 -0.000000066 3 6 -0.000004638 0.000000097 -0.000000066 4 6 -0.000009222 -0.000000093 0.000000024 5 1 0.000016012 -0.000000075 -0.000000019 6 1 0.000007893 -0.000001193 -0.000000046 7 1 -0.000007893 0.000001193 -0.000000046 8 1 -0.000016012 0.000000075 -0.000000019 9 6 -0.000004236 -0.000002006 0.000000070 10 1 -0.000008165 0.000000841 -0.000000005 11 1 -0.000004298 -0.000008805 0.000000042 12 6 0.000004236 0.000002006 0.000000070 13 1 0.000004298 0.000008805 0.000000042 14 1 0.000008165 -0.000000841 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016012 RMS 0.000005399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000157 RMS 0.000000049 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.97D-07 DEPred=-6.90D-08 R= 2.86D+00 Trust test= 2.86D+00 RLast= 6.26D-03 DXMaxT set to 3.11D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00258 0.00707 0.01189 0.01707 0.01803 Eigenvalues --- 0.02550 0.02633 0.03805 0.04123 0.04529 Eigenvalues --- 0.05235 0.07528 0.08044 0.09375 0.10153 Eigenvalues --- 0.11041 0.11482 0.12461 0.12503 0.18102 Eigenvalues --- 0.18321 0.20187 0.25916 0.27273 0.28439 Eigenvalues --- 0.31795 0.31924 0.32941 0.33655 0.33936 Eigenvalues --- 0.35749 0.35782 0.35884 0.35929 0.56529 Eigenvalues --- 0.57628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99432 0.00555 0.00013 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53849 0.00000 0.00000 0.00000 0.00000 2.53849 R2 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 R3 2.85756 0.00000 0.00000 0.00000 0.00000 2.85756 R4 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R5 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R6 2.53849 0.00000 0.00000 0.00000 0.00000 2.53849 R7 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R8 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 R9 2.85756 0.00000 0.00000 0.00000 0.00000 2.85756 R10 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R11 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 R12 2.91013 0.00000 0.00000 0.00000 0.00000 2.91013 R13 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 R14 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 A1 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A2 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A3 2.07098 0.00000 0.00000 0.00000 0.00000 2.07098 A4 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A5 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A6 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A7 2.10690 0.00000 0.00000 0.00000 0.00000 2.10690 A8 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 A9 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A10 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A11 2.10169 0.00000 0.00000 0.00000 0.00000 2.10169 A12 2.07098 0.00000 0.00000 0.00000 0.00000 2.07098 A13 1.93498 0.00000 0.00000 0.00000 0.00000 1.93498 A14 1.89253 0.00000 0.00000 0.00000 0.00000 1.89253 A15 1.95321 0.00000 0.00000 0.00000 0.00000 1.95320 A16 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A17 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A18 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A19 1.95321 0.00000 0.00000 0.00000 0.00000 1.95320 A20 1.89253 0.00000 0.00000 0.00000 0.00000 1.89253 A21 1.93498 0.00000 0.00000 0.00000 0.00000 1.93498 A22 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A23 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A24 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 D1 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D2 -0.01637 0.00000 0.00000 0.00000 0.00000 -0.01637 D3 0.03396 0.00000 0.00000 0.00000 0.00000 0.03396 D4 -3.08687 0.00000 0.00000 0.00000 0.00000 -3.08687 D5 -0.52446 0.00000 0.00000 0.00000 -0.00001 -0.52447 D6 1.58602 0.00000 -0.00001 0.00000 -0.00001 1.58601 D7 -2.67374 0.00000 -0.00001 0.00000 -0.00001 -2.67375 D8 2.68672 0.00000 0.00000 0.00000 -0.00001 2.68671 D9 -1.48599 0.00000 0.00000 0.00000 -0.00001 -1.48600 D10 0.53743 0.00000 0.00000 0.00000 0.00000 0.53743 D11 0.24018 0.00000 0.00000 0.00000 0.00000 0.24018 D12 -2.92172 0.00000 0.00000 0.00000 0.00000 -2.92172 D13 -2.92172 0.00000 0.00000 0.00000 0.00000 -2.92172 D14 0.19955 0.00000 0.00000 0.00000 0.00000 0.19956 D15 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D16 0.03396 0.00000 0.00000 0.00000 0.00000 0.03396 D17 -0.01637 0.00000 0.00000 0.00000 0.00000 -0.01637 D18 -3.08687 0.00000 0.00000 0.00000 0.00000 -3.08687 D19 -2.67374 0.00000 -0.00001 0.00000 -0.00001 -2.67375 D20 1.58602 0.00000 -0.00001 0.00000 -0.00001 1.58601 D21 -0.52446 0.00000 0.00000 0.00000 -0.00001 -0.52447 D22 0.53743 0.00000 0.00000 0.00000 0.00000 0.53743 D23 -1.48599 0.00000 0.00000 0.00000 -0.00001 -1.48600 D24 2.68672 0.00000 0.00000 0.00000 -0.00001 2.68671 D25 0.73577 0.00000 0.00001 0.00000 0.00001 0.73578 D26 -1.36359 0.00000 0.00001 0.00000 0.00001 -1.36358 D27 2.89415 0.00000 0.00001 0.00000 0.00001 2.89416 D28 2.89415 0.00000 0.00001 0.00000 0.00001 2.89416 D29 0.79479 0.00000 0.00001 0.00000 0.00001 0.79480 D30 -1.23066 0.00000 0.00001 0.00000 0.00001 -1.23066 D31 -1.36359 0.00000 0.00001 0.00000 0.00001 -1.36358 D32 2.82024 0.00000 0.00001 0.00000 0.00001 2.82025 D33 0.79479 0.00000 0.00001 0.00000 0.00001 0.79480 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.357126D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5122 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5122 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1037 -DE/DX = 0.0 ! ! R12 R(9,12) 1.54 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.801 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4182 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6585 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7166 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7258 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.5472 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7166 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.5472 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7258 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.801 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4182 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6585 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.8661 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4338 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9105 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9649 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9429 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5294 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9105 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4338 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8661 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5294 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9429 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9649 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.873 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.9377 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.9459 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) -176.8647 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -30.0493 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 90.8724 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -153.1942 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 153.9375 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -85.1409 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 30.7926 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7614 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.4025 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -167.4025 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 11.4336 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.873 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 1.9459 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.9377 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -176.8647 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -153.1942 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 90.8724 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -30.0493 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 30.7926 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -85.1409 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.9375 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 42.1568 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.1277 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8224 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 165.8224 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.538 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.5119 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -78.1277 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.5878 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038056 1.425965 0.113219 2 6 0 0.051647 0.731775 1.259753 3 6 0 -0.051647 -0.731775 1.259753 4 6 0 0.038056 -1.425965 0.113219 5 1 0 0.003918 2.513048 0.115456 6 1 0 0.183188 1.243604 2.210511 7 1 0 -0.183188 -1.243604 2.210511 8 1 0 -0.003918 -2.513048 0.115456 9 6 0 0.291468 -0.712689 -1.195839 10 1 0 -0.117611 -1.284005 -2.037422 11 1 0 1.381482 -0.665508 -1.362250 12 6 0 -0.291468 0.712689 -1.195839 13 1 0 -1.381482 0.665508 -1.362250 14 1 0 0.117611 1.284005 -2.037422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343311 0.000000 3 C 2.443474 1.467190 0.000000 4 C 2.852946 2.443474 1.343311 0.000000 5 H 1.087895 2.117693 3.441130 3.939161 0.000000 6 H 2.116799 1.087757 2.204816 3.397985 2.456192 7 H 3.397985 2.204816 1.087757 2.116799 4.305427 8 H 3.939161 3.441130 2.117693 1.087895 5.026102 9 C 2.529044 2.859007 2.479521 1.512156 3.493932 10 H 3.460567 3.868252 3.343750 2.160935 4.366607 11 H 2.926834 3.255112 2.988837 2.135439 3.766233 12 C 1.512156 2.479521 2.859007 2.529044 2.246784 13 H 2.135439 2.988837 3.255112 2.926834 2.741597 14 H 2.160935 3.343750 3.868252 3.460567 2.481603 6 7 8 9 10 6 H 0.000000 7 H 2.514048 0.000000 8 H 4.305427 2.456192 0.000000 9 C 3.929635 3.479999 2.246784 0.000000 10 H 4.952194 4.248631 2.481603 1.096362 0.000000 11 H 4.224363 3.942970 2.741597 1.103652 1.756609 12 C 3.479999 3.929635 3.493932 1.539973 2.173769 13 H 3.942970 4.224363 3.766233 2.173910 2.419468 14 H 4.248631 4.952194 4.366607 2.173769 2.578760 11 12 13 14 11 H 0.000000 12 C 2.173910 0.000000 13 H 3.066851 1.103652 0.000000 14 H 2.419468 1.096362 1.756609 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 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 -0.047037 1.425697 0.113715 2 6 0 0.047037 0.732086 1.260248 3 6 0 -0.047037 -0.732086 1.260248 4 6 0 0.047037 -1.425697 0.113715 5 1 0 -0.011911 2.513023 0.115952 6 1 0 0.175351 1.244734 2.211007 7 1 0 -0.175351 -1.244734 2.211007 8 1 0 0.011911 -2.513023 0.115952 9 6 0 0.295952 -0.710839 -1.195343 10 1 0 -0.109522 -1.284720 -2.036926 11 1 0 1.385646 -0.656793 -1.361754 12 6 0 -0.295952 0.710839 -1.195343 13 1 0 -1.385646 0.656793 -1.361754 14 1 0 0.109522 1.284720 -2.036926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0544964 5.0409881 2.6736474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73480 -0.73435 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50039 -0.48281 -0.43745 -0.41429 Alpha occ. eigenvalues -- -0.40955 -0.38581 -0.36471 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13980 0.14119 Alpha virt. eigenvalues -- 0.15342 0.16860 0.17385 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23450 0.25639 0.26987 0.34213 0.40897 Alpha virt. eigenvalues -- 0.48247 0.48785 0.53091 0.55212 0.58240 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60875 0.63738 0.64303 Alpha virt. eigenvalues -- 0.64842 0.66195 0.72435 0.73465 0.76571 Alpha virt. eigenvalues -- 0.83401 0.85028 0.85170 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90952 0.91250 0.94333 0.95274 0.96500 Alpha virt. eigenvalues -- 1.06358 1.06654 1.08608 1.16677 1.25057 Alpha virt. eigenvalues -- 1.34569 1.38565 1.41078 1.50871 1.51736 Alpha virt. eigenvalues -- 1.57945 1.59806 1.70377 1.72749 1.85275 Alpha virt. eigenvalues -- 1.86116 1.90185 1.93379 1.94351 2.00715 Alpha virt. eigenvalues -- 2.03637 2.05508 2.18132 2.18772 2.22657 Alpha virt. eigenvalues -- 2.23832 2.32797 2.38324 2.38947 2.52020 Alpha virt. eigenvalues -- 2.53032 2.56007 2.60919 2.67920 2.69187 Alpha virt. eigenvalues -- 2.74442 2.94604 3.17506 4.09917 4.16100 Alpha virt. eigenvalues -- 4.17200 4.37321 4.38666 4.60249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934002 0.665155 -0.032213 -0.039819 0.361429 -0.050020 2 C 0.665155 4.826562 0.435955 -0.032213 -0.035836 0.361585 3 C -0.032213 0.435955 4.826562 0.665155 0.005071 -0.047882 4 C -0.039819 -0.032213 0.665155 4.934002 0.000277 0.005829 5 H 0.361429 -0.035836 0.005071 0.000277 0.600761 -0.008030 6 H -0.050020 0.361585 -0.047882 0.005829 -0.008030 0.614992 7 H 0.005829 -0.047882 0.361585 -0.050020 -0.000167 -0.005107 8 H 0.000277 0.005071 -0.035836 0.361429 0.000013 -0.000167 9 C -0.028053 -0.027388 -0.035386 0.371957 0.003779 -0.000093 10 H 0.003793 0.000777 0.003136 -0.029598 -0.000140 0.000009 11 H 0.001467 0.003803 -0.007364 -0.041265 0.000034 0.000007 12 C 0.371957 -0.035386 -0.027388 -0.028053 -0.051559 0.006482 13 H -0.041265 -0.007364 0.003803 0.001467 0.002537 -0.000178 14 H -0.029598 0.003136 0.000777 0.003793 -0.004155 -0.000148 7 8 9 10 11 12 1 C 0.005829 0.000277 -0.028053 0.003793 0.001467 0.371957 2 C -0.047882 0.005071 -0.027388 0.000777 0.003803 -0.035386 3 C 0.361585 -0.035836 -0.035386 0.003136 -0.007364 -0.027388 4 C -0.050020 0.361429 0.371957 -0.029598 -0.041265 -0.028053 5 H -0.000167 0.000013 0.003779 -0.000140 0.000034 -0.051559 6 H -0.005107 -0.000167 -0.000093 0.000009 0.000007 0.006482 7 H 0.614992 -0.008030 0.006482 -0.000148 -0.000178 -0.000093 8 H -0.008030 0.600761 -0.051559 -0.004155 0.002537 0.003779 9 C 0.006482 -0.051559 5.031235 0.364910 0.359890 0.372857 10 H -0.000148 -0.004155 0.364910 0.599556 -0.037758 -0.032879 11 H -0.000178 0.002537 0.359890 -0.037758 0.606464 -0.036874 12 C -0.000093 0.003779 0.372857 -0.032879 -0.036874 5.031235 13 H 0.000007 0.000034 -0.036874 -0.006987 0.006693 0.359890 14 H 0.000009 -0.000140 -0.032879 -0.000073 -0.006987 0.364910 13 14 1 C -0.041265 -0.029598 2 C -0.007364 0.003136 3 C 0.003803 0.000777 4 C 0.001467 0.003793 5 H 0.002537 -0.004155 6 H -0.000178 -0.000148 7 H 0.000007 0.000009 8 H 0.000034 -0.000140 9 C -0.036874 -0.032879 10 H -0.006987 -0.000073 11 H 0.006693 -0.006987 12 C 0.359890 0.364910 13 H 0.606464 -0.037758 14 H -0.037758 0.599556 Mulliken atomic charges: 1 1 C -0.122941 2 C -0.115975 3 C -0.115975 4 C -0.122941 5 H 0.125986 6 H 0.122721 7 H 0.122721 8 H 0.125986 9 C -0.298879 10 H 0.139557 11 H 0.149531 12 C -0.298879 13 H 0.149531 14 H 0.139557 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003045 2 C 0.006746 3 C 0.006746 4 C 0.003045 9 C -0.009791 12 C -0.009791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.029356 2 C 0.000992 3 C 0.000992 4 C -0.029356 5 H -0.002530 6 H 0.001354 7 H 0.001354 8 H -0.002530 9 C 0.103886 10 H -0.031003 11 H -0.043343 12 C 0.103886 13 H -0.043343 14 H -0.031003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031886 2 C 0.002346 3 C 0.002346 4 C -0.031886 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.029540 10 H 0.000000 11 H 0.000000 12 C 0.029540 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.2800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3779 Tot= 0.3779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5958 YY= -34.5313 ZZ= -34.2377 XY= 0.0827 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8076 YY= 1.2570 ZZ= 1.5506 XY= 0.0827 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8055 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7510 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1265 XYZ= 0.4661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9576 YYYY= -293.0713 ZZZZ= -305.9219 XXXY= 9.2054 XXXZ= 0.0000 YYYX= 11.3262 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6822 XXZZ= -65.9147 YYZZ= -101.4184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8296 N-N= 2.185559526732D+02 E-N=-9.769013748303D+02 KE= 2.310702729792D+02 Symmetry A KE= 1.181159016812D+02 Symmetry B KE= 1.129543712979D+02 Exact polarizability: 34.701 -1.122 69.246 0.000 0.000 69.205 Approx polarizability: 51.044 -1.802 105.358 0.000 0.000 104.994 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -23.2414 -8.4454 -0.0009 -0.0006 -0.0005 18.9057 Low frequencies --- 189.2877 300.7467 480.9986 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 -- 189.2870 300.7461 480.9985 Red. masses -- 1.7785 2.2157 2.7388 Frc consts -- 0.0375 0.1181 0.3733 IR Inten -- 0.5347 0.7504 5.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.18 0.01 0.00 0.06 -0.04 -0.09 2 6 0.09 -0.01 -0.02 -0.13 0.02 0.02 -0.03 -0.11 -0.11 3 6 -0.09 0.01 -0.02 -0.13 0.02 -0.02 -0.03 -0.11 0.11 4 6 -0.05 0.01 -0.02 0.18 0.01 0.00 0.06 -0.04 0.09 5 1 0.17 -0.01 -0.06 0.45 0.00 -0.05 0.35 -0.05 0.04 6 1 0.24 -0.02 -0.04 -0.13 -0.02 0.04 0.15 -0.04 -0.17 7 1 -0.24 0.02 -0.04 -0.13 -0.02 -0.04 0.15 -0.04 0.17 8 1 -0.17 0.01 -0.06 0.45 0.00 0.05 0.35 -0.05 -0.04 9 6 0.13 0.06 0.04 -0.04 -0.02 -0.05 -0.08 0.13 0.13 10 1 0.41 0.03 -0.07 -0.29 -0.03 0.07 0.18 0.01 0.09 11 1 0.16 0.30 0.29 -0.08 -0.09 -0.34 -0.06 0.32 0.30 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 -0.08 -0.09 0.34 -0.06 0.32 -0.30 14 1 -0.41 -0.03 -0.07 -0.29 -0.03 -0.07 0.18 0.01 -0.09 4 5 6 A A B Frequencies -- 519.5501 572.5251 675.1791 Red. masses -- 2.1647 5.3962 1.2791 Frc consts -- 0.3443 1.0421 0.3435 IR Inten -- 0.2271 0.1725 51.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.03 -0.03 0.33 0.00 0.06 0.00 -0.04 2 6 -0.17 0.01 0.00 0.03 0.03 -0.21 0.03 -0.04 -0.05 3 6 0.17 -0.01 0.00 -0.03 -0.03 -0.21 0.03 -0.04 0.05 4 6 -0.15 -0.01 -0.03 0.03 -0.33 0.00 0.06 0.00 0.04 5 1 -0.02 0.01 -0.01 -0.22 0.34 0.07 -0.45 0.01 0.10 6 1 -0.52 0.04 0.04 -0.04 -0.22 -0.06 -0.44 0.04 -0.03 7 1 0.52 -0.04 0.04 0.04 0.22 -0.06 -0.44 0.04 0.03 8 1 0.02 -0.01 -0.01 0.22 -0.34 0.07 -0.45 0.01 -0.10 9 6 -0.01 0.02 0.01 -0.03 -0.06 0.19 0.00 0.04 0.02 10 1 0.22 0.07 -0.13 -0.05 0.19 0.03 -0.16 0.00 0.13 11 1 0.04 0.07 0.31 -0.03 -0.07 0.18 -0.03 0.02 -0.19 12 6 0.01 -0.02 0.01 0.03 0.06 0.19 0.00 0.04 -0.02 13 1 -0.04 -0.07 0.31 0.03 0.07 0.18 -0.03 0.02 0.19 14 1 -0.22 -0.07 -0.13 0.05 -0.19 0.03 -0.16 0.00 -0.13 7 8 9 B A A Frequencies -- 765.7322 782.0745 858.7198 Red. masses -- 1.6599 1.4975 3.3375 Frc consts -- 0.5734 0.5396 1.4500 IR Inten -- 8.0453 0.7880 0.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.03 -0.05 -0.01 -0.02 -0.13 -0.10 2 6 0.01 0.06 0.09 0.13 -0.03 -0.01 -0.04 -0.02 -0.08 3 6 0.01 0.06 -0.09 -0.13 0.03 -0.01 0.04 0.02 -0.08 4 6 0.08 -0.04 -0.02 -0.03 0.05 -0.01 0.02 0.13 -0.10 5 1 -0.15 -0.03 -0.07 -0.62 -0.03 0.07 0.07 -0.15 -0.31 6 1 -0.23 0.04 0.13 -0.26 0.01 0.02 0.05 0.05 -0.14 7 1 -0.23 0.04 -0.13 0.26 -0.01 0.02 -0.05 -0.05 -0.14 8 1 -0.15 -0.03 0.07 0.62 0.03 0.07 -0.07 0.15 -0.31 9 6 -0.08 -0.04 -0.01 -0.03 0.01 0.00 -0.07 0.15 0.20 10 1 0.33 -0.14 -0.13 0.04 0.01 -0.03 -0.32 0.27 0.25 11 1 -0.07 0.42 0.22 -0.01 0.00 0.10 -0.10 0.03 -0.05 12 6 -0.08 -0.04 0.01 0.03 -0.01 0.00 0.07 -0.15 0.20 13 1 -0.07 0.42 -0.22 0.01 0.00 0.10 0.10 -0.03 -0.05 14 1 0.33 -0.14 0.13 -0.04 -0.01 -0.03 0.32 -0.27 0.25 10 11 12 B A B Frequencies -- 937.8724 971.0450 972.9426 Red. masses -- 2.2705 2.7673 1.3143 Frc consts -- 1.1767 1.5374 0.7330 IR Inten -- 5.4010 0.6425 2.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.08 0.00 0.09 -0.05 -0.07 -0.04 0.01 2 6 -0.02 0.04 -0.05 0.05 0.21 0.12 0.08 0.02 0.02 3 6 -0.02 0.04 0.05 -0.05 -0.21 0.12 0.08 0.02 -0.02 4 6 -0.02 -0.14 0.08 0.00 -0.09 -0.05 -0.07 -0.04 -0.01 5 1 -0.04 -0.15 -0.24 -0.11 0.11 -0.42 0.44 -0.05 -0.06 6 1 0.06 0.24 -0.18 0.02 0.39 0.04 -0.51 0.08 0.07 7 1 0.06 0.24 0.18 -0.02 -0.39 0.04 -0.51 0.08 -0.07 8 1 -0.04 -0.15 0.24 0.11 -0.11 -0.42 0.44 -0.05 0.06 9 6 0.03 0.06 -0.15 -0.04 0.08 -0.03 0.00 0.02 0.03 10 1 0.02 0.34 -0.33 -0.04 0.19 -0.11 -0.05 0.07 0.02 11 1 0.02 0.16 -0.13 -0.05 0.11 -0.05 0.00 -0.08 0.02 12 6 0.03 0.06 0.15 0.04 -0.08 -0.03 0.00 0.02 -0.03 13 1 0.02 0.16 0.13 0.05 -0.11 -0.05 0.00 -0.08 -0.02 14 1 0.02 0.34 0.33 0.04 -0.19 -0.11 -0.05 0.07 -0.02 13 14 15 A B A Frequencies -- 989.6908 1012.6327 1053.7216 Red. masses -- 1.2501 3.2538 2.0014 Frc consts -- 0.7214 1.9658 1.3093 IR Inten -- 0.0428 2.6234 1.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 -0.02 0.17 0.01 0.10 0.02 -0.01 2 6 -0.09 0.01 0.01 0.03 -0.09 -0.17 0.00 0.02 0.01 3 6 0.09 -0.01 0.01 0.03 -0.09 0.17 0.00 -0.02 0.01 4 6 -0.05 0.01 -0.02 -0.02 0.17 -0.01 -0.10 -0.02 -0.01 5 1 -0.40 0.01 0.04 0.20 0.16 -0.01 -0.15 0.03 -0.02 6 1 0.57 0.00 -0.07 -0.30 -0.06 -0.14 -0.14 0.01 0.04 7 1 -0.57 0.00 -0.07 -0.30 -0.06 0.14 0.14 -0.01 0.04 8 1 0.40 -0.01 0.04 0.20 0.16 0.01 0.15 -0.03 -0.02 9 6 -0.01 -0.02 0.00 -0.02 -0.09 -0.17 0.18 0.01 0.02 10 1 0.03 -0.03 -0.01 0.27 -0.16 -0.26 -0.29 -0.04 0.28 11 1 0.00 -0.04 0.06 0.01 0.21 0.09 0.10 -0.12 -0.47 12 6 0.01 0.02 0.00 -0.02 -0.09 0.17 -0.18 -0.01 0.02 13 1 0.00 0.04 0.06 0.01 0.21 -0.09 -0.10 0.12 -0.47 14 1 -0.03 0.03 -0.01 0.27 -0.16 0.26 0.29 0.04 0.28 16 17 18 A A B Frequencies -- 1077.6107 1182.4397 1200.9809 Red. masses -- 1.7066 1.0319 1.1381 Frc consts -- 1.1676 0.8500 0.9672 IR Inten -- 2.0762 0.0087 4.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 0.00 -0.01 0.00 -0.06 0.00 0.00 2 6 -0.01 -0.06 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.01 0.06 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 4 6 -0.03 -0.05 0.05 0.00 0.01 0.00 -0.06 0.00 0.00 5 1 -0.05 0.05 0.16 0.04 -0.02 0.42 0.07 -0.01 -0.14 6 1 0.07 -0.34 0.16 0.00 0.39 -0.22 0.06 -0.07 0.04 7 1 -0.07 0.34 0.16 0.00 -0.39 -0.22 0.06 -0.07 -0.04 8 1 0.05 -0.05 0.16 -0.04 0.02 0.42 0.07 -0.01 0.14 9 6 -0.02 0.13 -0.06 0.02 -0.02 0.01 0.05 0.00 0.01 10 1 -0.12 0.37 -0.18 -0.06 0.30 -0.16 -0.03 -0.23 0.20 11 1 -0.06 0.25 -0.21 0.01 0.01 -0.05 -0.04 0.47 -0.37 12 6 0.02 -0.13 -0.06 -0.02 0.02 0.01 0.05 0.00 -0.01 13 1 0.06 -0.25 -0.21 -0.01 -0.01 -0.05 -0.04 0.47 0.37 14 1 0.12 -0.37 -0.18 0.06 -0.30 -0.16 -0.03 -0.23 -0.20 19 20 21 B A B Frequencies -- 1213.4494 1280.4324 1369.5941 Red. masses -- 1.1001 1.2123 1.2877 Frc consts -- 0.9544 1.1710 1.4231 IR Inten -- 0.9457 5.0145 0.5279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.02 0.03 0.03 -0.01 0.01 -0.05 2 6 -0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 0.04 -0.02 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.04 0.00 0.04 0.02 4 6 -0.01 -0.03 -0.04 -0.02 -0.03 0.03 -0.01 0.01 0.05 5 1 0.08 -0.04 0.53 0.00 0.02 0.20 0.04 0.01 0.33 6 1 0.02 0.37 -0.21 -0.02 0.19 -0.13 -0.01 -0.30 0.16 7 1 0.02 0.37 0.21 0.02 -0.19 -0.13 -0.01 -0.30 -0.16 8 1 0.08 -0.04 -0.53 0.00 -0.02 0.20 0.04 0.01 -0.33 9 6 0.00 -0.02 0.00 -0.05 0.06 -0.01 0.01 -0.07 0.05 10 1 0.03 -0.12 0.05 0.04 -0.42 0.27 -0.06 0.39 -0.23 11 1 -0.01 0.07 -0.06 -0.08 0.36 -0.10 -0.03 0.19 -0.12 12 6 0.00 -0.02 0.00 0.05 -0.06 -0.01 0.01 -0.07 -0.05 13 1 -0.01 0.07 0.06 0.08 -0.36 -0.10 -0.03 0.19 0.12 14 1 0.03 -0.12 -0.05 -0.04 0.42 0.27 -0.06 0.39 0.23 22 23 24 A B A Frequencies -- 1378.9802 1418.3814 1456.0783 Red. masses -- 1.5624 1.5834 1.6807 Frc consts -- 1.7505 1.8769 2.0995 IR Inten -- 2.7600 1.4572 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.02 0.04 0.09 -0.02 -0.04 -0.10 2 6 0.00 0.01 -0.02 -0.01 -0.06 0.01 0.01 0.14 0.01 3 6 0.00 -0.01 -0.02 -0.01 -0.06 -0.01 -0.01 -0.14 0.01 4 6 0.01 -0.03 0.03 0.02 0.04 -0.09 0.02 0.04 -0.10 5 1 0.02 0.02 0.13 -0.04 0.05 -0.30 0.07 -0.04 0.49 6 1 0.02 0.08 -0.06 0.00 0.38 -0.22 0.00 -0.35 0.28 7 1 -0.02 -0.08 -0.06 0.00 0.38 0.22 0.00 0.35 0.28 8 1 -0.02 -0.02 0.13 -0.04 0.05 0.30 -0.07 0.04 0.49 9 6 0.01 0.14 -0.05 0.00 -0.06 0.10 0.00 0.00 0.01 10 1 0.00 -0.10 0.12 -0.06 0.35 -0.16 -0.06 -0.05 0.08 11 1 0.09 -0.59 0.26 -0.04 0.13 -0.11 0.00 0.01 0.10 12 6 -0.01 -0.14 -0.05 0.00 -0.06 -0.10 0.00 0.00 0.01 13 1 -0.09 0.59 0.26 -0.04 0.13 0.11 0.00 -0.01 0.10 14 1 0.00 0.10 0.12 -0.06 0.35 0.16 0.06 0.05 0.08 25 26 27 B A A Frequencies -- 1499.2367 1510.7765 1659.8335 Red. masses -- 1.0807 1.1066 7.0644 Frc consts -- 1.4312 1.4881 11.4672 IR Inten -- 1.7259 2.1658 1.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.16 0.33 2 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.28 -0.25 3 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.28 -0.25 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.16 0.33 5 1 0.00 0.00 -0.01 0.01 0.00 0.06 -0.06 -0.19 -0.24 6 1 0.00 -0.03 0.01 0.00 -0.02 0.02 -0.03 -0.17 -0.04 7 1 0.00 -0.03 -0.01 0.00 0.02 0.02 0.03 0.17 -0.04 8 1 0.00 0.00 0.01 -0.01 0.00 0.06 0.06 0.19 -0.24 9 6 -0.03 0.03 0.04 -0.03 0.02 0.05 0.02 -0.03 -0.03 10 1 0.47 -0.07 -0.16 0.48 -0.06 -0.15 0.06 0.20 -0.21 11 1 -0.07 -0.25 -0.42 -0.08 -0.22 -0.43 -0.01 0.02 -0.10 12 6 -0.03 0.03 -0.04 0.03 -0.02 0.05 -0.02 0.03 -0.03 13 1 -0.07 -0.25 0.42 0.08 0.22 -0.43 0.01 -0.02 -0.10 14 1 0.47 -0.07 0.16 -0.48 0.06 -0.15 -0.06 -0.20 -0.21 28 29 30 B A B Frequencies -- 1724.8074 2980.5568 2991.6913 Red. masses -- 5.3648 1.0749 1.0699 Frc consts -- 9.4034 5.6261 5.6421 IR Inten -- 0.5263 14.8796 63.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.16 -0.25 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.03 -0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.16 0.25 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 0.00 0.02 10 1 -0.11 -0.04 0.12 -0.04 -0.03 -0.04 -0.08 -0.09 -0.13 11 1 0.01 0.01 0.08 0.69 0.04 -0.10 0.68 0.04 -0.09 12 6 0.00 0.01 -0.04 0.05 0.00 0.01 -0.05 0.00 -0.02 13 1 0.01 0.01 -0.08 -0.69 -0.04 -0.10 0.68 0.04 0.09 14 1 -0.11 -0.04 -0.12 0.04 0.03 -0.04 -0.08 -0.09 0.13 31 32 33 B A B Frequencies -- 3076.2612 3076.5428 3166.9669 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0899 6.0561 6.4037 IR Inten -- 25.3801 41.9909 0.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.04 0.00 0.00 0.04 0.00 -0.01 -0.43 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 0.49 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 -0.49 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.43 0.00 9 6 0.03 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.26 -0.36 -0.52 0.27 0.37 0.54 -0.01 -0.01 -0.02 11 1 -0.16 0.00 0.03 0.05 0.00 -0.02 0.00 0.00 0.00 12 6 0.03 0.03 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 13 1 -0.16 0.00 -0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 14 1 -0.26 -0.36 0.52 -0.27 -0.37 0.54 -0.01 -0.01 0.02 34 35 36 A B A Frequencies -- 3174.0135 3188.5384 3197.8968 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4453 6.5678 6.6195 IR Inten -- 7.3330 58.3123 23.5431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.05 3 6 0.00 -0.02 0.03 0.00 -0.01 0.04 0.01 0.02 -0.05 4 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 1 0.02 0.57 0.00 0.02 0.56 0.00 0.01 0.40 0.00 6 1 -0.05 -0.19 -0.35 0.05 0.20 0.38 0.07 0.27 0.50 7 1 0.05 0.19 -0.35 0.05 0.20 -0.38 -0.07 -0.27 0.50 8 1 -0.02 -0.57 0.00 0.02 0.56 0.00 -0.01 -0.40 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 357.05658 358.01338 675.01092 X 0.00000 -0.07914 0.99686 Y 0.00000 0.99686 0.07914 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24258 0.24193 0.12831 Rotational constants (GHZ): 5.05450 5.04099 2.67365 Zero-point vibrational energy 322440.2 (Joules/Mol) 77.06505 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.34 432.71 692.05 747.52 823.73 (Kelvin) 971.43 1101.72 1125.23 1235.50 1349.39 1397.12 1399.85 1423.94 1456.95 1516.07 1550.44 1701.26 1727.94 1745.88 1842.25 1970.54 1984.04 2040.73 2094.97 2157.06 2173.67 2388.13 2481.61 4288.35 4304.37 4426.05 4426.45 4556.55 4566.69 4587.59 4601.05 Zero-point correction= 0.122811 (Hartree/Particle) Thermal correction to Energy= 0.127989 Thermal correction to Enthalpy= 0.128933 Thermal correction to Gibbs Free Energy= 0.095208 Sum of electronic and zero-point Energies= -233.296100 Sum of electronic and thermal Energies= -233.290922 Sum of electronic and thermal Enthalpies= -233.289978 Sum of electronic and thermal Free Energies= -233.323703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.314 19.963 70.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.537 14.001 7.344 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.413 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.161305D-43 -43.792352 -100.835616 Total V=0 0.497341D+13 12.696654 29.235127 Vib (Bot) 0.108958D-55 -55.962741 -128.858974 Vib (Bot) 1 0.105761D+01 0.024326 0.056013 Vib (Bot) 2 0.632084D+00 -0.199225 -0.458733 Vib (Bot) 3 0.347409D+00 -0.459159 -1.057252 Vib (Bot) 4 0.310808D+00 -0.507508 -1.168579 Vib (Bot) 5 0.268148D+00 -0.571626 -1.316217 Vib (V=0) 0.335942D+01 0.526265 1.211769 Vib (V=0) 1 0.166985D+01 0.222677 0.512732 Vib (V=0) 2 0.130593D+01 0.115921 0.266919 Vib (V=0) 3 0.110885D+01 0.044871 0.103320 Vib (V=0) 4 0.108873D+01 0.036920 0.085011 Vib (V=0) 5 0.106737D+01 0.028313 0.065193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525763D+05 4.720790 10.870021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009222 0.000000093 0.000000024 2 6 0.000004638 -0.000000097 -0.000000066 3 6 -0.000004638 0.000000097 -0.000000066 4 6 -0.000009222 -0.000000093 0.000000024 5 1 0.000016012 -0.000000075 -0.000000019 6 1 0.000007893 -0.000001193 -0.000000046 7 1 -0.000007893 0.000001193 -0.000000046 8 1 -0.000016012 0.000000075 -0.000000019 9 6 -0.000004236 -0.000002006 0.000000070 10 1 -0.000008165 0.000000841 -0.000000005 11 1 -0.000004298 -0.000008805 0.000000042 12 6 0.000004236 0.000002006 0.000000070 13 1 0.000004298 0.000008805 0.000000042 14 1 0.000008165 -0.000000841 -0.000000005 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:33:09 2013.