Entering Link 1 = C:\G09W\l1.exe PID= 3016. 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 %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\TS_Optimisation\Product_Opt_631G.chk ---------------------------- # 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; ----------- Product_Opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2636 -0.57856 0.77711 C 1.5519 0.10155 0.24594 C 1.24166 1.50989 -0.2918 C 0.51202 2.28465 0.80955 C -0.88159 1.656 0.98702 C -0.76716 0.12895 1.23082 H 2.16296 1.99197 -0.54422 H 2.2388 0.19335 1.0612 H 1.99093 -0.48865 -0.53112 H 0.21172 -1.64724 0.78879 H 1.07867 2.22712 1.71535 H 0.39309 3.31123 0.53225 H -1.38406 2.12691 1.80597 H -1.43923 1.80724 0.08643 H -1.54767 -0.36747 1.76867 H 0.61888 1.46189 -1.16056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.33 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5391 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5315 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5391 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5506 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8325 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.8221 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.3407 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.705 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.0587 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.3488 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 108.4878 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.493 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 109.7095 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.919 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 108.7311 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 111.0969 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.6053 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 109.224 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 109.2587 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.919 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 109.224 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 110.6053 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 111.0969 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 108.7311 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 109.2587 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.705 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 109.493 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 108.4878 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 110.3488 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 108.0587 calculate D2E/DX2 analytically ! ! A27 A(13,5,14) 109.7095 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.8325 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 119.3407 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.8221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.6525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 92.0198 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -148.0289 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 154.1453 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -87.1823 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 32.769 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 13.2219 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -167.58 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -167.58 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,15) 11.6181 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 53.5288 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 173.5421 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.1847 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -64.8831 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 55.1303 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 175.4035 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 175.4087 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -64.5779 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) 55.6952 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -68.8817 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 52.0084 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 172.2929 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 172.2929 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,11) -66.8169 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) 53.4676 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) 52.0084 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,11) 172.8986 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,12) -66.8169 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 53.5288 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) 175.4087 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,14) -64.8831 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -66.1847 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,13) 55.6952 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,14) 175.4035 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,6) 173.5421 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,13) -64.5779 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 55.1303 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -26.6525 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,15) 154.1453 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) -148.0289 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) 32.769 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 92.0198 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -87.1823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263602 -0.578563 0.777112 2 6 0 1.551902 0.101548 0.245944 3 6 0 1.241664 1.509892 -0.291805 4 6 0 0.512015 2.284654 0.809547 5 6 0 -0.881595 1.655997 0.987022 6 6 0 -0.767162 0.128949 1.230820 7 1 0 2.162960 1.991971 -0.544219 8 1 0 2.238800 0.193347 1.061201 9 1 0 1.990927 -0.488650 -0.531118 10 1 0 0.211718 -1.647240 0.788795 11 1 0 1.078675 2.227124 1.715355 12 1 0 0.393092 3.311233 0.532249 13 1 0 -1.384060 2.126909 1.805966 14 1 0 -1.439233 1.807237 0.086430 15 1 0 -1.547668 -0.367469 1.768667 16 1 0 0.618877 1.461889 -1.160558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550615 0.000000 3 C 2.541817 1.539109 0.000000 4 C 2.874156 2.482935 1.531541 0.000000 5 C 2.519681 2.981177 2.482935 1.539109 0.000000 6 C 1.330000 2.519681 2.874156 2.541817 1.550615 7 H 3.458485 2.138095 1.070000 2.154986 3.424455 8 H 2.139616 1.070000 2.134994 2.723726 3.446986 9 H 2.168686 1.070000 2.147752 3.416984 3.893024 10 H 1.070000 2.269149 3.492273 3.943400 3.485111 11 H 3.068635 2.627012 2.137680 1.070000 2.167789 12 H 3.899645 3.424455 2.154986 1.070000 2.138095 13 H 3.330602 3.893024 3.416984 2.147752 1.070000 14 H 3.011433 3.446986 2.723726 2.134994 1.070000 15 H 2.075679 3.485111 3.943400 3.492273 2.269149 16 H 2.836235 2.167789 1.070000 2.137680 2.627012 6 7 8 9 10 6 C 0.000000 7 H 3.899645 0.000000 8 H 3.011433 2.412089 0.000000 9 H 3.330602 2.486614 1.749868 0.000000 10 H 2.075679 4.339139 2.751550 2.500017 0.000000 11 H 2.836235 2.517269 2.431062 3.640642 4.076865 12 H 3.458485 2.455944 3.661644 4.257103 4.968417 13 H 2.168686 4.257103 4.173543 4.867612 4.222008 14 H 2.139616 3.661644 4.133128 4.173543 3.892604 15 H 1.070000 4.968417 3.892604 4.222008 2.386086 16 H 3.068635 1.745008 3.028128 2.466438 3.692213 11 12 13 14 15 11 H 0.000000 12 H 1.745008 0.000000 13 H 2.466438 2.486614 0.000000 14 H 3.028128 2.412089 1.749868 0.000000 15 H 3.692213 4.339139 2.500017 2.751550 0.000000 16 H 3.011291 2.517269 3.640642 2.431062 4.076865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.063402 0.661971 1.329454 2 6 0 -0.292353 1.461637 0.020821 3 6 0 0.292353 0.707767 -1.186926 4 6 0 -0.292353 -0.707767 -1.186926 5 6 0 0.292353 -1.461637 0.020821 6 6 0 0.063402 -0.661971 1.329454 7 1 0 0.019701 1.227814 -2.081416 8 1 0 -1.347364 1.566939 -0.123278 9 1 0 0.160478 2.428509 0.091546 10 1 0 -0.019413 1.192885 2.257407 11 1 0 -1.358872 -0.648410 -1.124355 12 1 0 -0.019701 -1.227814 -2.081416 13 1 0 -0.160478 -2.428509 0.091546 14 1 0 1.347364 -1.566939 -0.123278 15 1 0 0.019413 -1.192885 2.257407 16 1 0 1.358872 0.648410 -1.124355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6497434 4.6349244 2.5793204 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3150029317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757575. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.635227978 A.U. after 11 cycles Convg = 0.7318D-08 -V/T = 2.0089 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463269. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.73D+01 4.86D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.33D+01 1.44D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.08D-01 7.24D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.71D-03 5.74D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.50D-06 3.18D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.13D-09 8.65D-06. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.33D-12 3.57D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 5.33D-15 1.17D-08. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 57.26 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) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17420 -10.17420 -10.17236 -10.17146 -10.16836 Alpha occ. eigenvalues -- -10.16814 -0.82284 -0.73414 -0.72999 -0.61391 Alpha occ. eigenvalues -- -0.59099 -0.51779 -0.48536 -0.44045 -0.42579 Alpha occ. eigenvalues -- -0.39986 -0.38634 -0.37546 -0.36219 -0.33531 Alpha occ. eigenvalues -- -0.30559 -0.29789 -0.23171 Alpha virt. eigenvalues -- 0.02847 0.10640 0.13557 0.14451 0.15006 Alpha virt. eigenvalues -- 0.16966 0.17162 0.18784 0.19349 0.19741 Alpha virt. eigenvalues -- 0.20523 0.23109 0.23946 0.26815 0.27293 Alpha virt. eigenvalues -- 0.32204 0.41786 0.50469 0.54032 0.55171 Alpha virt. eigenvalues -- 0.55697 0.56559 0.59088 0.61831 0.62638 Alpha virt. eigenvalues -- 0.64979 0.67031 0.67611 0.72104 0.73053 Alpha virt. eigenvalues -- 0.79643 0.81950 0.84919 0.87476 0.88543 Alpha virt. eigenvalues -- 0.88986 0.91703 0.91930 0.94140 0.96073 Alpha virt. eigenvalues -- 0.97004 0.98896 0.99580 1.08300 1.10369 Alpha virt. eigenvalues -- 1.12392 1.18605 1.26906 1.44212 1.45417 Alpha virt. eigenvalues -- 1.46273 1.57989 1.62069 1.64301 1.70430 Alpha virt. eigenvalues -- 1.73432 1.83775 1.87566 1.89071 1.93341 Alpha virt. eigenvalues -- 1.94126 1.97921 2.00487 2.05678 2.10702 Alpha virt. eigenvalues -- 2.12479 2.18073 2.21674 2.30801 2.37955 Alpha virt. eigenvalues -- 2.39875 2.39958 2.42348 2.42740 2.54111 Alpha virt. eigenvalues -- 2.58270 2.60295 2.68490 2.72059 2.85988 Alpha virt. eigenvalues -- 2.96618 4.12839 4.21683 4.22116 4.43922 Alpha virt. eigenvalues -- 4.49824 4.56922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875221 0.374404 -0.033916 -0.016859 -0.036002 0.702819 2 C 0.374404 5.017011 0.383700 -0.042320 -0.026654 -0.036002 3 C -0.033916 0.383700 4.988730 0.381376 -0.042320 -0.016859 4 C -0.016859 -0.042320 0.381376 4.988730 0.383700 -0.033916 5 C -0.036002 -0.026654 -0.042320 0.383700 5.017011 0.374404 6 C 0.702819 -0.036002 -0.016859 -0.033916 0.374404 4.875221 7 H 0.004548 -0.035374 0.369729 -0.035704 0.005153 0.000435 8 H -0.035318 0.373925 -0.034618 -0.007858 0.001029 -0.006601 9 H -0.030533 0.366778 -0.036148 0.005840 0.000238 0.003605 10 H 0.362651 -0.050948 0.004044 -0.000087 0.006392 -0.043254 11 H -0.000642 -0.005639 -0.044234 0.383139 -0.038312 -0.002211 12 H 0.000435 0.005153 -0.035704 0.369729 -0.035374 0.004548 13 H 0.003605 0.000238 0.005840 -0.036148 0.366778 -0.030533 14 H -0.006601 0.001029 -0.007858 -0.034618 0.373925 -0.035318 15 H -0.043254 0.006392 -0.000087 0.004044 -0.050948 0.362651 16 H -0.002211 -0.038312 0.383139 -0.044234 -0.005639 -0.000642 7 8 9 10 11 12 1 C 0.004548 -0.035318 -0.030533 0.362651 -0.000642 0.000435 2 C -0.035374 0.373925 0.366778 -0.050948 -0.005639 0.005153 3 C 0.369729 -0.034618 -0.036148 0.004044 -0.044234 -0.035704 4 C -0.035704 -0.007858 0.005840 -0.000087 0.383139 0.369729 5 C 0.005153 0.001029 0.000238 0.006392 -0.038312 -0.035374 6 C 0.000435 -0.006601 0.003605 -0.043254 -0.002211 0.004548 7 H 0.612456 -0.004074 -0.002523 -0.000157 -0.002428 -0.004920 8 H -0.004074 0.586852 -0.036980 0.001757 0.004961 -0.000090 9 H -0.002523 -0.036980 0.600514 -0.003092 0.000208 -0.000188 10 H -0.000157 0.001757 -0.003092 0.613479 -0.000067 0.000014 11 H -0.002428 0.004961 0.000208 -0.000067 0.594643 -0.036706 12 H -0.004920 -0.000090 -0.000188 0.000014 -0.036706 0.612456 13 H -0.000188 0.000068 0.000003 -0.000170 -0.004021 -0.002523 14 H -0.000090 -0.000076 0.000068 -0.000212 0.005763 -0.004074 15 H 0.000014 -0.000212 -0.000170 -0.009863 0.000060 -0.000157 16 H -0.036706 0.005763 -0.004021 0.000060 0.006097 -0.002428 13 14 15 16 1 C 0.003605 -0.006601 -0.043254 -0.002211 2 C 0.000238 0.001029 0.006392 -0.038312 3 C 0.005840 -0.007858 -0.000087 0.383139 4 C -0.036148 -0.034618 0.004044 -0.044234 5 C 0.366778 0.373925 -0.050948 -0.005639 6 C -0.030533 -0.035318 0.362651 -0.000642 7 H -0.000188 -0.000090 0.000014 -0.036706 8 H 0.000068 -0.000076 -0.000212 0.005763 9 H 0.000003 0.000068 -0.000170 -0.004021 10 H -0.000170 -0.000212 -0.009863 0.000060 11 H -0.004021 0.005763 0.000060 0.006097 12 H -0.002523 -0.004074 -0.000157 -0.002428 13 H 0.600514 -0.036980 -0.003092 0.000208 14 H -0.036980 0.586852 0.001757 0.004961 15 H -0.003092 0.001757 0.613479 -0.000067 16 H 0.000208 0.004961 -0.000067 0.594643 Mulliken atomic charges: 1 1 C -0.118347 2 C -0.293382 3 C -0.264815 4 C -0.264815 5 C -0.293382 6 C -0.118347 7 H 0.129829 8 H 0.151471 9 H 0.136401 10 H 0.119454 11 H 0.139389 12 H 0.129829 13 H 0.136401 14 H 0.151471 15 H 0.119454 16 H 0.139389 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001107 2 C -0.005510 3 C 0.004403 4 C 0.004403 5 C -0.005510 6 C 0.001107 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.014604 2 C 0.111966 3 C 0.093921 4 C 0.093921 5 C 0.111966 6 C -0.014604 7 H -0.052094 8 H -0.041981 9 H -0.044592 10 H -0.014735 11 H -0.037880 12 H -0.052094 13 H -0.044592 14 H -0.041981 15 H -0.014735 16 H -0.037880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029339 2 C 0.025392 3 C 0.003947 4 C 0.003947 5 C 0.025392 6 C -0.029339 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 545.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2579 Tot= 0.2579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3961 YY= -36.9372 ZZ= -37.5868 XY= -0.2192 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7561 YY= 0.7029 ZZ= 0.0532 XY= -0.2192 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4180 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5563 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2835 XYZ= 0.6331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.1307 YYYY= -329.4371 ZZZZ= -319.3908 XXXY= 10.3193 XXXZ= 0.0000 YYYX= 14.9878 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.4007 XXZZ= -73.0011 YYZZ= -106.8145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3325 N-N= 2.373150029317D+02 E-N=-1.017129436527D+03 KE= 2.325631731475D+02 Symmetry A KE= 1.177697750262D+02 Symmetry B KE= 1.147933981213D+02 Exact polarizability: 43.869 -2.551 68.003 0.000 0.000 59.921 Approx polarizability: 64.970 -4.341 99.462 0.000 0.000 77.128 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 0.018749833 0.017764783 -0.005567081 2 6 -0.041607889 0.000394360 -0.010018425 3 6 0.003627511 -0.008213017 0.028465891 4 6 -0.015941603 -0.014940480 -0.020336342 5 6 0.027827436 -0.026304973 0.019116041 6 6 0.003710626 0.024466358 -0.009260923 7 1 0.015214007 0.009485014 -0.007424266 8 1 0.015360378 -0.002126983 0.012573671 9 1 0.010341264 -0.012226638 -0.010347335 10 1 0.005284752 -0.014035142 0.006822587 11 1 0.008039110 0.001313197 0.016752339 12 1 0.000053871 0.019222320 -0.002655322 13 1 -0.012681430 0.007826556 0.011892272 14 1 -0.014129192 0.004441915 -0.013386479 15 1 -0.015587740 -0.005336988 -0.000020733 16 1 -0.008260935 -0.001730281 -0.016605894 ------------------------------------------------------------------- Cartesian Forces: Max 0.041607889 RMS 0.014688238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019264000 RMS 0.006886265 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00332 0.00635 0.00949 0.01355 0.01736 Eigenvalues --- 0.03225 0.03333 0.04143 0.04288 0.04363 Eigenvalues --- 0.04559 0.05079 0.05714 0.06591 0.06778 Eigenvalues --- 0.07252 0.07570 0.07787 0.08476 0.10008 Eigenvalues --- 0.10279 0.11655 0.12151 0.17282 0.19060 Eigenvalues --- 0.21298 0.23044 0.23691 0.26592 0.27960 Eigenvalues --- 0.28341 0.38634 0.38724 0.38736 0.38885 Eigenvalues --- 0.39252 0.39303 0.39393 0.39497 0.39531 Eigenvalues --- 0.39615 0.61498 RFO step: Lambda=-1.72228054D-02 EMin= 3.31685278D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03920786 RMS(Int)= 0.00130627 Iteration 2 RMS(Cart)= 0.00111867 RMS(Int)= 0.00037338 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00037338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037338 ClnCor: largest displacement from symmetrization is 3.26D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93024 -0.01477 0.00000 -0.06965 -0.06969 2.86055 R2 2.51334 0.01142 0.00000 0.01408 0.01406 2.52739 R3 2.02201 0.01384 0.00000 0.03342 0.03342 2.05543 R4 2.90849 0.00145 0.00000 -0.00228 -0.00213 2.90637 R5 2.02201 0.01926 0.00000 0.05197 0.05197 2.07398 R6 2.02201 0.01850 0.00000 0.04632 0.04632 2.06832 R7 2.89419 0.00755 0.00000 0.01321 0.01301 2.90720 R8 2.02201 0.01913 0.00000 0.04539 0.04539 2.06739 R9 2.02201 0.01837 0.00000 0.04716 0.04716 2.06917 R10 2.90849 0.00145 0.00000 -0.00228 -0.00213 2.90637 R11 2.02201 0.01837 0.00000 0.04716 0.04716 2.06917 R12 2.02201 0.01913 0.00000 0.04539 0.04539 2.06739 R13 2.93024 -0.01477 0.00000 -0.06965 -0.06969 2.86055 R14 2.02201 0.01850 0.00000 0.04632 0.04632 2.06832 R15 2.02201 0.01926 0.00000 0.05197 0.05197 2.07398 R16 2.02201 0.01384 0.00000 0.03342 0.03342 2.05543 A1 2.12638 0.00246 0.00000 0.01982 0.01890 2.14528 A2 2.07384 -0.00413 0.00000 -0.02336 -0.02291 2.05093 A3 2.08289 0.00166 0.00000 0.00341 0.00383 2.08672 A4 1.93217 -0.00077 0.00000 0.00878 0.00749 1.93966 A5 1.88598 -0.00095 0.00000 0.00097 0.00111 1.88710 A6 1.92595 0.00055 0.00000 0.01046 0.01031 1.93626 A7 1.89347 0.00004 0.00000 0.00159 0.00218 1.89565 A8 1.91101 0.00407 0.00000 0.02960 0.02931 1.94033 A9 1.91479 -0.00307 0.00000 -0.05289 -0.05287 1.86192 A10 1.88354 0.00076 0.00000 0.01870 0.01796 1.90150 A11 1.89772 0.00137 0.00000 0.02401 0.02374 1.92146 A12 1.93901 -0.00194 0.00000 -0.02390 -0.02375 1.91526 A13 1.93043 0.00109 0.00000 0.01168 0.01125 1.94167 A14 1.90632 0.00009 0.00000 -0.00317 -0.00301 1.90331 A15 1.90692 -0.00134 0.00000 -0.02660 -0.02647 1.88045 A16 1.88354 0.00076 0.00000 0.01870 0.01796 1.90150 A17 1.90632 0.00009 0.00000 -0.00317 -0.00301 1.90331 A18 1.93043 0.00109 0.00000 0.01168 0.01125 1.94167 A19 1.93901 -0.00194 0.00000 -0.02390 -0.02375 1.91526 A20 1.89772 0.00137 0.00000 0.02401 0.02374 1.92146 A21 1.90692 -0.00134 0.00000 -0.02660 -0.02647 1.88045 A22 1.93217 -0.00077 0.00000 0.00878 0.00749 1.93966 A23 1.91101 0.00407 0.00000 0.02960 0.02931 1.94033 A24 1.89347 0.00004 0.00000 0.00159 0.00218 1.89565 A25 1.92595 0.00055 0.00000 0.01046 0.01031 1.93626 A26 1.88598 -0.00095 0.00000 0.00097 0.00111 1.88710 A27 1.91479 -0.00307 0.00000 -0.05289 -0.05287 1.86192 A28 2.12638 0.00246 0.00000 0.01982 0.01890 2.14528 A29 2.08289 0.00166 0.00000 0.00341 0.00383 2.08672 A30 2.07384 -0.00413 0.00000 -0.02336 -0.02291 2.05093 D1 -0.46517 0.00344 0.00000 0.08235 0.08204 -0.38314 D2 1.60605 0.00247 0.00000 0.08995 0.08976 1.69581 D3 -2.58359 -0.00154 0.00000 0.03225 0.03222 -2.55137 D4 2.69034 0.00407 0.00000 0.09295 0.09246 2.78280 D5 -1.52162 0.00310 0.00000 0.10055 0.10018 -1.42144 D6 0.57193 -0.00091 0.00000 0.04285 0.04264 0.61456 D7 0.23077 -0.00334 0.00000 -0.09393 -0.09451 0.13625 D8 -2.92482 -0.00401 0.00000 -0.10479 -0.10534 -3.03016 D9 -2.92482 -0.00401 0.00000 -0.10479 -0.10534 -3.03016 D10 0.20277 -0.00469 0.00000 -0.11565 -0.11616 0.08661 D11 0.93425 -0.00360 0.00000 -0.06111 -0.06163 0.87262 D12 3.02888 -0.00107 0.00000 -0.02262 -0.02261 3.00628 D13 -1.15514 -0.00304 0.00000 -0.05481 -0.05492 -1.21006 D14 -1.13242 -0.00202 0.00000 -0.06839 -0.06877 -1.20119 D15 0.96220 0.00051 0.00000 -0.02990 -0.02974 0.93246 D16 3.06137 -0.00146 0.00000 -0.06210 -0.06206 2.99931 D17 3.06146 -0.00071 0.00000 -0.02259 -0.02291 3.03855 D18 -1.12710 0.00182 0.00000 0.01590 0.01612 -1.11098 D19 0.97207 -0.00015 0.00000 -0.01630 -0.01620 0.95586 D20 -1.20221 0.00327 0.00000 0.05569 0.05613 -1.14609 D21 0.90772 0.00143 0.00000 0.03612 0.03630 0.94402 D22 3.00708 0.00052 0.00000 0.00848 0.00862 3.01570 D23 3.00708 0.00052 0.00000 0.00848 0.00862 3.01570 D24 -1.16617 -0.00132 0.00000 -0.01109 -0.01121 -1.17738 D25 0.93319 -0.00223 0.00000 -0.03874 -0.03889 0.89430 D26 0.90772 0.00143 0.00000 0.03612 0.03630 0.94402 D27 3.01765 -0.00040 0.00000 0.01655 0.01648 3.03413 D28 -1.16617 -0.00132 0.00000 -0.01109 -0.01121 -1.17738 D29 0.93425 -0.00360 0.00000 -0.06111 -0.06163 0.87262 D30 3.06146 -0.00071 0.00000 -0.02259 -0.02291 3.03855 D31 -1.13242 -0.00202 0.00000 -0.06839 -0.06877 -1.20119 D32 -1.15514 -0.00304 0.00000 -0.05481 -0.05492 -1.21006 D33 0.97207 -0.00015 0.00000 -0.01630 -0.01620 0.95586 D34 3.06137 -0.00146 0.00000 -0.06210 -0.06206 2.99931 D35 3.02888 -0.00107 0.00000 -0.02262 -0.02261 3.00628 D36 -1.12710 0.00182 0.00000 0.01590 0.01612 -1.11098 D37 0.96220 0.00051 0.00000 -0.02990 -0.02974 0.93246 D38 -0.46517 0.00344 0.00000 0.08235 0.08204 -0.38314 D39 2.69034 0.00407 0.00000 0.09295 0.09246 2.78280 D40 -2.58359 -0.00154 0.00000 0.03225 0.03222 -2.55137 D41 0.57193 -0.00091 0.00000 0.04285 0.04264 0.61456 D42 1.60605 0.00247 0.00000 0.08995 0.08976 1.69581 D43 -1.52162 0.00310 0.00000 0.10055 0.10018 -1.42144 Item Value Threshold Converged? Maximum Force 0.019264 0.000450 NO RMS Force 0.006886 0.000300 NO Maximum Displacement 0.145537 0.001800 NO RMS Displacement 0.039353 0.001200 NO Predicted change in Energy=-1.037936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286951 -0.556770 0.786161 2 6 0 1.540279 0.084882 0.230415 3 6 0 1.254244 1.505442 -0.284932 4 6 0 0.499304 2.288859 0.802760 5 6 0 -0.883130 1.647921 1.011237 6 6 0 -0.767036 0.151296 1.206274 7 1 0 2.190522 2.003109 -0.554350 8 1 0 2.279090 0.147937 1.039546 9 1 0 1.984285 -0.537768 -0.552603 10 1 0 0.268614 -1.641755 0.860539 11 1 0 1.071013 2.246436 1.735647 12 1 0 0.387735 3.341845 0.527721 13 1 0 -1.411540 2.111870 1.849978 14 1 0 -1.491913 1.829350 0.116264 15 1 0 -1.596580 -0.357942 1.691652 16 1 0 0.632675 1.454115 -1.184901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513738 0.000000 3 C 2.517065 1.537982 0.000000 4 C 2.853590 2.503742 1.538425 0.000000 5 C 2.506075 2.987589 2.503742 1.537982 0.000000 6 C 1.337438 2.506075 2.853590 2.517065 1.513738 7 H 3.460280 2.172157 1.094017 2.187149 3.467644 8 H 2.128246 1.097501 2.155776 2.794146 3.500056 9 H 2.161849 1.094510 2.186164 3.468717 3.930000 10 H 1.087685 2.235053 3.491191 3.937802 3.488724 11 H 3.061739 2.675490 2.159950 1.094955 2.168332 12 H 3.908472 3.467644 2.187149 1.094017 2.172157 13 H 3.337397 3.930000 3.468717 2.186164 1.094510 14 H 3.050687 3.500056 2.794146 2.155776 1.097501 15 H 2.099318 3.488724 3.937802 3.491191 2.235053 16 H 2.836947 2.168332 1.094955 2.159950 2.675490 6 7 8 9 10 6 C 0.000000 7 H 3.908472 0.000000 8 H 3.050687 2.447451 0.000000 9 H 3.337397 2.549233 1.758420 0.000000 10 H 2.099318 4.356681 2.697601 2.481790 0.000000 11 H 2.836947 2.560585 2.519466 3.717788 4.065426 12 H 3.460280 2.492616 3.747031 4.332143 4.996121 13 H 2.161849 4.332143 4.258471 4.931997 4.229847 14 H 2.128246 3.747031 4.230846 4.258471 3.962571 15 H 1.087685 4.996121 3.962571 4.229847 2.412026 16 H 3.061739 1.768014 3.060220 2.488824 3.728374 11 12 13 14 15 11 H 0.000000 12 H 1.768014 0.000000 13 H 2.488824 2.549233 0.000000 14 H 3.060220 2.447451 1.758420 0.000000 15 H 3.728374 4.356681 2.481790 2.697601 0.000000 16 H 3.057697 2.560585 3.717788 2.519466 4.065426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 0.026759 0.668183 1.305753 2 6 0 -0.026759 1.493555 0.037959 3 6 0 0.394363 0.660429 -1.184312 4 6 0 -0.394363 -0.660429 -1.184312 5 6 0 0.026759 -1.493555 0.037959 6 6 0 -0.026759 -0.668183 1.305753 7 1 0 0.219111 1.226896 -2.103701 8 1 0 -1.061343 1.829909 -0.106996 9 1 0 0.586471 2.395246 0.132053 10 1 0 0.089157 1.202713 2.250974 11 1 0 -1.464930 -0.437444 -1.128727 12 1 0 -0.219111 -1.226896 -2.103701 13 1 0 -0.586471 -2.395246 0.132053 14 1 0 1.061343 -1.829909 -0.106996 15 1 0 -0.089157 -1.202713 2.250974 16 1 0 1.464930 0.437444 -1.128727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7232821 4.5719720 2.5757579 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8499995231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.645689567 A.U. after 13 cycles Convg = 0.3208D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463255. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.22D+01 5.43D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.43D+01 1.42D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.39D-01 9.96D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.18D-03 8.72D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 9.19D-06 5.18D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-08 1.67D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.46D-11 5.10D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.98D-14 1.55D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 58.91 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 0.000897988 0.001025558 0.001497581 2 6 -0.006284220 0.001509435 -0.003426740 3 6 0.002293984 -0.000974036 0.006814172 4 6 -0.003917766 -0.002079071 -0.005742179 5 6 0.005807936 -0.002404963 0.003741174 6 6 -0.000158680 0.000364523 -0.001985660 7 1 0.001310933 0.001322523 -0.000853082 8 1 0.003564518 -0.001724450 0.000299420 9 1 0.000695297 -0.001095863 -0.001534048 10 1 0.001844243 -0.001074103 0.003966842 11 1 0.000705926 0.001444745 0.002088459 12 1 0.000443503 0.001976244 -0.000305167 13 1 -0.000837091 0.000829255 0.001627658 14 1 -0.003514446 0.001818599 -0.000332477 15 1 -0.002968396 -0.001039580 -0.003224695 16 1 0.000116271 0.000101185 -0.002631258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006814172 RMS 0.002594044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002520319 RMS 0.001040883 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -1.05D-02 DEPred=-1.04D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3594D+00 Trust test= 1.01D+00 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00556 0.00938 0.01355 0.01723 Eigenvalues --- 0.03079 0.03168 0.04063 0.04125 0.04223 Eigenvalues --- 0.04545 0.05032 0.05827 0.06438 0.06783 Eigenvalues --- 0.07464 0.07699 0.08040 0.08747 0.10182 Eigenvalues --- 0.10327 0.11870 0.12442 0.17809 0.19457 Eigenvalues --- 0.21267 0.25043 0.25487 0.25801 0.29298 Eigenvalues --- 0.29787 0.32911 0.32959 0.33513 0.33649 Eigenvalues --- 0.34146 0.34159 0.34278 0.34631 0.35731 Eigenvalues --- 0.35758 0.58972 RFO step: Lambda=-2.72070231D-03 EMin= 2.99420451D-03 Quintic linear search produced a step of 0.29114. Iteration 1 RMS(Cart)= 0.04832595 RMS(Int)= 0.00143295 Iteration 2 RMS(Cart)= 0.00156969 RMS(Int)= 0.00050961 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00050961 ClnCor: largest displacement from symmetrization is 1.59D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86055 0.00044 -0.02029 0.01281 -0.00759 2.85296 R2 2.52739 0.00090 0.00409 -0.00502 -0.00114 2.52625 R3 2.05543 0.00131 0.00973 -0.00659 0.00314 2.05856 R4 2.90637 0.00019 -0.00062 -0.00210 -0.00255 2.90382 R5 2.07398 0.00252 0.01513 -0.00743 0.00770 2.08168 R6 2.06832 0.00200 0.01348 -0.00687 0.00662 2.07494 R7 2.90720 0.00054 0.00379 -0.01044 -0.00658 2.90063 R8 2.06739 0.00193 0.01321 -0.00861 0.00460 2.07199 R9 2.06917 0.00209 0.01373 -0.00691 0.00682 2.07599 R10 2.90637 0.00019 -0.00062 -0.00210 -0.00255 2.90382 R11 2.06917 0.00209 0.01373 -0.00691 0.00682 2.07599 R12 2.06739 0.00193 0.01321 -0.00861 0.00460 2.07199 R13 2.86055 0.00044 -0.02029 0.01281 -0.00759 2.85296 R14 2.06832 0.00200 0.01348 -0.00687 0.00662 2.07494 R15 2.07398 0.00252 0.01513 -0.00743 0.00770 2.08168 R16 2.05543 0.00131 0.00973 -0.00659 0.00314 2.05856 A1 2.14528 0.00003 0.00550 0.00562 0.00920 2.15448 A2 2.05093 -0.00022 -0.00667 -0.00135 -0.00708 2.04385 A3 2.08672 0.00019 0.00112 -0.00399 -0.00194 2.08478 A4 1.93966 0.00035 0.00218 0.00746 0.00772 1.94738 A5 1.88710 -0.00010 0.00032 0.01600 0.01637 1.90346 A6 1.93626 0.00012 0.00300 -0.01458 -0.01107 1.92520 A7 1.89565 -0.00003 0.00063 0.01646 0.01739 1.91304 A8 1.94033 0.00047 0.00853 -0.01913 -0.01030 1.93003 A9 1.86192 -0.00087 -0.01539 -0.00490 -0.02033 1.84160 A10 1.90150 0.00049 0.00523 0.01831 0.02260 1.92410 A11 1.92146 0.00042 0.00691 -0.00240 0.00466 1.92612 A12 1.91526 -0.00052 -0.00692 -0.00272 -0.00957 1.90569 A13 1.94167 0.00017 0.00327 -0.00634 -0.00311 1.93857 A14 1.90331 -0.00013 -0.00088 0.00043 -0.00025 1.90305 A15 1.88045 -0.00046 -0.00771 -0.00763 -0.01543 1.86502 A16 1.90150 0.00049 0.00523 0.01831 0.02260 1.92410 A17 1.90331 -0.00013 -0.00088 0.00043 -0.00025 1.90305 A18 1.94167 0.00017 0.00327 -0.00634 -0.00311 1.93857 A19 1.91526 -0.00052 -0.00692 -0.00272 -0.00957 1.90569 A20 1.92146 0.00042 0.00691 -0.00240 0.00466 1.92612 A21 1.88045 -0.00046 -0.00771 -0.00763 -0.01543 1.86502 A22 1.93966 0.00035 0.00218 0.00746 0.00772 1.94738 A23 1.94033 0.00047 0.00853 -0.01913 -0.01030 1.93003 A24 1.89565 -0.00003 0.00063 0.01646 0.01739 1.91304 A25 1.93626 0.00012 0.00300 -0.01458 -0.01107 1.92520 A26 1.88710 -0.00010 0.00032 0.01600 0.01637 1.90346 A27 1.86192 -0.00087 -0.01539 -0.00490 -0.02033 1.84160 A28 2.14528 0.00003 0.00550 0.00562 0.00920 2.15448 A29 2.08672 0.00019 0.00112 -0.00399 -0.00194 2.08478 A30 2.05093 -0.00022 -0.00667 -0.00135 -0.00708 2.04385 D1 -0.38314 0.00145 0.02389 0.07573 0.09937 -0.28376 D2 1.69581 0.00155 0.02613 0.11027 0.13627 1.83208 D3 -2.55137 0.00050 0.00938 0.10569 0.11513 -2.43624 D4 2.78280 0.00161 0.02692 0.06189 0.08850 2.87130 D5 -1.42144 0.00170 0.02917 0.09643 0.12539 -1.29605 D6 0.61456 0.00066 0.01241 0.09185 0.10425 0.71882 D7 0.13625 -0.00166 -0.02752 -0.09174 -0.11960 0.01665 D8 -3.03016 -0.00182 -0.03067 -0.07759 -0.10855 -3.13871 D9 -3.03016 -0.00182 -0.03067 -0.07759 -0.10855 -3.13871 D10 0.08661 -0.00198 -0.03382 -0.06344 -0.09749 -0.01088 D11 0.87262 -0.00120 -0.01794 -0.04641 -0.06469 0.80793 D12 3.00628 -0.00040 -0.00658 -0.04392 -0.05046 2.95581 D13 -1.21006 -0.00103 -0.01599 -0.05638 -0.07229 -1.28235 D14 -1.20119 -0.00126 -0.02002 -0.08081 -0.10113 -1.30233 D15 0.93246 -0.00046 -0.00866 -0.07832 -0.08691 0.84555 D16 2.99931 -0.00109 -0.01807 -0.09078 -0.10873 2.89057 D17 3.03855 -0.00046 -0.00667 -0.07382 -0.08089 2.95766 D18 -1.11098 0.00035 0.00469 -0.07133 -0.06666 -1.17764 D19 0.95586 -0.00028 -0.00472 -0.08379 -0.08849 0.86738 D20 -1.14609 0.00116 0.01634 0.03389 0.05068 -1.09541 D21 0.94402 0.00074 0.01057 0.04172 0.05245 0.99647 D22 3.01570 0.00019 0.00251 0.02874 0.03149 3.04719 D23 3.01570 0.00019 0.00251 0.02874 0.03149 3.04719 D24 -1.17738 -0.00023 -0.00326 0.03657 0.03326 -1.14412 D25 0.89430 -0.00078 -0.01132 0.02358 0.01230 0.90659 D26 0.94402 0.00074 0.01057 0.04172 0.05245 0.99647 D27 3.03413 0.00032 0.00480 0.04956 0.05422 3.08835 D28 -1.17738 -0.00023 -0.00326 0.03657 0.03326 -1.14412 D29 0.87262 -0.00120 -0.01794 -0.04641 -0.06469 0.80793 D30 3.03855 -0.00046 -0.00667 -0.07382 -0.08089 2.95766 D31 -1.20119 -0.00126 -0.02002 -0.08081 -0.10113 -1.30233 D32 -1.21006 -0.00103 -0.01599 -0.05638 -0.07229 -1.28235 D33 0.95586 -0.00028 -0.00472 -0.08379 -0.08849 0.86738 D34 2.99931 -0.00109 -0.01807 -0.09078 -0.10873 2.89057 D35 3.00628 -0.00040 -0.00658 -0.04392 -0.05046 2.95581 D36 -1.11098 0.00035 0.00469 -0.07133 -0.06666 -1.17764 D37 0.93246 -0.00046 -0.00866 -0.07832 -0.08691 0.84555 D38 -0.38314 0.00145 0.02389 0.07573 0.09937 -0.28376 D39 2.78280 0.00161 0.02692 0.06189 0.08850 2.87130 D40 -2.55137 0.00050 0.00938 0.10569 0.11513 -2.43624 D41 0.61456 0.00066 0.01241 0.09185 0.10425 0.71882 D42 1.69581 0.00155 0.02613 0.11027 0.13627 1.83208 D43 -1.42144 0.00170 0.02917 0.09643 0.12539 -1.29605 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.180650 0.001800 NO RMS Displacement 0.048232 0.001200 NO Predicted change in Energy=-2.316033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300502 -0.551771 0.815184 2 6 0 1.541408 0.075556 0.227074 3 6 0 1.271233 1.504432 -0.269473 4 6 0 0.484280 2.293564 0.786005 5 6 0 -0.889973 1.646505 1.018350 6 6 0 -0.779061 0.149165 1.176244 7 1 0 2.213916 2.007272 -0.515861 8 1 0 2.332864 0.093826 0.993061 9 1 0 1.934567 -0.548022 -0.586687 10 1 0 0.309535 -1.631921 0.956134 11 1 0 1.048187 2.291903 1.728794 12 1 0 0.366679 3.342078 0.487688 13 1 0 -1.380528 2.086952 1.896411 14 1 0 -1.552639 1.870391 0.167338 15 1 0 -1.638989 -0.370575 1.597039 16 1 0 0.682531 1.459473 -1.195893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509722 0.000000 3 C 2.519279 1.536633 0.000000 4 C 2.851412 2.519818 1.534945 0.000000 5 C 2.508171 3.000935 2.519818 1.536633 0.000000 6 C 1.336836 2.508171 2.851412 2.519279 1.509722 7 H 3.461435 2.176177 1.096452 2.183680 3.481103 8 H 2.139844 1.101577 2.170452 2.880795 3.577447 9 H 2.153004 1.098012 2.180184 3.473071 3.920474 10 H 1.089345 2.228120 3.501954 3.933053 3.491528 11 H 3.078993 2.722246 2.159382 1.098565 2.162807 12 H 3.908157 3.481103 2.183680 1.096452 2.176177 13 H 3.310253 3.920474 3.473071 2.180184 1.098012 14 H 3.117804 3.577447 2.880795 2.170452 1.101577 15 H 2.098989 3.491528 3.933053 3.501954 2.228120 16 H 2.869752 2.162807 1.098565 2.159382 2.722246 6 7 8 9 10 6 C 0.000000 7 H 3.908157 0.000000 8 H 3.117804 2.439727 0.000000 9 H 3.310253 2.571493 1.751061 0.000000 10 H 2.098989 4.363159 2.659592 2.489150 0.000000 11 H 2.869752 2.545273 2.650139 3.769919 4.066817 12 H 3.461435 2.490201 3.830461 4.329600 4.996336 13 H 2.153004 4.329600 4.310206 4.909045 4.191712 14 H 2.139844 3.830461 4.351452 4.310206 4.044265 15 H 1.089345 4.996336 4.044265 4.191712 2.408007 16 H 3.078993 1.762857 3.062697 2.443105 3.785111 11 12 13 14 15 11 H 0.000000 12 H 1.762857 0.000000 13 H 2.443105 2.571493 0.000000 14 H 3.062697 2.439727 1.751061 0.000000 15 H 3.785111 4.363159 2.489150 2.659592 0.000000 16 H 3.062751 2.545273 3.769919 2.650139 4.066817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 0.003232 0.668410 1.303513 2 6 0 -0.003232 1.500464 0.043789 3 6 0 0.382566 0.665325 -1.187041 4 6 0 -0.382566 -0.665325 -1.187041 5 6 0 0.003232 -1.500464 0.043789 6 6 0 -0.003232 -0.668410 1.303513 7 1 0 0.190644 1.230419 -2.106846 8 1 0 -1.008252 1.928007 -0.099786 9 1 0 0.669470 2.361459 0.152368 10 1 0 0.000660 1.204003 2.252095 11 1 0 -1.461129 -0.458488 -1.159400 12 1 0 -0.190644 -1.230419 -2.106846 13 1 0 -0.669470 -2.361459 0.152368 14 1 0 1.008252 -1.928007 -0.099786 15 1 0 -0.000660 -1.204003 2.252095 16 1 0 1.461129 0.458488 -1.159400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7310006 4.5385803 2.5573301 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4985098762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648042870 A.U. after 10 cycles Convg = 0.7173D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463255. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.34D+01 5.69D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.40D+01 1.39D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.29D-01 9.58D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.03D-03 7.92D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.20D-06 3.97D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.78D-09 1.14D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.06D-11 4.78D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.32D-14 1.43D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 59.30 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 0.000443859 -0.000589178 0.000991568 2 6 -0.000408069 0.000634282 -0.000276488 3 6 0.000613374 -0.000170711 0.000761853 4 6 -0.000698089 0.000011425 -0.000705925 5 6 0.000797140 0.000097268 0.000019630 6 6 -0.000974341 -0.000408258 -0.000641353 7 1 0.000333974 0.000219832 0.000257185 8 1 0.000681635 -0.000397566 -0.000169757 9 1 -0.000413477 -0.000230157 -0.000523169 10 1 0.000242984 -0.000164874 0.000595973 11 1 0.000156172 0.000488182 0.000264190 12 1 -0.000101625 0.000217042 -0.000410578 13 1 0.000211978 -0.000148710 0.000656195 14 1 -0.000663054 0.000432503 0.000157490 15 1 -0.000428241 -0.000183454 -0.000473670 16 1 0.000205780 0.000192375 -0.000503144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991568 RMS 0.000470261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000773646 RMS 0.000268948 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -2.35D-03 DEPred=-2.32D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 5.84D-01 DXNew= 8.4853D-01 1.7514D+00 Trust test= 1.02D+00 RLast= 5.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00480 0.00916 0.01361 0.01732 Eigenvalues --- 0.02943 0.03186 0.04076 0.04076 0.04227 Eigenvalues --- 0.04463 0.04848 0.05893 0.06194 0.07023 Eigenvalues --- 0.07589 0.07942 0.08186 0.09088 0.10257 Eigenvalues --- 0.10417 0.11913 0.12509 0.17836 0.19914 Eigenvalues --- 0.21076 0.25479 0.25708 0.26145 0.29686 Eigenvalues --- 0.29891 0.32124 0.32202 0.32839 0.32974 Eigenvalues --- 0.33529 0.33536 0.33706 0.34124 0.35404 Eigenvalues --- 0.35425 0.59172 RFO step: Lambda=-1.37871955D-04 EMin= 2.66489295D-03 Quintic linear search produced a step of 0.35013. Iteration 1 RMS(Cart)= 0.02491999 RMS(Int)= 0.00040072 Iteration 2 RMS(Cart)= 0.00037118 RMS(Int)= 0.00022463 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022463 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85296 0.00077 -0.00266 0.00257 -0.00011 2.85285 R2 2.52625 0.00072 -0.00040 0.00053 0.00008 2.52634 R3 2.05856 0.00024 0.00110 -0.00044 0.00066 2.05922 R4 2.90382 0.00032 -0.00089 0.00184 0.00099 2.90480 R5 2.08168 0.00037 0.00270 -0.00181 0.00088 2.08256 R6 2.07494 0.00037 0.00232 -0.00049 0.00182 2.07677 R7 2.90063 0.00026 -0.00230 0.00151 -0.00077 2.89985 R8 2.07199 0.00033 0.00161 -0.00058 0.00103 2.07303 R9 2.07599 0.00031 0.00239 -0.00139 0.00100 2.07699 R10 2.90382 0.00032 -0.00089 0.00184 0.00099 2.90480 R11 2.07599 0.00031 0.00239 -0.00139 0.00100 2.07699 R12 2.07199 0.00033 0.00161 -0.00058 0.00103 2.07303 R13 2.85296 0.00077 -0.00266 0.00257 -0.00011 2.85285 R14 2.07494 0.00037 0.00232 -0.00049 0.00182 2.07677 R15 2.08168 0.00037 0.00270 -0.00181 0.00088 2.08256 R16 2.05856 0.00024 0.00110 -0.00044 0.00066 2.05922 A1 2.15448 -0.00023 0.00322 -0.00032 0.00207 2.15655 A2 2.04385 0.00011 -0.00248 -0.00009 -0.00221 2.04164 A3 2.08478 0.00012 -0.00068 0.00054 0.00021 2.08499 A4 1.94738 0.00033 0.00270 0.00460 0.00646 1.95385 A5 1.90346 -0.00006 0.00573 0.00085 0.00655 1.91001 A6 1.92520 -0.00020 -0.00387 -0.00636 -0.00994 1.91526 A7 1.91304 -0.00003 0.00609 0.00114 0.00727 1.92030 A8 1.93003 -0.00005 -0.00361 -0.00479 -0.00818 1.92185 A9 1.84160 -0.00001 -0.00712 0.00463 -0.00249 1.83910 A10 1.92410 0.00009 0.00791 0.00460 0.01199 1.93609 A11 1.92612 0.00011 0.00163 -0.00495 -0.00313 1.92299 A12 1.90569 -0.00009 -0.00335 0.00294 -0.00037 1.90532 A13 1.93857 0.00000 -0.00109 -0.00589 -0.00683 1.93174 A14 1.90305 -0.00008 -0.00009 0.00074 0.00072 1.90377 A15 1.86502 -0.00003 -0.00540 0.00268 -0.00282 1.86220 A16 1.92410 0.00009 0.00791 0.00460 0.01199 1.93609 A17 1.90305 -0.00008 -0.00009 0.00074 0.00072 1.90377 A18 1.93857 0.00000 -0.00109 -0.00589 -0.00683 1.93174 A19 1.90569 -0.00009 -0.00335 0.00294 -0.00037 1.90532 A20 1.92612 0.00011 0.00163 -0.00495 -0.00313 1.92299 A21 1.86502 -0.00003 -0.00540 0.00268 -0.00282 1.86220 A22 1.94738 0.00033 0.00270 0.00460 0.00646 1.95385 A23 1.93003 -0.00005 -0.00361 -0.00479 -0.00818 1.92185 A24 1.91304 -0.00003 0.00609 0.00114 0.00727 1.92030 A25 1.92520 -0.00020 -0.00387 -0.00636 -0.00994 1.91526 A26 1.90346 -0.00006 0.00573 0.00085 0.00655 1.91001 A27 1.84160 -0.00001 -0.00712 0.00463 -0.00249 1.83910 A28 2.15448 -0.00023 0.00322 -0.00032 0.00207 2.15655 A29 2.08478 0.00012 -0.00068 0.00054 0.00021 2.08499 A30 2.04385 0.00011 -0.00248 -0.00009 -0.00221 2.04164 D1 -0.28376 0.00030 0.03479 0.00485 0.03958 -0.24418 D2 1.83208 0.00043 0.04771 0.00982 0.05749 1.88957 D3 -2.43624 0.00028 0.04031 0.01233 0.05266 -2.38358 D4 2.87130 0.00020 0.03099 -0.00668 0.02426 2.89556 D5 -1.29605 0.00034 0.04390 -0.00171 0.04217 -1.25388 D6 0.71882 0.00018 0.03650 0.00080 0.03734 0.75616 D7 0.01665 -0.00035 -0.04188 -0.00125 -0.04317 -0.02652 D8 -3.13871 -0.00025 -0.03801 0.01053 -0.02750 3.11697 D9 -3.13871 -0.00025 -0.03801 0.01053 -0.02750 3.11697 D10 -0.01088 -0.00015 -0.03414 0.02230 -0.01184 -0.02272 D11 0.80793 -0.00024 -0.02265 -0.01212 -0.03488 0.77305 D12 2.95581 -0.00012 -0.01767 -0.01981 -0.03750 2.91831 D13 -1.28235 -0.00015 -0.02531 -0.01768 -0.04295 -1.32530 D14 -1.30233 -0.00037 -0.03541 -0.01696 -0.05247 -1.35480 D15 0.84555 -0.00024 -0.03043 -0.02465 -0.05509 0.79046 D16 2.89057 -0.00027 -0.03807 -0.02252 -0.06054 2.83003 D17 2.95766 -0.00031 -0.02832 -0.02049 -0.04896 2.90870 D18 -1.17764 -0.00018 -0.02334 -0.02818 -0.05158 -1.22922 D19 0.86738 -0.00021 -0.03098 -0.02605 -0.05703 0.81035 D20 -1.09541 0.00038 0.01774 0.01784 0.03572 -1.05969 D21 0.99647 0.00027 0.01837 0.02472 0.04311 1.03958 D22 3.04719 0.00019 0.01103 0.02498 0.03611 3.08330 D23 3.04719 0.00019 0.01103 0.02498 0.03611 3.08330 D24 -1.14412 0.00008 0.01165 0.03186 0.04350 -1.10062 D25 0.90659 0.00000 0.00431 0.03212 0.03650 0.94310 D26 0.99647 0.00027 0.01837 0.02472 0.04311 1.03958 D27 3.08835 0.00017 0.01899 0.03159 0.05050 3.13885 D28 -1.14412 0.00008 0.01165 0.03186 0.04350 -1.10062 D29 0.80793 -0.00024 -0.02265 -0.01212 -0.03488 0.77305 D30 2.95766 -0.00031 -0.02832 -0.02049 -0.04896 2.90870 D31 -1.30233 -0.00037 -0.03541 -0.01696 -0.05247 -1.35480 D32 -1.28235 -0.00015 -0.02531 -0.01768 -0.04295 -1.32530 D33 0.86738 -0.00021 -0.03098 -0.02605 -0.05703 0.81035 D34 2.89057 -0.00027 -0.03807 -0.02252 -0.06054 2.83003 D35 2.95581 -0.00012 -0.01767 -0.01981 -0.03750 2.91831 D36 -1.17764 -0.00018 -0.02334 -0.02818 -0.05158 -1.22922 D37 0.84555 -0.00024 -0.03043 -0.02465 -0.05509 0.79046 D38 -0.28376 0.00030 0.03479 0.00485 0.03958 -0.24418 D39 2.87130 0.00020 0.03099 -0.00668 0.02426 2.89556 D40 -2.43624 0.00028 0.04031 0.01233 0.05266 -2.38358 D41 0.71882 0.00018 0.03650 0.00080 0.03734 0.75616 D42 1.83208 0.00043 0.04771 0.00982 0.05749 1.88957 D43 -1.29605 0.00034 0.04390 -0.00171 0.04217 -1.25388 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.074260 0.001800 NO RMS Displacement 0.024883 0.001200 NO Predicted change in Energy=-2.387766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303583 -0.552686 0.826454 2 6 0 1.540918 0.070131 0.226302 3 6 0 1.283387 1.505240 -0.260513 4 6 0 0.475248 2.298625 0.774984 5 6 0 -0.893578 1.644229 1.021826 6 6 0 -0.784589 0.145481 1.166589 7 1 0 2.234164 2.007582 -0.477495 8 1 0 2.352701 0.064413 0.971606 9 1 0 1.903645 -0.551341 -0.604332 10 1 0 0.318295 -1.631274 0.980934 11 1 0 1.035529 2.330763 1.720003 12 1 0 0.344621 3.338367 0.450517 13 1 0 -1.359871 2.070971 1.920833 14 1 0 -1.581046 1.883689 0.194451 15 1 0 -1.650322 -0.376059 1.573938 16 1 0 0.721828 1.470700 -1.204688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509663 0.000000 3 C 2.525188 1.537157 0.000000 4 C 2.856938 2.530393 1.534537 0.000000 5 C 2.509542 3.006230 2.530393 1.537157 0.000000 6 C 1.336880 2.509542 2.856938 2.525188 1.509663 7 H 3.461560 2.174773 1.096999 2.178807 3.487516 8 H 2.144939 1.102044 2.176587 2.924926 3.610632 9 H 2.146473 1.098977 2.175421 3.473490 3.910163 10 H 1.089693 2.226893 3.508605 3.938420 3.492739 11 H 3.106196 2.756269 2.159946 1.099094 2.163385 12 H 3.909387 3.487516 2.178807 1.096999 2.174773 13 H 3.293679 3.910163 3.473490 2.175421 1.098977 14 H 3.144388 3.610632 2.924926 2.176587 1.102044 15 H 2.099447 3.492739 3.938420 3.508605 2.226893 16 H 2.897336 2.163385 1.099094 2.159946 2.756269 6 7 8 9 10 6 C 0.000000 7 H 3.909387 0.000000 8 H 3.144388 2.426901 0.000000 9 H 3.293679 2.583295 1.750538 0.000000 10 H 2.099447 4.363352 2.648442 2.488505 0.000000 11 H 2.897336 2.523920 2.726055 3.802983 4.093700 12 H 3.461560 2.490496 3.875911 4.321237 4.997936 13 H 2.146473 4.321237 4.325563 4.889122 4.172082 14 H 2.144939 3.875911 4.403191 4.325563 4.071979 15 H 1.089693 4.997936 4.071979 4.172082 2.408874 16 H 3.106196 1.761878 3.061641 2.417802 3.816022 11 12 13 14 15 11 H 0.000000 12 H 1.761878 0.000000 13 H 2.417802 2.583295 0.000000 14 H 3.061641 2.426901 1.750538 0.000000 15 H 3.816022 4.363352 2.488505 2.648442 0.000000 16 H 3.064627 2.523920 3.802983 2.726055 4.093700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.005134 0.668420 1.305412 2 6 0 0.005134 1.503106 0.047526 3 6 0 0.372686 0.670676 -1.191350 4 6 0 -0.372686 -0.670676 -1.191350 5 6 0 -0.005134 -1.503106 0.047526 6 6 0 0.005134 -0.668420 1.305412 7 1 0 0.153337 1.235771 -2.105658 8 1 0 -0.983619 1.969649 -0.091060 9 1 0 0.708401 2.339668 0.162982 10 1 0 -0.020030 1.204270 2.254134 11 1 0 -1.455141 -0.480155 -1.189926 12 1 0 -0.153337 -1.235771 -2.105658 13 1 0 -0.708401 -2.339668 0.162982 14 1 0 0.983619 -1.969649 -0.091060 15 1 0 0.020030 -1.204270 2.254134 16 1 0 1.455141 0.480155 -1.189926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7185530 4.5254725 2.5431994 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1993588027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648286989 A.U. after 10 cycles Convg = 0.4487D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463255. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.37D+01 5.76D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.39D+01 1.39D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.17D-01 9.82D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.78D-03 7.79D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.28D-06 3.62D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.46D-09 1.22D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.82D-12 4.32D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-14 1.23D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 59.41 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 0.000155382 -0.000243029 0.000099944 2 6 -0.000020855 0.000015505 -0.000047329 3 6 0.000302313 0.000064037 -0.000037380 4 6 -0.000122317 0.000274400 -0.000081451 5 6 0.000036764 0.000014408 0.000036826 6 6 -0.000303256 -0.000035011 -0.000002320 7 1 0.000000805 0.000015536 0.000007383 8 1 -0.000020048 0.000007401 -0.000038436 9 1 -0.000026706 -0.000054004 0.000009711 10 1 -0.000016756 -0.000024203 -0.000044599 11 1 -0.000003724 -0.000009031 -0.000036975 12 1 0.000009311 0.000003483 -0.000014061 13 1 -0.000027469 -0.000047859 0.000026055 14 1 0.000027790 0.000007155 0.000033325 15 1 0.000003552 -0.000000624 0.000053317 16 1 0.000005215 0.000011834 0.000035991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303256 RMS 0.000092031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238080 RMS 0.000055739 Search for a local minimum. Step number 4 out of a maximum of 99 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= -2.44D-04 DEPred=-2.39D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.4270D+00 8.8552D-01 Trust test= 1.02D+00 RLast= 2.95D-01 DXMaxT set to 8.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00443 0.00907 0.01365 0.01736 Eigenvalues --- 0.02917 0.03205 0.04074 0.04079 0.04231 Eigenvalues --- 0.04425 0.04763 0.05761 0.06192 0.07133 Eigenvalues --- 0.07646 0.08059 0.08270 0.09269 0.10325 Eigenvalues --- 0.10471 0.11899 0.12512 0.17796 0.20040 Eigenvalues --- 0.21017 0.25586 0.25730 0.26239 0.29707 Eigenvalues --- 0.29795 0.32004 0.32072 0.32718 0.32868 Eigenvalues --- 0.33370 0.33388 0.33590 0.34014 0.35334 Eigenvalues --- 0.35354 0.59158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.86146941D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04480 -0.04480 Iteration 1 RMS(Cart)= 0.00185841 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 3.10D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85285 0.00015 -0.00001 0.00030 0.00029 2.85314 R2 2.52634 0.00024 0.00000 0.00027 0.00027 2.52661 R3 2.05922 0.00002 0.00003 -0.00001 0.00002 2.05924 R4 2.90480 0.00015 0.00004 0.00042 0.00046 2.90526 R5 2.08256 -0.00004 0.00004 -0.00015 -0.00011 2.08245 R6 2.07677 0.00001 0.00008 -0.00002 0.00006 2.07682 R7 2.89985 0.00013 -0.00003 0.00065 0.00062 2.90047 R8 2.07303 0.00001 0.00005 -0.00008 -0.00003 2.07299 R9 2.07699 -0.00003 0.00004 -0.00013 -0.00008 2.07691 R10 2.90480 0.00015 0.00004 0.00042 0.00046 2.90526 R11 2.07699 -0.00003 0.00004 -0.00013 -0.00008 2.07691 R12 2.07303 0.00001 0.00005 -0.00008 -0.00003 2.07299 R13 2.85285 0.00015 -0.00001 0.00030 0.00029 2.85314 R14 2.07677 0.00001 0.00008 -0.00002 0.00006 2.07682 R15 2.08256 -0.00004 0.00004 -0.00015 -0.00011 2.08245 R16 2.05922 0.00002 0.00003 -0.00001 0.00002 2.05924 A1 2.15655 -0.00007 0.00009 -0.00026 -0.00018 2.15637 A2 2.04164 0.00003 -0.00010 -0.00002 -0.00011 2.04153 A3 2.08499 0.00004 0.00001 0.00027 0.00029 2.08528 A4 1.95385 0.00011 0.00029 0.00101 0.00129 1.95513 A5 1.91001 -0.00003 0.00029 -0.00055 -0.00026 1.90974 A6 1.91526 -0.00007 -0.00045 -0.00023 -0.00067 1.91459 A7 1.92030 -0.00004 0.00033 -0.00054 -0.00021 1.92009 A8 1.92185 0.00001 -0.00037 0.00032 -0.00005 1.92180 A9 1.83910 0.00001 -0.00011 -0.00009 -0.00020 1.83890 A10 1.93609 -0.00001 0.00054 0.00032 0.00084 1.93693 A11 1.92299 0.00005 -0.00014 0.00018 0.00005 1.92304 A12 1.90532 -0.00003 -0.00002 -0.00019 -0.00020 1.90512 A13 1.93174 0.00001 -0.00031 -0.00001 -0.00031 1.93142 A14 1.90377 -0.00002 0.00003 -0.00048 -0.00045 1.90332 A15 1.86220 0.00000 -0.00013 0.00016 0.00003 1.86224 A16 1.93609 -0.00001 0.00054 0.00032 0.00084 1.93693 A17 1.90377 -0.00002 0.00003 -0.00048 -0.00045 1.90332 A18 1.93174 0.00001 -0.00031 -0.00001 -0.00031 1.93142 A19 1.90532 -0.00003 -0.00002 -0.00019 -0.00020 1.90512 A20 1.92299 0.00005 -0.00014 0.00018 0.00005 1.92304 A21 1.86220 0.00000 -0.00013 0.00016 0.00003 1.86224 A22 1.95385 0.00011 0.00029 0.00101 0.00129 1.95513 A23 1.92185 0.00001 -0.00037 0.00032 -0.00005 1.92180 A24 1.92030 -0.00004 0.00033 -0.00054 -0.00021 1.92009 A25 1.91526 -0.00007 -0.00045 -0.00023 -0.00067 1.91459 A26 1.91001 -0.00003 0.00029 -0.00055 -0.00026 1.90974 A27 1.83910 0.00001 -0.00011 -0.00009 -0.00020 1.83890 A28 2.15655 -0.00007 0.00009 -0.00026 -0.00018 2.15637 A29 2.08499 0.00004 0.00001 0.00027 0.00029 2.08528 A30 2.04164 0.00003 -0.00010 -0.00002 -0.00011 2.04153 D1 -0.24418 0.00002 0.00177 -0.00063 0.00115 -0.24303 D2 1.88957 0.00002 0.00258 -0.00102 0.00156 1.89112 D3 -2.38358 -0.00002 0.00236 -0.00156 0.00080 -2.38278 D4 2.89556 -0.00001 0.00109 -0.00116 -0.00007 2.89549 D5 -1.25388 0.00000 0.00189 -0.00155 0.00034 -1.25354 D6 0.75616 -0.00004 0.00167 -0.00209 -0.00042 0.75574 D7 -0.02652 -0.00001 -0.00193 0.00155 -0.00038 -0.02690 D8 3.11697 0.00001 -0.00123 0.00209 0.00086 3.11783 D9 3.11697 0.00001 -0.00123 0.00209 0.00086 3.11783 D10 -0.02272 0.00003 -0.00053 0.00264 0.00211 -0.02062 D11 0.77305 -0.00004 -0.00156 -0.00125 -0.00282 0.77023 D12 2.91831 0.00000 -0.00168 -0.00092 -0.00260 2.91571 D13 -1.32530 0.00002 -0.00192 -0.00073 -0.00266 -1.32796 D14 -1.35480 -0.00005 -0.00235 -0.00086 -0.00321 -1.35801 D15 0.79046 -0.00001 -0.00247 -0.00053 -0.00300 0.78746 D16 2.83003 0.00001 -0.00271 -0.00034 -0.00305 2.82698 D17 2.90870 -0.00004 -0.00219 -0.00062 -0.00282 2.90588 D18 -1.22922 -0.00001 -0.00231 -0.00029 -0.00261 -1.23183 D19 0.81035 0.00001 -0.00255 -0.00011 -0.00266 0.80769 D20 -1.05969 0.00012 0.00160 0.00270 0.00430 -1.05538 D21 1.03958 0.00006 0.00193 0.00236 0.00429 1.04387 D22 3.08330 0.00005 0.00162 0.00225 0.00387 3.08717 D23 3.08330 0.00005 0.00162 0.00225 0.00387 3.08717 D24 -1.10062 -0.00001 0.00195 0.00191 0.00386 -1.09676 D25 0.94310 -0.00001 0.00164 0.00180 0.00344 0.94654 D26 1.03958 0.00006 0.00193 0.00236 0.00429 1.04387 D27 3.13885 0.00000 0.00226 0.00201 0.00427 -3.14007 D28 -1.10062 -0.00001 0.00195 0.00191 0.00386 -1.09676 D29 0.77305 -0.00004 -0.00156 -0.00125 -0.00282 0.77023 D30 2.90870 -0.00004 -0.00219 -0.00062 -0.00282 2.90588 D31 -1.35480 -0.00005 -0.00235 -0.00086 -0.00321 -1.35801 D32 -1.32530 0.00002 -0.00192 -0.00073 -0.00266 -1.32796 D33 0.81035 0.00001 -0.00255 -0.00011 -0.00266 0.80769 D34 2.83003 0.00001 -0.00271 -0.00034 -0.00305 2.82698 D35 2.91831 0.00000 -0.00168 -0.00092 -0.00260 2.91571 D36 -1.22922 -0.00001 -0.00231 -0.00029 -0.00261 -1.23183 D37 0.79046 -0.00001 -0.00247 -0.00053 -0.00300 0.78746 D38 -0.24418 0.00002 0.00177 -0.00063 0.00115 -0.24303 D39 2.89556 -0.00001 0.00109 -0.00116 -0.00007 2.89549 D40 -2.38358 -0.00002 0.00236 -0.00156 0.00080 -2.38278 D41 0.75616 -0.00004 0.00167 -0.00209 -0.00042 0.75574 D42 1.88957 0.00002 0.00258 -0.00102 0.00156 1.89112 D43 -1.25388 0.00000 0.00189 -0.00155 0.00034 -1.25354 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006899 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-1.515691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303257 -0.553386 0.826561 2 6 0 1.540459 0.069686 0.226011 3 6 0 1.284835 1.505682 -0.259962 4 6 0 0.474570 2.299632 0.773924 5 6 0 -0.893563 1.643839 1.022410 6 6 0 -0.784952 0.144885 1.166937 7 1 0 2.236349 2.007684 -0.474398 8 1 0 2.352694 0.062530 0.970722 9 1 0 1.902052 -0.551799 -0.605148 10 1 0 0.317853 -1.632144 0.979928 11 1 0 1.034764 2.334414 1.718851 12 1 0 0.342570 3.338516 0.447332 13 1 0 -1.359049 2.069980 1.922158 14 1 0 -1.582231 1.883331 0.196123 15 1 0 -1.650450 -0.376259 1.575320 16 1 0 0.725353 1.472238 -1.205358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509818 0.000000 3 C 2.526616 1.537400 0.000000 4 C 2.858641 2.531597 1.534863 0.000000 5 C 2.509688 3.006106 2.531597 1.537400 0.000000 6 C 1.337025 2.509688 2.858641 2.526616 1.509818 7 H 3.462430 2.175010 1.096981 2.178855 3.488434 8 H 2.144837 1.101985 2.176601 2.927576 3.611287 9 H 2.146145 1.099008 2.175624 3.474219 3.909634 10 H 1.089704 2.226968 3.509749 3.940287 3.493051 11 H 3.109770 2.759219 2.159868 1.099051 2.163415 12 H 3.910532 3.488434 2.178855 1.096981 2.175010 13 H 3.293273 3.909634 3.474219 2.175624 1.099008 14 H 3.144854 3.611287 2.927576 2.176601 1.101985 15 H 2.099758 3.493051 3.940287 3.509749 2.226968 16 H 2.900002 2.163415 1.099051 2.159868 2.759219 6 7 8 9 10 6 C 0.000000 7 H 3.910532 0.000000 8 H 3.144854 2.426011 0.000000 9 H 3.293273 2.584531 1.750384 0.000000 10 H 2.099758 4.363948 2.648128 2.487830 0.000000 11 H 2.900002 2.522083 2.730951 3.805704 4.097994 12 H 3.462430 2.491406 3.878997 4.321371 4.999174 13 H 2.146145 4.321371 4.325751 4.888331 4.171993 14 H 2.144837 3.878997 4.404424 4.325751 4.072252 15 H 1.089704 4.999174 4.072252 4.171993 2.409556 16 H 3.109770 1.761850 3.061183 2.416940 3.818209 11 12 13 14 15 11 H 0.000000 12 H 1.761850 0.000000 13 H 2.416940 2.584531 0.000000 14 H 3.061183 2.426011 1.750384 0.000000 15 H 3.818209 4.363948 2.487830 2.648128 0.000000 16 H 3.064324 2.522083 3.805704 2.730951 4.097994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.005210 0.668492 1.306092 2 6 0 0.005210 1.503044 0.047933 3 6 0 0.371394 0.671578 -1.192297 4 6 0 -0.371394 -0.671578 -1.192297 5 6 0 -0.005210 -1.503044 0.047933 6 6 0 0.005210 -0.668492 1.306092 7 1 0 0.149315 1.236722 -2.105895 8 1 0 -0.983121 1.970587 -0.089819 9 1 0 0.709155 2.339027 0.163754 10 1 0 -0.019168 1.204625 2.254681 11 1 0 -1.454109 -0.482790 -1.193090 12 1 0 -0.149315 -1.236722 -2.105895 13 1 0 -0.709155 -2.339027 0.163754 14 1 0 0.983121 -1.970587 -0.089819 15 1 0 0.019168 -1.204625 2.254681 16 1 0 1.454109 0.482790 -1.193090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145722 4.5251301 2.5411811 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1508950759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758159. SCF Done: E(RB3LYP) = -234.648288520 A.U. after 7 cycles Convg = 0.2722D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463255. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 6.37D+01 5.76D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.40D+01 1.39D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.16D-01 9.85D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.77D-03 7.81D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.25D-06 3.61D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.43D-09 1.22D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 8.77D-12 4.28D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-14 1.21D-08. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 59.42 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 0.000001070 -0.000001976 0.000003236 2 6 -0.000000476 -0.000001580 -0.000001586 3 6 0.000008283 0.000000298 -0.000000257 4 6 -0.000004657 0.000006520 -0.000002137 5 6 -0.000000489 -0.000000235 0.000002223 6 6 -0.000002994 -0.000001642 -0.000001966 7 1 0.000000355 0.000000301 0.000000856 8 1 -0.000000015 0.000000183 -0.000000195 9 1 -0.000000203 -0.000000809 0.000001227 10 1 0.000000211 -0.000000014 0.000000725 11 1 -0.000001635 0.000000744 -0.000000633 12 1 -0.000000212 -0.000000031 -0.000000951 13 1 -0.000000816 -0.000001108 -0.000000554 14 1 0.000000199 0.000000163 0.000000073 15 1 -0.000000329 -0.000000208 -0.000000647 16 1 0.000001708 -0.000000607 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008283 RMS 0.000002010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005539 RMS 0.000001116 Search for a local minimum. Step number 5 out of a maximum of 99 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= -1.53D-06 DEPred=-1.52D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.4893D+00 5.3070D-02 Trust test= 1.01D+00 RLast= 1.77D-02 DXMaxT set to 8.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.00439 0.00904 0.01365 0.01735 Eigenvalues --- 0.02913 0.03202 0.04071 0.04076 0.04226 Eigenvalues --- 0.04423 0.04760 0.05748 0.06191 0.07139 Eigenvalues --- 0.07654 0.08067 0.08277 0.09283 0.10334 Eigenvalues --- 0.10473 0.11893 0.12508 0.17788 0.20033 Eigenvalues --- 0.21012 0.25574 0.25710 0.26208 0.29685 Eigenvalues --- 0.29767 0.32009 0.32074 0.32724 0.32875 Eigenvalues --- 0.33367 0.33386 0.33594 0.34014 0.35332 Eigenvalues --- 0.35352 0.59112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.04141483D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01922 -0.01793 -0.00129 Iteration 1 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.23D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85314 0.00000 0.00001 -0.00001 0.00000 2.85314 R2 2.52661 0.00000 0.00001 -0.00001 0.00000 2.52661 R3 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R4 2.90526 0.00000 0.00001 0.00000 0.00001 2.90528 R5 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 R6 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R7 2.90047 0.00001 0.00001 0.00001 0.00002 2.90049 R8 2.07299 0.00000 0.00000 0.00000 0.00000 2.07299 R9 2.07691 0.00000 0.00000 0.00000 0.00000 2.07690 R10 2.90526 0.00000 0.00001 0.00000 0.00001 2.90528 R11 2.07691 0.00000 0.00000 0.00000 0.00000 2.07690 R12 2.07299 0.00000 0.00000 0.00000 0.00000 2.07299 R13 2.85314 0.00000 0.00001 -0.00001 0.00000 2.85314 R14 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R15 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 R16 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 A1 2.15637 0.00000 0.00000 0.00001 0.00001 2.15638 A2 2.04153 0.00000 0.00000 0.00000 -0.00001 2.04152 A3 2.08528 0.00000 0.00001 -0.00001 0.00000 2.08528 A4 1.95513 0.00000 0.00003 -0.00001 0.00003 1.95516 A5 1.90974 0.00000 0.00000 0.00000 0.00000 1.90975 A6 1.91459 0.00000 -0.00003 0.00001 -0.00002 1.91457 A7 1.92009 0.00000 0.00001 0.00000 0.00000 1.92010 A8 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A9 1.83890 0.00000 -0.00001 0.00000 -0.00001 1.83890 A10 1.93693 0.00000 0.00003 0.00001 0.00004 1.93697 A11 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A12 1.90512 0.00000 0.00000 -0.00001 -0.00001 1.90510 A13 1.93142 0.00000 -0.00001 0.00000 -0.00002 1.93141 A14 1.90332 0.00000 -0.00001 0.00000 -0.00001 1.90332 A15 1.86224 0.00000 0.00000 0.00000 0.00000 1.86223 A16 1.93693 0.00000 0.00003 0.00001 0.00004 1.93697 A17 1.90332 0.00000 -0.00001 0.00000 -0.00001 1.90332 A18 1.93142 0.00000 -0.00001 0.00000 -0.00002 1.93141 A19 1.90512 0.00000 0.00000 -0.00001 -0.00001 1.90510 A20 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A21 1.86224 0.00000 0.00000 0.00000 0.00000 1.86223 A22 1.95513 0.00000 0.00003 -0.00001 0.00003 1.95516 A23 1.92180 0.00000 -0.00001 0.00000 -0.00001 1.92179 A24 1.92009 0.00000 0.00001 0.00000 0.00000 1.92010 A25 1.91459 0.00000 -0.00003 0.00001 -0.00002 1.91457 A26 1.90974 0.00000 0.00000 0.00000 0.00000 1.90975 A27 1.83890 0.00000 -0.00001 0.00000 -0.00001 1.83890 A28 2.15637 0.00000 0.00000 0.00001 0.00001 2.15638 A29 2.08528 0.00000 0.00001 -0.00001 0.00000 2.08528 A30 2.04153 0.00000 0.00000 0.00000 -0.00001 2.04152 D1 -0.24303 0.00000 0.00007 0.00000 0.00007 -0.24296 D2 1.89112 0.00000 0.00010 -0.00001 0.00009 1.89122 D3 -2.38278 0.00000 0.00008 -0.00001 0.00008 -2.38271 D4 2.89549 0.00000 0.00003 0.00001 0.00004 2.89553 D5 -1.25354 0.00000 0.00006 0.00000 0.00006 -1.25348 D6 0.75574 0.00000 0.00004 0.00000 0.00004 0.75578 D7 -0.02690 0.00000 -0.00006 0.00001 -0.00005 -0.02695 D8 3.11783 0.00000 -0.00002 0.00000 -0.00002 3.11782 D9 3.11783 0.00000 -0.00002 0.00000 -0.00002 3.11782 D10 -0.02062 0.00000 0.00003 -0.00001 0.00002 -0.02060 D11 0.77023 0.00000 -0.00010 -0.00001 -0.00011 0.77012 D12 2.91571 0.00000 -0.00010 -0.00001 -0.00010 2.91560 D13 -1.32796 0.00000 -0.00011 -0.00001 -0.00012 -1.32807 D14 -1.35801 0.00000 -0.00013 -0.00001 -0.00014 -1.35815 D15 0.78746 0.00000 -0.00013 0.00000 -0.00013 0.78733 D16 2.82698 0.00000 -0.00014 -0.00001 -0.00014 2.82684 D17 2.90588 0.00000 -0.00012 -0.00001 -0.00012 2.90576 D18 -1.23183 0.00000 -0.00012 0.00000 -0.00012 -1.23194 D19 0.80769 0.00000 -0.00012 -0.00001 -0.00013 0.80756 D20 -1.05538 0.00000 0.00013 0.00002 0.00014 -1.05524 D21 1.04387 0.00000 0.00014 0.00001 0.00015 1.04402 D22 3.08717 0.00000 0.00012 0.00001 0.00013 3.08730 D23 3.08717 0.00000 0.00012 0.00001 0.00013 3.08730 D24 -1.09676 0.00000 0.00013 0.00000 0.00013 -1.09663 D25 0.94654 0.00000 0.00011 0.00000 0.00011 0.94665 D26 1.04387 0.00000 0.00014 0.00001 0.00015 1.04402 D27 -3.14007 0.00000 0.00015 0.00000 0.00015 -3.13992 D28 -1.09676 0.00000 0.00013 0.00000 0.00013 -1.09663 D29 0.77023 0.00000 -0.00010 -0.00001 -0.00011 0.77012 D30 2.90588 0.00000 -0.00012 -0.00001 -0.00012 2.90576 D31 -1.35801 0.00000 -0.00013 -0.00001 -0.00014 -1.35815 D32 -1.32796 0.00000 -0.00011 -0.00001 -0.00012 -1.32807 D33 0.80769 0.00000 -0.00012 -0.00001 -0.00013 0.80756 D34 2.82698 0.00000 -0.00014 -0.00001 -0.00014 2.82684 D35 2.91571 0.00000 -0.00010 -0.00001 -0.00010 2.91560 D36 -1.23183 0.00000 -0.00012 0.00000 -0.00012 -1.23194 D37 0.78746 0.00000 -0.00013 0.00000 -0.00013 0.78733 D38 -0.24303 0.00000 0.00007 0.00000 0.00007 -0.24296 D39 2.89549 0.00000 0.00003 0.00001 0.00004 2.89553 D40 -2.38278 0.00000 0.00008 -0.00001 0.00008 -2.38271 D41 0.75574 0.00000 0.00004 0.00000 0.00004 0.75578 D42 1.89112 0.00000 0.00010 -0.00001 0.00009 1.89122 D43 -1.25354 0.00000 0.00006 0.00000 0.00006 -1.25348 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.543328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R5 R(2,8) 1.102 -DE/DX = 0.0 ! ! R6 R(2,9) 1.099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R8 R(3,7) 1.097 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0991 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5374 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0991 -DE/DX = 0.0 ! ! R12 R(4,12) 1.097 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5098 -DE/DX = 0.0 ! ! R14 R(5,13) 1.099 -DE/DX = 0.0 ! ! R15 R(5,14) 1.102 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.551 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.9711 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.4776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.021 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.4203 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.6979 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.0131 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.1112 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.3615 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.9779 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.1821 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.1551 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.6624 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.0524 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.6982 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.9779 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.0524 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.6624 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.1551 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.1821 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.6982 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.021 -DE/DX = 0.0 ! ! A23 A(4,5,13) 110.1112 -DE/DX = 0.0 ! ! A24 A(4,5,14) 110.0131 -DE/DX = 0.0 ! ! A25 A(6,5,13) 109.6979 -DE/DX = 0.0 ! ! A26 A(6,5,14) 109.4203 -DE/DX = 0.0 ! ! A27 A(13,5,14) 105.3615 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.551 -DE/DX = 0.0 ! ! A29 A(1,6,15) 119.4776 -DE/DX = 0.0 ! ! A30 A(5,6,15) 116.9711 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.9246 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 108.3535 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -136.5234 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 165.8995 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -71.8225 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 43.3007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.5414 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 178.6387 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 178.6387 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -1.1812 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.131 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 167.0578 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.0863 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -77.8085 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.1183 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 161.9743 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 166.4947 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.5785 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 46.2775 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -60.469 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 59.8093 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 176.8818 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 176.8818 -DE/DX = 0.0 ! ! D24 D(7,3,4,11) -62.8399 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 54.2326 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 59.8093 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -179.9125 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) -62.8399 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.131 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 166.4947 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -77.8085 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -76.0863 -DE/DX = 0.0 ! ! D33 D(11,4,5,13) 46.2775 -DE/DX = 0.0 ! ! D34 D(11,4,5,14) 161.9743 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 167.0578 -DE/DX = 0.0 ! ! D36 D(12,4,5,13) -70.5785 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 45.1183 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -13.9246 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 165.8995 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -136.5234 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 43.3007 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 108.3535 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -71.8225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303257 -0.553386 0.826561 2 6 0 1.540459 0.069686 0.226011 3 6 0 1.284835 1.505682 -0.259962 4 6 0 0.474570 2.299632 0.773924 5 6 0 -0.893563 1.643839 1.022410 6 6 0 -0.784952 0.144885 1.166937 7 1 0 2.236349 2.007684 -0.474398 8 1 0 2.352694 0.062530 0.970722 9 1 0 1.902052 -0.551799 -0.605148 10 1 0 0.317853 -1.632144 0.979928 11 1 0 1.034764 2.334414 1.718851 12 1 0 0.342570 3.338516 0.447332 13 1 0 -1.359049 2.069980 1.922158 14 1 0 -1.582231 1.883331 0.196123 15 1 0 -1.650450 -0.376259 1.575320 16 1 0 0.725353 1.472238 -1.205358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509818 0.000000 3 C 2.526616 1.537400 0.000000 4 C 2.858641 2.531597 1.534863 0.000000 5 C 2.509688 3.006106 2.531597 1.537400 0.000000 6 C 1.337025 2.509688 2.858641 2.526616 1.509818 7 H 3.462430 2.175010 1.096981 2.178855 3.488434 8 H 2.144837 1.101985 2.176601 2.927576 3.611287 9 H 2.146145 1.099008 2.175624 3.474219 3.909634 10 H 1.089704 2.226968 3.509749 3.940287 3.493051 11 H 3.109770 2.759219 2.159868 1.099051 2.163415 12 H 3.910532 3.488434 2.178855 1.096981 2.175010 13 H 3.293273 3.909634 3.474219 2.175624 1.099008 14 H 3.144854 3.611287 2.927576 2.176601 1.101985 15 H 2.099758 3.493051 3.940287 3.509749 2.226968 16 H 2.900002 2.163415 1.099051 2.159868 2.759219 6 7 8 9 10 6 C 0.000000 7 H 3.910532 0.000000 8 H 3.144854 2.426011 0.000000 9 H 3.293273 2.584531 1.750384 0.000000 10 H 2.099758 4.363948 2.648128 2.487830 0.000000 11 H 2.900002 2.522083 2.730951 3.805704 4.097994 12 H 3.462430 2.491406 3.878997 4.321371 4.999174 13 H 2.146145 4.321371 4.325751 4.888331 4.171993 14 H 2.144837 3.878997 4.404424 4.325751 4.072252 15 H 1.089704 4.999174 4.072252 4.171993 2.409556 16 H 3.109770 1.761850 3.061183 2.416940 3.818209 11 12 13 14 15 11 H 0.000000 12 H 1.761850 0.000000 13 H 2.416940 2.584531 0.000000 14 H 3.061183 2.426011 1.750384 0.000000 15 H 3.818209 4.363948 2.487830 2.648128 0.000000 16 H 3.064324 2.522083 3.805704 2.730951 4.097994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.005210 0.668492 1.306092 2 6 0 0.005210 1.503044 0.047933 3 6 0 0.371394 0.671578 -1.192297 4 6 0 -0.371394 -0.671578 -1.192297 5 6 0 -0.005210 -1.503044 0.047933 6 6 0 0.005210 -0.668492 1.306092 7 1 0 0.149315 1.236722 -2.105895 8 1 0 -0.983121 1.970587 -0.089819 9 1 0 0.709155 2.339027 0.163754 10 1 0 -0.019168 1.204625 2.254681 11 1 0 -1.454109 -0.482790 -1.193090 12 1 0 -0.149315 -1.236722 -2.105895 13 1 0 -0.709155 -2.339027 0.163754 14 1 0 0.983121 -1.970587 -0.089819 15 1 0 0.019168 -1.204625 2.254681 16 1 0 1.454109 0.482790 -1.193090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7145722 4.5251301 2.5411811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17979 -10.17979 -10.17647 -10.17626 -10.17486 Alpha occ. eigenvalues -- -10.17401 -0.82297 -0.73363 -0.73190 -0.61245 Alpha occ. eigenvalues -- -0.59193 -0.50409 -0.48522 -0.44100 -0.41970 Alpha occ. eigenvalues -- -0.39998 -0.38137 -0.37417 -0.37189 -0.32252 Alpha occ. eigenvalues -- -0.31092 -0.29922 -0.23346 Alpha virt. eigenvalues -- 0.03418 0.09207 0.13073 0.13695 0.14143 Alpha virt. eigenvalues -- 0.16817 0.16906 0.17226 0.18765 0.19570 Alpha virt. eigenvalues -- 0.20069 0.24043 0.24090 0.26102 0.26507 Alpha virt. eigenvalues -- 0.34503 0.44047 0.50300 0.52592 0.54489 Alpha virt. eigenvalues -- 0.56730 0.58099 0.59615 0.62308 0.63187 Alpha virt. eigenvalues -- 0.65798 0.67601 0.67856 0.72330 0.73308 Alpha virt. eigenvalues -- 0.78614 0.81911 0.83196 0.85702 0.86073 Alpha virt. eigenvalues -- 0.87097 0.89932 0.90834 0.91599 0.93448 Alpha virt. eigenvalues -- 0.95815 0.96278 0.96777 1.00756 1.10240 Alpha virt. eigenvalues -- 1.12364 1.19894 1.27327 1.43165 1.43588 Alpha virt. eigenvalues -- 1.47216 1.53238 1.63021 1.64299 1.69993 Alpha virt. eigenvalues -- 1.73189 1.82050 1.85077 1.90264 1.91617 Alpha virt. eigenvalues -- 1.94229 1.95890 1.97506 2.02497 2.10815 Alpha virt. eigenvalues -- 2.14637 2.17246 2.18085 2.28866 2.35821 Alpha virt. eigenvalues -- 2.36008 2.39004 2.40680 2.48339 2.52738 Alpha virt. eigenvalues -- 2.56678 2.58086 2.68209 2.69282 2.88621 Alpha virt. eigenvalues -- 3.01651 4.11991 4.19900 4.22272 4.41239 Alpha virt. eigenvalues -- 4.47967 4.59012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848979 0.376775 -0.038248 -0.014380 -0.035370 0.713859 2 C 0.376775 5.036162 0.373834 -0.038631 -0.029231 -0.035370 3 C -0.038248 0.373834 4.996559 0.376896 -0.038631 -0.014380 4 C -0.014380 -0.038631 0.376896 4.996559 0.373834 -0.038248 5 C -0.035370 -0.029231 -0.038631 0.373834 5.036162 0.376775 6 C 0.713859 -0.035370 -0.014380 -0.038248 0.376775 4.848979 7 H 0.004197 -0.032385 0.368701 -0.033814 0.004588 0.000445 8 H -0.034930 0.361228 -0.031859 -0.005595 0.001104 -0.003106 9 H -0.034212 0.368072 -0.034490 0.005282 0.000156 0.001911 10 H 0.361037 -0.055102 0.004605 -0.000158 0.006577 -0.040033 11 H 0.000804 -0.003852 -0.043685 0.377951 -0.039928 -0.002193 12 H 0.000445 0.004588 -0.033814 0.368701 -0.032385 0.004197 13 H 0.001911 0.000156 0.005282 -0.034490 0.368072 -0.034212 14 H -0.003106 0.001104 -0.005595 -0.031859 0.361228 -0.034930 15 H -0.040033 0.006577 -0.000158 0.004605 -0.055102 0.361037 16 H -0.002193 -0.039928 0.377951 -0.043685 -0.003852 0.000804 7 8 9 10 11 12 1 C 0.004197 -0.034930 -0.034212 0.361037 0.000804 0.000445 2 C -0.032385 0.361228 0.368072 -0.055102 -0.003852 0.004588 3 C 0.368701 -0.031859 -0.034490 0.004605 -0.043685 -0.033814 4 C -0.033814 -0.005595 0.005282 -0.000158 0.377951 0.368701 5 C 0.004588 0.001104 0.000156 0.006577 -0.039928 -0.032385 6 C 0.000445 -0.003106 0.001911 -0.040033 -0.002193 0.004197 7 H 0.609811 -0.005357 -0.000926 -0.000142 -0.003701 -0.003203 8 H -0.005357 0.606908 -0.040501 0.001336 0.003193 -0.000141 9 H -0.000926 -0.040501 0.605436 -0.003236 0.000075 -0.000140 10 H -0.000142 0.001336 -0.003236 0.618455 -0.000067 0.000010 11 H -0.003701 0.003193 0.000075 -0.000067 0.607784 -0.037260 12 H -0.003203 -0.000141 -0.000140 0.000010 -0.037260 0.609811 13 H -0.000140 0.000087 -0.000005 -0.000155 -0.005932 -0.000926 14 H -0.000141 -0.000058 0.000087 -0.000204 0.005587 -0.005357 15 H 0.000010 -0.000204 -0.000155 -0.009901 -0.000047 -0.000142 16 H -0.037260 0.005587 -0.005932 -0.000047 0.005996 -0.003701 13 14 15 16 1 C 0.001911 -0.003106 -0.040033 -0.002193 2 C 0.000156 0.001104 0.006577 -0.039928 3 C 0.005282 -0.005595 -0.000158 0.377951 4 C -0.034490 -0.031859 0.004605 -0.043685 5 C 0.368072 0.361228 -0.055102 -0.003852 6 C -0.034212 -0.034930 0.361037 0.000804 7 H -0.000140 -0.000141 0.000010 -0.037260 8 H 0.000087 -0.000058 -0.000204 0.005587 9 H -0.000005 0.000087 -0.000155 -0.005932 10 H -0.000155 -0.000204 -0.009901 -0.000047 11 H -0.005932 0.005587 -0.000047 0.005996 12 H -0.000926 -0.005357 -0.000142 -0.003701 13 H 0.605436 -0.040501 -0.003236 0.000075 14 H -0.040501 0.606908 0.001336 0.003193 15 H -0.003236 0.001336 0.618455 -0.000067 16 H 0.000075 0.003193 -0.000067 0.607784 Mulliken atomic charges: 1 1 C -0.105535 2 C -0.293997 3 C -0.262969 4 C -0.262969 5 C -0.293997 6 C -0.105535 7 H 0.129316 8 H 0.142304 9 H 0.138579 10 H 0.117027 11 H 0.135275 12 H 0.129316 13 H 0.138579 14 H 0.142304 15 H 0.117027 16 H 0.135275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011492 2 C -0.013114 3 C 0.001622 4 C 0.001622 5 C -0.013114 6 C 0.011492 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.003531 2 C 0.116236 3 C 0.113481 4 C 0.113481 5 C 0.116236 6 C 0.003531 7 H -0.055585 8 H -0.056050 9 H -0.051513 10 H -0.020142 11 H -0.049959 12 H -0.055585 13 H -0.051513 14 H -0.056050 15 H -0.020142 16 H -0.049959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016611 2 C 0.008674 3 C 0.007937 4 C 0.007937 5 C 0.008674 6 C -0.016611 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 553.4685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2278 Tot= 0.2278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8980 YY= -36.6827 ZZ= -37.7137 XY= -0.0811 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1332 YY= 1.0821 ZZ= 0.0511 XY= -0.0811 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1472 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1807 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4666 XYZ= 0.5233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.0930 YYYY= -345.5652 ZZZZ= -320.9685 XXXY= -11.1922 XXXZ= 0.0000 YYYX= -8.5639 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5752 XXZZ= -73.2366 YYZZ= -109.1322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3326 N-N= 2.361508950759D+02 E-N=-1.014546773736D+03 KE= 2.322650762474D+02 Symmetry A KE= 1.176327357250D+02 Symmetry B KE= 1.146323405225D+02 Exact polarizability: 45.339 0.235 71.997 0.000 0.000 60.934 Approx polarizability: 66.844 -1.354 106.130 0.000 0.000 78.159 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -24.8909 -16.5282 -0.0009 -0.0004 -0.0004 17.2122 Low frequencies --- 169.7115 280.9164 401.2554 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 B A A Frequencies -- 169.5350 280.9144 401.2503 Red. masses -- 1.7650 1.8452 1.9351 Frc consts -- 0.0299 0.0858 0.1836 IR Inten -- 0.3184 0.0718 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.09 0.00 -0.03 0.18 0.00 0.03 2 6 0.14 0.01 0.01 -0.05 -0.01 -0.04 -0.04 -0.06 -0.02 3 6 -0.06 -0.01 -0.05 0.12 -0.07 0.06 0.03 -0.02 -0.01 4 6 -0.06 -0.01 0.05 -0.12 0.07 0.06 -0.03 0.02 -0.01 5 6 0.14 0.01 -0.01 0.05 0.01 -0.04 0.04 0.06 -0.02 6 6 -0.09 -0.01 0.00 0.09 0.00 -0.03 -0.18 0.00 0.03 7 1 -0.19 0.01 -0.01 0.42 -0.08 -0.01 0.10 0.00 -0.01 8 1 0.26 0.28 0.04 -0.06 -0.09 -0.19 -0.21 -0.39 0.03 9 1 0.35 -0.17 0.05 -0.11 0.04 0.01 -0.31 0.18 -0.14 10 1 -0.27 -0.01 -0.01 -0.16 0.00 -0.03 0.31 0.03 0.02 11 1 -0.07 -0.03 0.22 -0.09 0.27 0.32 -0.03 0.06 0.05 12 1 -0.19 0.01 0.01 -0.42 0.08 -0.01 -0.10 0.00 -0.01 13 1 0.35 -0.17 -0.05 0.11 -0.04 0.01 0.31 -0.18 -0.14 14 1 0.26 0.28 -0.04 0.06 0.09 -0.19 0.21 0.39 0.03 15 1 -0.27 -0.01 0.01 0.16 0.00 -0.03 -0.31 -0.03 0.02 16 1 -0.07 -0.03 -0.22 0.09 -0.27 0.32 0.03 -0.06 0.05 4 5 6 B A B Frequencies -- 460.1003 502.3809 657.6583 Red. masses -- 2.3308 4.3811 1.3193 Frc consts -- 0.2907 0.6515 0.3362 IR Inten -- 1.1236 0.0205 20.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.08 0.11 0.01 -0.19 0.04 0.06 0.06 2 6 0.01 0.04 0.08 -0.02 0.26 -0.01 0.03 -0.03 0.04 3 6 -0.07 -0.12 0.14 -0.04 0.06 0.17 0.00 -0.03 0.02 4 6 -0.07 -0.12 -0.14 0.04 -0.06 0.17 0.00 -0.03 -0.02 5 6 0.01 0.04 -0.08 0.02 -0.26 -0.01 0.03 -0.03 -0.04 6 6 0.02 0.09 -0.08 -0.11 -0.01 -0.19 0.04 0.06 -0.06 7 1 0.26 -0.05 0.10 0.04 -0.17 0.02 -0.14 0.02 0.08 8 1 0.09 0.22 0.09 -0.05 0.23 0.10 -0.09 -0.28 0.06 9 1 0.18 -0.08 -0.06 -0.01 0.25 -0.04 -0.17 0.16 -0.11 10 1 0.09 0.02 0.12 0.21 -0.17 -0.09 -0.53 0.02 0.08 11 1 -0.10 -0.29 -0.37 0.03 -0.10 0.31 0.01 0.02 0.14 12 1 0.26 -0.05 -0.10 -0.04 0.17 0.02 -0.14 0.02 -0.08 13 1 0.18 -0.08 0.06 0.01 -0.25 -0.04 -0.17 0.16 0.11 14 1 0.09 0.22 -0.09 0.05 -0.23 0.10 -0.09 -0.28 -0.06 15 1 0.09 0.02 -0.12 -0.21 0.17 -0.09 -0.53 0.02 -0.08 16 1 -0.10 -0.29 0.37 -0.03 0.10 0.31 0.01 0.02 -0.14 7 8 9 B A A Frequencies -- 734.4752 828.9547 836.5240 Red. masses -- 1.6333 2.7782 1.5816 Frc consts -- 0.5191 1.1248 0.6521 IR Inten -- 7.3063 0.2403 0.7201 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.10 -0.01 -0.02 -0.13 -0.04 0.01 0.01 2 6 0.01 0.03 -0.05 0.05 -0.15 -0.02 0.08 0.09 0.02 3 6 -0.06 0.05 0.01 -0.04 -0.08 0.17 0.09 0.04 -0.01 4 6 -0.06 0.05 -0.01 0.04 0.08 0.17 -0.09 -0.04 -0.01 5 6 0.01 0.03 0.05 -0.05 0.15 -0.02 -0.08 -0.09 0.02 6 6 0.07 -0.07 0.10 0.01 0.02 -0.13 0.04 -0.01 0.01 7 1 0.31 0.03 -0.09 -0.43 -0.12 0.24 -0.18 0.04 0.05 8 1 -0.02 0.01 0.14 0.01 -0.26 -0.12 -0.07 -0.28 -0.17 9 1 0.01 0.03 -0.05 -0.04 -0.07 -0.05 -0.25 0.35 0.11 10 1 -0.44 0.01 -0.15 -0.05 -0.02 -0.14 -0.10 -0.06 0.05 11 1 -0.09 -0.17 -0.30 0.03 -0.02 -0.21 -0.08 -0.02 -0.33 12 1 0.31 0.03 0.09 0.43 0.12 0.24 0.18 -0.04 0.05 13 1 0.01 0.03 0.05 0.04 0.07 -0.05 0.25 -0.35 0.11 14 1 -0.02 0.01 -0.14 -0.01 0.26 -0.12 0.07 0.28 -0.17 15 1 -0.44 0.01 0.15 0.05 0.02 -0.14 0.10 0.06 0.05 16 1 -0.09 -0.17 0.30 -0.03 0.02 -0.21 0.08 0.02 -0.33 10 11 12 B A B Frequencies -- 887.9453 916.4866 943.5943 Red. masses -- 2.4348 2.4567 1.3961 Frc consts -- 1.1311 1.2158 0.7324 IR Inten -- 3.9259 0.4987 3.4283 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.10 -0.01 0.05 0.15 0.06 0.01 -0.01 2 6 -0.03 0.17 0.01 0.00 0.09 -0.14 -0.10 0.00 0.01 3 6 0.03 -0.06 -0.12 -0.06 -0.10 0.05 0.05 -0.03 0.02 4 6 0.03 -0.06 0.12 0.06 0.10 0.05 0.05 -0.03 -0.02 5 6 -0.03 0.17 -0.01 0.00 -0.09 -0.14 -0.10 0.00 -0.01 6 6 0.01 -0.07 -0.10 0.01 -0.05 0.15 0.06 0.01 0.01 7 1 0.07 -0.32 -0.29 -0.21 -0.32 -0.06 -0.17 -0.13 0.01 8 1 -0.06 0.10 0.03 0.02 0.07 -0.27 0.04 0.32 0.16 9 1 -0.05 0.19 0.00 0.05 0.08 -0.39 0.19 -0.24 -0.03 10 1 -0.09 -0.33 0.24 0.03 0.13 0.11 -0.23 0.03 -0.03 11 1 0.02 -0.09 0.02 0.06 0.07 -0.08 0.12 0.38 -0.03 12 1 0.07 -0.32 0.29 0.21 0.32 -0.06 -0.17 -0.13 -0.01 13 1 -0.05 0.19 0.00 -0.05 -0.08 -0.39 0.19 -0.24 0.03 14 1 -0.06 0.10 -0.03 -0.02 -0.07 -0.27 0.04 0.32 -0.16 15 1 -0.09 -0.33 -0.24 -0.03 -0.13 0.11 -0.23 0.03 0.03 16 1 0.02 -0.09 -0.02 -0.06 -0.07 -0.08 0.12 0.38 0.03 13 14 15 A B B Frequencies -- 1001.5580 1023.2373 1056.0194 Red. masses -- 1.1893 3.0114 1.6280 Frc consts -- 0.7029 1.8577 1.0697 IR Inten -- 0.0116 1.0877 3.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.01 0.07 0.16 -0.01 0.05 -0.07 2 6 -0.01 -0.01 0.00 -0.04 -0.16 -0.03 0.00 -0.01 0.12 3 6 0.01 0.00 0.00 -0.01 0.10 -0.15 0.01 -0.03 -0.08 4 6 -0.01 0.00 0.00 -0.01 0.10 0.15 0.01 -0.03 0.08 5 6 0.01 0.01 0.00 -0.04 -0.16 0.03 0.00 -0.01 -0.12 6 6 0.09 0.00 0.00 0.01 0.07 -0.16 -0.01 0.05 0.07 7 1 -0.02 0.01 0.01 0.36 0.08 -0.25 0.06 -0.17 -0.17 8 1 0.01 0.02 -0.09 0.06 0.08 0.07 -0.05 -0.05 0.34 9 1 -0.01 -0.02 0.07 0.13 -0.29 -0.07 -0.10 0.03 0.42 10 1 0.69 -0.02 0.01 -0.07 0.04 0.17 0.04 0.25 -0.18 11 1 -0.01 -0.01 -0.02 -0.04 -0.11 -0.20 0.00 -0.10 0.00 12 1 0.02 -0.01 0.01 0.36 0.08 0.25 0.06 -0.17 0.17 13 1 0.01 0.02 0.07 0.13 -0.29 0.07 -0.10 0.03 -0.42 14 1 -0.01 -0.02 -0.09 0.06 0.08 -0.07 -0.05 -0.05 -0.34 15 1 -0.69 0.02 0.01 -0.07 0.04 -0.17 0.04 0.25 0.18 16 1 0.01 0.01 -0.02 -0.04 -0.11 0.20 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 1078.3738 1108.0140 1172.8509 Red. masses -- 2.0012 1.8278 1.0802 Frc consts -- 1.3711 1.3221 0.8755 IR Inten -- 0.1302 0.0036 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.08 0.00 0.01 0.01 0.00 0.01 2 6 -0.03 0.04 0.10 -0.12 0.01 -0.01 0.02 -0.01 -0.03 3 6 -0.03 -0.16 -0.07 0.12 -0.01 0.02 0.01 0.04 0.01 4 6 0.03 0.16 -0.07 -0.12 0.01 0.02 -0.01 -0.04 0.01 5 6 0.03 -0.04 0.10 0.12 -0.01 -0.01 -0.02 0.01 -0.03 6 6 0.00 0.02 -0.04 -0.08 0.00 0.01 -0.01 0.00 0.01 7 1 -0.08 -0.38 -0.20 -0.21 0.02 0.12 -0.04 -0.35 -0.22 8 1 -0.06 0.02 0.21 0.07 0.32 -0.29 0.00 -0.02 0.07 9 1 -0.05 0.03 0.20 0.11 -0.22 0.24 -0.06 -0.01 0.36 10 1 0.02 -0.22 0.07 -0.01 -0.01 0.02 0.00 0.38 -0.20 11 1 0.05 0.30 -0.17 -0.12 -0.05 -0.29 -0.01 -0.06 0.05 12 1 0.08 0.38 -0.20 0.21 -0.02 0.12 0.04 0.35 -0.22 13 1 0.05 -0.03 0.20 -0.11 0.22 0.24 0.06 0.01 0.36 14 1 0.06 -0.02 0.21 -0.07 -0.32 -0.29 0.00 0.02 0.07 15 1 -0.02 0.22 0.07 0.01 0.01 0.02 0.00 -0.38 -0.20 16 1 -0.05 -0.30 -0.17 0.12 0.05 -0.29 0.01 0.06 0.05 19 20 21 B A A Frequencies -- 1173.6359 1261.0295 1283.0301 Red. masses -- 1.1720 1.1970 1.2779 Frc consts -- 0.9511 1.1215 1.2394 IR Inten -- 3.8159 0.0925 0.9858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.02 0.04 -0.02 -0.03 -0.02 0.01 2 6 0.06 -0.01 -0.01 -0.02 0.03 0.03 -0.01 -0.02 -0.03 3 6 -0.02 0.00 0.00 0.03 -0.05 0.00 0.10 0.02 0.01 4 6 -0.02 0.00 0.00 -0.03 0.05 0.00 -0.10 -0.02 0.01 5 6 0.06 -0.01 0.01 0.02 -0.03 0.03 0.01 0.02 -0.03 6 6 -0.05 0.00 0.00 0.02 -0.04 -0.02 0.03 0.02 0.01 7 1 0.00 -0.13 -0.08 -0.03 0.21 0.17 -0.11 -0.24 -0.10 8 1 -0.06 -0.14 0.39 -0.06 0.06 0.30 -0.05 0.01 0.43 9 1 -0.01 0.09 -0.31 0.01 0.04 -0.20 0.06 -0.04 -0.25 10 1 0.14 0.01 0.00 0.03 0.44 -0.24 0.00 -0.19 0.10 11 1 0.04 0.33 -0.23 -0.03 0.08 -0.14 -0.14 -0.29 -0.01 12 1 0.00 -0.13 0.08 0.03 -0.21 0.17 0.11 0.24 -0.10 13 1 -0.01 0.09 0.31 -0.01 -0.04 -0.20 -0.06 0.04 -0.25 14 1 -0.06 -0.14 -0.39 0.06 -0.06 0.30 0.05 -0.01 0.43 15 1 0.14 0.01 0.00 -0.03 -0.44 -0.24 0.00 0.19 0.10 16 1 0.04 0.33 0.23 0.03 -0.08 -0.14 0.14 0.29 -0.01 22 23 24 B B B Frequencies -- 1306.7656 1368.9305 1391.1627 Red. masses -- 1.1671 1.3064 1.7500 Frc consts -- 1.1742 1.4424 1.9954 IR Inten -- 1.7765 0.9583 3.2861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.01 0.00 -0.06 2 6 -0.04 0.02 0.02 -0.01 -0.01 0.07 0.00 0.00 0.13 3 6 0.05 -0.01 -0.03 0.01 0.07 0.04 -0.02 -0.05 -0.10 4 6 0.05 -0.01 0.03 0.01 0.07 -0.04 -0.02 -0.05 0.10 5 6 -0.04 0.02 -0.02 -0.01 -0.01 -0.07 0.00 0.00 -0.13 6 6 -0.02 0.00 0.03 0.00 -0.03 -0.01 0.01 0.00 0.06 7 1 0.07 0.28 0.14 -0.08 -0.38 -0.21 0.10 0.25 0.05 8 1 -0.06 0.08 0.32 0.03 0.00 -0.19 0.07 -0.01 -0.43 9 1 0.06 -0.02 -0.36 0.06 -0.01 -0.35 0.02 0.05 -0.27 10 1 0.04 -0.03 -0.01 0.01 0.25 -0.15 -0.01 -0.04 -0.04 11 1 0.01 -0.28 0.25 -0.03 -0.18 0.10 0.03 0.25 -0.24 12 1 0.07 0.28 -0.14 -0.08 -0.38 0.21 0.10 0.25 -0.05 13 1 0.06 -0.02 0.36 0.06 -0.01 0.35 0.02 0.05 0.27 14 1 -0.06 0.08 -0.32 0.03 0.00 0.19 0.07 -0.01 0.43 15 1 0.04 -0.03 0.01 0.01 0.25 0.15 -0.01 -0.04 0.04 16 1 0.01 -0.28 -0.25 -0.03 -0.18 -0.10 0.03 0.25 0.24 25 26 27 A A B Frequencies -- 1392.3577 1405.2067 1438.1287 Red. masses -- 1.3766 1.5434 1.5110 Frc consts -- 1.5724 1.7956 1.8413 IR Inten -- 0.1463 1.3518 0.5660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 0.08 -0.11 2 6 -0.01 -0.01 -0.09 -0.02 -0.03 0.11 0.00 -0.04 0.03 3 6 -0.01 0.08 0.05 0.02 0.10 0.01 0.01 0.04 0.02 4 6 0.01 -0.08 0.05 -0.02 -0.10 0.01 0.01 0.04 -0.02 5 6 0.01 0.01 -0.09 0.02 0.03 0.11 0.00 -0.04 -0.03 6 6 0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.08 0.11 7 1 0.01 0.06 0.03 0.03 -0.26 -0.22 -0.08 -0.22 -0.11 8 1 -0.04 0.05 0.30 0.06 0.04 -0.24 0.01 -0.05 0.00 9 1 -0.02 -0.03 0.10 0.05 -0.01 -0.44 0.03 -0.06 -0.04 10 1 0.01 -0.11 0.07 0.00 0.09 -0.08 0.00 -0.57 0.26 11 1 0.11 0.53 -0.25 0.04 0.25 -0.13 -0.02 -0.11 -0.01 12 1 -0.01 -0.06 0.03 -0.03 0.26 -0.22 -0.08 -0.22 0.11 13 1 0.02 0.03 0.10 -0.05 0.01 -0.44 0.03 -0.06 0.04 14 1 0.04 -0.05 0.30 -0.06 -0.04 -0.24 0.01 -0.05 0.00 15 1 -0.01 0.11 0.07 0.00 -0.09 -0.08 0.00 -0.57 -0.26 16 1 -0.11 -0.53 -0.25 -0.04 -0.25 -0.13 -0.02 -0.11 0.01 28 29 30 A B B Frequencies -- 1505.0790 1512.6805 1521.3513 Red. masses -- 1.0923 1.0832 1.0903 Frc consts -- 1.4578 1.4604 1.4868 IR Inten -- 0.0010 3.5811 3.1292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.01 3 6 0.02 0.00 -0.02 0.00 0.00 0.01 -0.04 -0.01 0.04 4 6 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.04 -0.01 -0.04 5 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 -0.24 0.01 0.05 -0.01 -0.02 0.00 0.48 -0.05 -0.13 8 1 0.19 0.38 0.03 0.22 0.44 0.04 0.01 0.00 -0.02 9 1 -0.34 0.27 -0.03 -0.39 0.31 -0.05 -0.01 0.00 0.00 10 1 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.04 0.02 11 1 0.01 0.10 0.23 0.00 -0.01 0.00 0.02 0.26 0.42 12 1 0.24 -0.01 0.05 -0.01 -0.02 0.00 0.48 -0.05 0.13 13 1 0.34 -0.27 -0.03 -0.39 0.31 0.05 -0.01 0.00 0.00 14 1 -0.19 -0.38 0.03 0.22 0.44 -0.04 0.01 0.00 0.02 15 1 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 -0.04 -0.02 16 1 -0.01 -0.10 0.23 0.00 -0.01 0.00 0.02 0.26 -0.42 31 32 33 A A B Frequencies -- 1533.1088 1737.7622 3004.3322 Red. masses -- 1.1011 6.1412 1.0700 Frc consts -- 1.5249 10.9266 5.6904 IR Inten -- 0.8465 2.6482 67.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.48 -0.06 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.01 -0.04 0.03 0.00 3 6 -0.03 -0.02 0.04 0.00 0.02 0.00 0.01 0.00 0.00 4 6 0.03 0.02 0.04 0.00 -0.02 0.00 0.01 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.05 0.01 -0.04 0.03 0.00 6 6 0.00 0.00 0.00 0.00 -0.48 -0.06 0.00 0.00 0.00 7 1 0.42 -0.02 -0.08 0.03 -0.05 -0.05 0.00 0.02 -0.03 8 1 0.11 0.22 0.03 -0.06 -0.13 0.11 0.61 -0.27 0.09 9 1 -0.20 0.15 0.00 0.07 -0.14 0.20 -0.13 -0.13 -0.02 10 1 0.00 -0.02 0.01 0.01 -0.17 0.37 0.00 0.01 0.01 11 1 -0.02 -0.22 -0.38 0.01 0.01 -0.02 -0.09 0.02 0.00 12 1 -0.42 0.02 -0.08 -0.03 0.05 -0.05 0.00 0.02 0.03 13 1 0.20 -0.15 0.00 -0.07 0.14 0.20 -0.13 -0.13 0.02 14 1 -0.11 -0.22 0.03 0.06 0.13 0.11 0.61 -0.27 -0.09 15 1 0.00 0.02 0.01 -0.01 0.17 0.37 0.00 0.01 -0.01 16 1 0.02 0.22 -0.38 -0.01 -0.01 -0.02 -0.09 0.02 0.00 34 35 36 A A B Frequencies -- 3004.4245 3029.9327 3033.5104 Red. masses -- 1.0700 1.0699 1.0664 Frc consts -- 5.6904 5.7871 5.7818 IR Inten -- 0.0009 16.6926 10.5168 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 0.00 0.00 2 6 -0.04 0.03 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.03 0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.03 0.01 0.03 5 6 0.04 -0.03 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 -0.05 0.05 -0.11 0.17 0.09 -0.19 0.31 8 1 0.61 -0.28 0.09 0.03 -0.02 0.00 0.03 -0.02 0.01 9 1 -0.13 -0.13 -0.02 0.17 0.20 0.02 0.22 0.26 0.03 10 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 11 1 0.05 -0.01 0.00 0.61 -0.11 -0.01 -0.48 0.09 0.01 12 1 0.01 -0.03 -0.05 -0.05 0.11 0.17 0.09 -0.19 -0.31 13 1 0.13 0.13 -0.02 -0.17 -0.20 0.02 0.22 0.26 -0.03 14 1 -0.61 0.28 0.09 -0.03 0.02 0.00 0.03 -0.02 -0.01 15 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 16 1 -0.05 0.01 0.00 -0.61 0.11 -0.01 -0.48 0.09 -0.01 37 38 39 A B A Frequencies -- 3049.7027 3049.8462 3077.4402 Red. masses -- 1.0890 1.0844 1.0965 Frc consts -- 5.9677 5.9430 6.1183 IR Inten -- 1.5224 104.4593 56.7145 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 0.00 0.00 2 6 -0.05 -0.03 -0.01 -0.04 -0.03 -0.01 -0.01 0.00 0.00 3 6 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.03 -0.05 4 6 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.03 -0.03 -0.05 5 6 0.05 0.03 -0.01 -0.04 -0.03 0.01 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.06 -0.09 -0.07 0.15 -0.24 0.14 -0.34 0.55 8 1 0.15 -0.08 0.02 0.14 -0.08 0.02 0.07 -0.03 0.01 9 1 0.40 0.47 0.07 0.38 0.44 0.06 0.00 0.01 0.00 10 1 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.01 11 1 -0.25 0.05 0.00 0.21 -0.04 0.00 -0.22 0.03 -0.01 12 1 0.03 -0.06 -0.09 -0.07 0.15 0.24 -0.14 0.34 0.55 13 1 -0.40 -0.47 0.07 0.38 0.44 -0.06 0.00 -0.01 0.00 14 1 -0.15 0.08 0.02 0.14 -0.08 -0.02 -0.07 0.03 0.01 15 1 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 0.00 0.01 16 1 0.25 -0.05 0.00 0.21 -0.04 0.00 0.22 -0.03 -0.01 40 41 42 B B A Frequencies -- 3081.9074 3146.0651 3169.4946 Red. masses -- 1.1054 1.0840 1.0965 Frc consts -- 6.1861 6.3214 6.4900 IR Inten -- 65.0597 11.2089 50.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 7 1 0.11 -0.27 0.43 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.10 -0.05 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 9 1 0.04 0.05 0.01 0.02 0.03 0.00 0.02 0.03 0.00 10 1 0.00 0.00 -0.01 -0.01 0.34 0.61 -0.01 0.35 0.61 11 1 0.45 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.11 -0.27 -0.43 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.04 0.05 -0.01 0.02 0.03 0.00 -0.02 -0.03 0.00 14 1 0.10 -0.05 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 15 1 0.00 0.00 0.01 -0.01 0.34 -0.61 0.01 -0.35 0.61 16 1 0.45 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 382.80063 398.82637 710.19780 X 0.07954 0.00000 0.99683 Y 0.99683 0.00000 -0.07954 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22626 0.21717 0.12196 Rotational constants (GHZ): 4.71457 4.52513 2.54118 Zero-point vibrational energy 386015.5 (Joules/Mol) 92.25993 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 243.92 404.17 577.31 661.98 722.81 (Kelvin) 946.22 1056.74 1192.68 1203.57 1277.55 1318.62 1357.62 1441.02 1472.21 1519.37 1551.54 1594.18 1687.47 1688.60 1814.34 1845.99 1880.14 1969.58 2001.57 2003.29 2021.78 2069.14 2165.47 2176.41 2188.88 2205.80 2500.25 4322.56 4322.69 4359.39 4364.54 4387.84 4388.04 4427.74 4434.17 4526.48 4560.19 Zero-point correction= 0.147026 (Hartree/Particle) Thermal correction to Energy= 0.152503 Thermal correction to Enthalpy= 0.153447 Thermal correction to Gibbs Free Energy= 0.119062 Sum of electronic and zero-point Energies= -234.501263 Sum of electronic and thermal Energies= -234.495786 Sum of electronic and thermal Enthalpies= -234.494841 Sum of electronic and thermal Free Energies= -234.529227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.697 21.295 72.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.809 Vibrational 93.920 15.334 8.432 Vibration 1 0.625 1.880 2.441 Vibration 2 0.681 1.709 1.528 Vibration 3 0.767 1.467 0.958 Vibration 4 0.818 1.339 0.766 Vibration 5 0.858 1.245 0.652 Q Log10(Q) Ln(Q) Total Bot 0.171992D-54 -54.764493 -126.099905 Total V=0 0.728488D+13 12.862422 29.616822 Vib (Bot) 0.998448D-67 -67.000674 -154.274754 Vib (Bot) 1 0.118888D+01 0.075137 0.173010 Vib (Bot) 2 0.684084D+00 -0.164891 -0.379675 Vib (Bot) 3 0.443796D+00 -0.352817 -0.812391 Vib (Bot) 4 0.369645D+00 -0.432215 -0.995211 Vib (Bot) 5 0.326456D+00 -0.486175 -1.119459 Vib (V=0) 0.422903D+01 0.626241 1.441972 Vib (V=0) 1 0.178974D+01 0.252790 0.582071 Vib (V=0) 2 0.134733D+01 0.129474 0.298126 Vib (V=0) 3 0.116855D+01 0.067646 0.155761 Vib (V=0) 4 0.112180D+01 0.049916 0.114936 Vib (V=0) 5 0.109714D+01 0.040261 0.092705 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.589365D+05 4.770384 10.984216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001070 -0.000001976 0.000003236 2 6 -0.000000476 -0.000001580 -0.000001586 3 6 0.000008283 0.000000298 -0.000000257 4 6 -0.000004657 0.000006520 -0.000002137 5 6 -0.000000489 -0.000000235 0.000002223 6 6 -0.000002994 -0.000001642 -0.000001966 7 1 0.000000355 0.000000301 0.000000856 8 1 -0.000000015 0.000000183 -0.000000195 9 1 -0.000000203 -0.000000809 0.000001227 10 1 0.000000211 -0.000000014 0.000000725 11 1 -0.000001635 0.000000744 -0.000000633 12 1 -0.000000212 -0.000000031 -0.000000951 13 1 -0.000000816 -0.000001108 -0.000000554 14 1 0.000000199 0.000000163 0.000000073 15 1 -0.000000329 -0.000000208 -0.000000647 16 1 0.000001708 -0.000000607 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008283 RMS 0.000002010 1|1|UNPC-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H10|RG2010|12-Mar-2013|0||# o pt=calcall b3lyp/6-31g(d)||Product_Opt||0,1|C,0.303257151,-0.553386097 7,0.8265608186|C,1.5404593506,0.0696864404,0.2260105966|C,1.2848351189 ,1.5056823805,-0.2599617796|C,0.4745703942,2.2996315121,0.7739237894|C ,-0.8935627532,1.6438393851,1.0224104401|C,-0.7849520354,0.1448847097, 1.1669366755|H,2.2363494885,2.0076835045,-0.4743983232|H,2.352694151,0 .0625302014,0.9707217699|H,1.9020523089,-0.5517987968,-0.6051482931|H, 0.3178534288,-1.6321444889,0.9799275119|H,1.0347639841,2.3344137377,1. 7188506168|H,0.3425697683,3.3385160798,0.44733162|H,-1.3590486913,2.06 9980484,1.9221576673|H,-1.5822311877,1.8833305258,0.1961229023|H,-1.65 0449679,-0.3762589747,1.575320257|H,0.7253529962,1.4722378867,-1.20535 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000055,-0.00000020,-0.00000016,-0.00000007,0.00000033,0.00000021,0.000 00065,-0.00000171,0.00000061,-0.00000058|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 10:01:13 2013.