Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34733/Gau-10925.inp -scrdir=/home/scan-user-1/run/34733/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 10926. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 16-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4898980.cx1/rwf --------------------------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 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; 1/5=1,10=4,14=-1,18=20/3(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=-5,116=1/1,2,3; 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; 1/5=1,10=4,14=-1,18=20/3(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49139 -0.67891 -0.25293 C 0.42648 -1.42992 0.52023 C 0.42574 1.43021 0.52024 C -1.49166 0.67824 -0.25314 H -1.26919 -1.25019 -1.16519 H -1.9661 -1.25098 0.55729 H -1.26964 1.24931 -1.16559 H -1.9666 1.25039 0.55687 C 1.24255 -0.71106 -0.29463 H 1.80778 -1.21259 -1.0971 C 1.24234 0.7115 -0.29459 H 1.80751 1.21321 -1.09699 H 0.31244 2.51539 0.39158 H 0.3136 -2.51514 0.3917 H 0.05327 -1.0387 1.47814 H 0.05262 1.03898 1.47821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3571 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3589 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.3592 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0991 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4226 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9746 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 86.4467 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 86.5493 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 121.3118 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 121.3517 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.3698 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.5965 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 101.9187 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 83.6186 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.9365 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 122.5332 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.7305 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.5934 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.9218 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 83.6243 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.9349 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 122.5353 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.7287 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 121.3109 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 121.3533 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 86.4557 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 86.5389 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.3701 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 120.2511 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 121.9301 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 117.0711 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 121.9309 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 120.2507 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 117.0695 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -51.9553 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.8879 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.1189 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.1484 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -53.7842 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.7774 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.1421 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 61.9253 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -52.0679 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0136 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 98.2701 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -98.4213 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -98.2877 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.004 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 163.3047 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 98.4077 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -163.3086 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -109.0804 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.7224 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) -0.2455 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 169.5573 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 163.6667 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -26.5305 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 51.969 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -70.137 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 174.1531 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.8998 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 53.7938 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -61.9161 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -70.1079 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 167.7861 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 52.0762 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -60.7087 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 109.0857 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -169.5448 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) 0.2497 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 26.5491 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -163.6564 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) -0.0138 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -170.1166 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 170.0969 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0058 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491387 -0.678910 -0.252926 2 6 0 0.426480 -1.429924 0.520225 3 6 0 0.425737 1.430213 0.520239 4 6 0 -1.491663 0.678238 -0.253139 5 1 0 -1.269193 -1.250192 -1.165193 6 1 0 -1.966105 -1.250977 0.557287 7 1 0 -1.269636 1.249312 -1.165586 8 1 0 -1.966603 1.250389 0.556874 9 6 0 1.242546 -0.711060 -0.294629 10 1 0 1.807776 -1.212592 -1.097104 11 6 0 1.242339 0.711497 -0.294589 12 1 0 1.807512 1.213210 -1.096990 13 1 0 0.312443 2.515389 0.391580 14 1 0 0.313602 -2.515144 0.391698 15 1 0 0.053271 -1.038697 1.478144 16 1 0 0.052623 1.038978 1.478208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.953226 2.860137 0.000000 4 C 1.357148 2.953255 2.200000 0.000000 5 H 1.099075 2.397550 3.591384 2.144802 0.000000 6 H 1.099574 2.399554 3.593195 2.145636 1.858124 7 H 2.144798 3.591250 2.397711 1.099081 2.499504 8 H 2.145647 3.593365 2.399368 1.099566 3.115253 9 C 2.734440 1.358939 2.432332 3.067209 2.712449 10 H 3.447018 2.137982 3.392676 3.895358 3.077953 11 C 3.067282 2.432125 1.359168 2.734518 3.303629 12 H 3.895547 3.392461 2.138182 3.447149 3.941968 13 H 3.724612 3.949057 1.098634 2.654352 4.370894 14 H 2.654295 1.098619 3.949043 3.724579 2.555240 15 H 2.347768 1.099978 2.674290 2.886525 2.963254 16 H 2.886508 2.674505 1.099992 2.347875 3.738324 6 7 8 9 10 6 H 0.000000 7 H 3.115253 0.000000 8 H 2.501366 1.858126 0.000000 9 C 3.363437 3.303435 3.856291 0.000000 10 H 4.120760 3.941589 4.800818 1.102264 0.000000 11 C 3.856307 2.712544 3.363436 1.422557 2.160062 12 H 4.800940 3.078124 4.120751 2.160042 2.425802 13 H 4.405082 2.555522 2.611819 3.427237 4.283696 14 H 2.612011 4.370687 4.405208 2.142125 2.479059 15 H 2.229555 3.738231 3.188815 2.159733 3.120967 16 H 3.188612 2.963487 2.229534 2.760707 3.844784 11 12 13 14 15 11 C 0.000000 12 H 1.102263 0.000000 13 H 2.142327 2.479263 0.000000 14 H 3.427062 4.283524 5.030534 0.000000 15 H 2.760370 3.844445 3.725496 1.851495 0.000000 16 H 2.159972 3.121159 1.851501 3.725641 2.077675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491387 -0.678910 -0.252926 2 6 0 0.426480 -1.429924 0.520225 3 6 0 0.425736 1.430213 0.520239 4 6 0 -1.491663 0.678238 -0.253139 5 1 0 -1.269193 -1.250192 -1.165193 6 1 0 -1.966105 -1.250977 0.557287 7 1 0 -1.269636 1.249312 -1.165586 8 1 0 -1.966603 1.250389 0.556874 9 6 0 1.242546 -0.711060 -0.294629 10 1 0 1.807776 -1.212592 -1.097104 11 6 0 1.242339 0.711497 -0.294589 12 1 0 1.807512 1.213210 -1.096990 13 1 0 0.312443 2.515389 0.391580 14 1 0 0.313602 -2.515144 0.391698 15 1 0 0.053271 -1.038697 1.478144 16 1 0 0.052623 1.038978 1.478208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194380 3.7944184 2.4166083 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 227.9683139366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534017047 A.U. after 14 cycles Convg = 0.3052D-08 -V/T = 2.0099 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=19463099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+02 6.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 6.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.10D-02 4.89D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.97D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.46D-08 4.03D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-11 8.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-14 2.26D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18757 -10.18753 -10.17765 -10.17692 -10.17403 Alpha occ. eigenvalues -- -10.17358 -0.80705 -0.74013 -0.71761 -0.61429 Alpha occ. eigenvalues -- -0.57291 -0.51218 -0.48688 -0.46221 -0.42381 Alpha occ. eigenvalues -- -0.40476 -0.40246 -0.36462 -0.34776 -0.33774 Alpha occ. eigenvalues -- -0.33293 -0.22370 -0.21314 Alpha virt. eigenvalues -- -0.00546 0.03172 0.08793 0.10273 0.12998 Alpha virt. eigenvalues -- 0.13764 0.13880 0.15253 0.16792 0.19979 Alpha virt. eigenvalues -- 0.20316 0.23467 0.24657 0.30428 0.33681 Alpha virt. eigenvalues -- 0.36436 0.44055 0.46753 0.50496 0.52364 Alpha virt. eigenvalues -- 0.56246 0.56464 0.57751 0.61599 0.63369 Alpha virt. eigenvalues -- 0.64455 0.65360 0.68966 0.69327 0.74493 Alpha virt. eigenvalues -- 0.76054 0.82030 0.84962 0.85633 0.86613 Alpha virt. eigenvalues -- 0.87207 0.88069 0.88826 0.93357 0.94695 Alpha virt. eigenvalues -- 0.95744 0.98219 1.03813 1.08373 1.10730 Alpha virt. eigenvalues -- 1.12796 1.18293 1.24983 1.27295 1.40423 Alpha virt. eigenvalues -- 1.44954 1.50128 1.57081 1.63278 1.63677 Alpha virt. eigenvalues -- 1.70028 1.71723 1.83109 1.90515 1.92239 Alpha virt. eigenvalues -- 1.97190 1.97477 1.99094 2.01920 2.07833 Alpha virt. eigenvalues -- 2.11306 2.11692 2.21585 2.22205 2.25546 Alpha virt. eigenvalues -- 2.29038 2.29260 2.45556 2.54968 2.57720 Alpha virt. eigenvalues -- 2.60969 2.62601 2.70490 2.73078 2.88310 Alpha virt. eigenvalues -- 3.06782 4.14216 4.23676 4.26786 4.31378 Alpha virt. eigenvalues -- 4.43435 4.53102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044166 0.078494 -0.019431 0.593046 0.382029 0.376209 2 C 0.078494 5.125150 -0.033464 -0.019433 -0.011521 -0.010413 3 C -0.019431 -0.033464 5.125204 0.078519 0.000911 0.001039 4 C 0.593046 -0.019433 0.078519 5.044121 -0.033609 -0.038887 5 H 0.382029 -0.011521 0.000911 -0.033609 0.557080 -0.040894 6 H 0.376209 -0.010413 0.001039 -0.038887 -0.040894 0.575024 7 H -0.033610 0.000911 -0.011520 0.382027 -0.007950 0.004682 8 H -0.038886 0.001040 -0.010418 0.376212 0.004682 -0.008082 9 C -0.026455 0.573346 -0.042926 -0.029418 -0.003956 0.000297 10 H 0.000440 -0.059387 0.006750 0.000051 0.000929 -0.000070 11 C -0.029426 -0.042931 0.573263 -0.026458 0.000130 0.000830 12 H 0.000051 0.006753 -0.059365 0.000439 -0.000030 0.000008 13 H 0.001326 0.000410 0.361585 -0.005050 -0.000034 -0.000031 14 H -0.005052 0.361590 0.000410 0.001326 -0.001443 0.000254 15 H -0.017810 0.370085 0.006388 -0.008158 0.001461 -0.004439 16 H -0.008158 0.006383 0.370077 -0.017814 -0.000014 0.000684 7 8 9 10 11 12 1 C -0.033610 -0.038886 -0.026455 0.000440 -0.029426 0.000051 2 C 0.000911 0.001040 0.573346 -0.059387 -0.042931 0.006753 3 C -0.011520 -0.010418 -0.042926 0.006750 0.573263 -0.059365 4 C 0.382027 0.376212 -0.029418 0.000051 -0.026458 0.000439 5 H -0.007950 0.004682 -0.003956 0.000929 0.000130 -0.000030 6 H 0.004682 -0.008082 0.000297 -0.000070 0.000830 0.000008 7 H 0.557080 -0.040893 0.000131 -0.000030 -0.003951 0.000928 8 H -0.040893 0.575015 0.000830 0.000008 0.000296 -0.000070 9 C 0.000131 0.000830 4.786025 0.368181 0.550625 -0.043367 10 H -0.000030 0.000008 0.368181 0.617772 -0.043370 -0.007719 11 C -0.003951 0.000296 0.550625 -0.043370 4.786223 0.368166 12 H 0.000928 -0.000070 -0.043367 -0.007719 0.368166 0.617759 13 H -0.001442 0.000254 0.005146 -0.000162 -0.026260 -0.007005 14 H -0.000034 -0.000031 -0.026262 -0.007011 0.005150 -0.000162 15 H -0.000014 0.000684 -0.028309 0.005154 -0.013780 0.000008 16 H 0.001461 -0.004440 -0.013767 0.000008 -0.028301 0.005150 13 14 15 16 1 C 0.001326 -0.005052 -0.017810 -0.008158 2 C 0.000410 0.361590 0.370085 0.006383 3 C 0.361585 0.000410 0.006388 0.370077 4 C -0.005050 0.001326 -0.008158 -0.017814 5 H -0.000034 -0.001443 0.001461 -0.000014 6 H -0.000031 0.000254 -0.004439 0.000684 7 H -0.001442 -0.000034 -0.000014 0.001461 8 H 0.000254 -0.000031 0.000684 -0.004440 9 C 0.005146 -0.026262 -0.028309 -0.013767 10 H -0.000162 -0.007011 0.005154 0.000008 11 C -0.026260 0.005150 -0.013780 -0.028301 12 H -0.007005 -0.000162 0.000008 0.005150 13 H 0.570793 -0.000005 -0.000118 -0.041926 14 H -0.000005 0.570807 -0.041926 -0.000118 15 H -0.000118 -0.041926 0.566955 0.006711 16 H -0.041926 -0.000118 0.006711 0.566949 Mulliken atomic charges: 1 1 C -0.296934 2 C -0.347013 3 C -0.347024 4 C -0.296913 5 H 0.152229 6 H 0.143789 7 H 0.152225 8 H 0.143801 9 C -0.070119 10 H 0.118457 11 C -0.070207 12 H 0.118456 13 H 0.142520 14 H 0.142510 15 H 0.157108 16 H 0.157115 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000915 2 C -0.047395 3 C -0.047390 4 C -0.000887 9 C 0.048338 11 C 0.048250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.029751 2 C 0.083219 3 C 0.083237 4 C -0.029719 5 H -0.000658 6 H 0.013268 7 H -0.000673 8 H 0.013298 9 C -0.068592 10 H 0.000331 11 C -0.068634 12 H 0.000333 13 H 0.005991 14 H 0.005990 15 H -0.003814 16 H -0.003826 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017141 2 C 0.085394 3 C 0.085402 4 C -0.017094 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.068261 10 H 0.000000 11 C -0.068300 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): = 587.4030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3074 Y= -0.0001 Z= 0.0745 Tot= 0.3163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8593 YY= -35.4649 ZZ= -36.8792 XY= -0.0019 XZ= -3.1448 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7915 YY= 2.6029 ZZ= 1.1886 XY= -0.0019 XZ= -3.1448 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7061 YYY= -0.0015 ZZZ= 0.2772 XYY= -1.5117 XXY= 0.0014 XXZ= -0.9807 XZZ= -0.7840 YZZ= -0.0005 YYZ= -1.2689 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.7587 YYYY= -311.5336 ZZZZ= -107.7318 XXXY= -0.0076 XXXZ= -17.4544 YYYX= -0.0088 YYYZ= -0.0020 ZZZX= -4.3562 ZZZY= -0.0008 XXYY= -117.3580 XXZZ= -78.3161 YYZZ= -72.9045 XXYZ= -0.0022 YYXZ= -5.0650 ZZXY= -0.0009 N-N= 2.279683139366D+02 E-N=-9.980845318556D+02 KE= 2.322278230099D+02 Exact polarizability: 70.663 -0.001 80.367 -7.595 -0.001 51.362 Approx polarizability: 119.046 -0.002 135.781 -13.980 -0.001 77.091 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 -0.006103785 -0.033720293 -0.001942108 2 6 -0.015179455 -0.012967894 0.013669015 3 6 -0.015051215 0.012845226 0.013535323 4 6 -0.006099822 0.033719045 -0.001952019 5 1 -0.008915241 0.006555644 0.007201782 6 1 -0.001738494 0.005537557 -0.009575481 7 1 -0.008910261 -0.006556454 0.007208059 8 1 -0.001744007 -0.005541333 -0.009573730 9 6 0.026541295 0.016548947 -0.010607892 10 1 -0.006615155 0.002353519 0.005923271 11 6 0.026412285 -0.016414948 -0.010494172 12 1 -0.006624497 -0.002347489 0.005923132 13 1 0.003482681 -0.006896295 0.003063385 14 1 0.003472386 0.006887246 0.003064295 15 1 0.008536422 -0.004841582 -0.007715306 16 1 0.008536864 0.004839103 -0.007727553 ------------------------------------------------------------------- Cartesian Forces: Max 0.033720293 RMS 0.011991640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023917475 RMS 0.006323444 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02956 0.00191 0.00784 0.01345 0.01436 Eigenvalues --- 0.01636 0.02133 0.02315 0.02857 0.02870 Eigenvalues --- 0.03171 0.03303 0.03576 0.04521 0.05271 Eigenvalues --- 0.05395 0.05473 0.05639 0.05862 0.05972 Eigenvalues --- 0.06498 0.07069 0.07173 0.10773 0.12178 Eigenvalues --- 0.12691 0.15584 0.16834 0.32692 0.32788 Eigenvalues --- 0.33009 0.33058 0.33229 0.33233 0.33632 Eigenvalues --- 0.33680 0.33833 0.33877 0.36583 0.51370 Eigenvalues --- 0.52014 0.55048 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D38 1 0.53869 0.53857 0.22301 -0.22295 -0.20883 D24 D39 D23 D13 D11 1 0.20878 -0.17100 0.17097 0.11857 -0.11855 RFO step: Lambda0=3.154801039D-05 Lambda=-1.59854939D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05962059 RMS(Int)= 0.00122947 Iteration 2 RMS(Cart)= 0.00093387 RMS(Int)= 0.00081123 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00081123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01691 0.00000 0.12114 0.12124 4.27864 R2 2.56464 0.02392 0.00000 0.04396 0.04429 2.60892 R3 2.07695 -0.01119 0.00000 -0.02906 -0.02906 2.04789 R4 2.07789 -0.00919 0.00000 -0.02556 -0.02556 2.05234 R5 2.56802 0.01934 0.00000 0.03777 0.03760 2.60562 R6 2.07609 -0.00752 0.00000 -0.02165 -0.02165 2.05444 R7 2.07866 -0.01134 0.00000 -0.03156 -0.03156 2.04710 R8 4.15740 0.01691 0.00000 0.12112 0.12123 4.27862 R9 2.56845 0.01912 0.00000 0.03740 0.03723 2.60569 R10 2.07612 -0.00753 0.00000 -0.02168 -0.02168 2.05444 R11 2.07868 -0.01135 0.00000 -0.03159 -0.03159 2.04710 R12 2.07696 -0.01119 0.00000 -0.02908 -0.02908 2.04789 R13 2.07788 -0.00918 0.00000 -0.02554 -0.02554 2.05233 R14 2.08298 -0.00878 0.00000 -0.02504 -0.02504 2.05794 R15 2.68824 -0.01027 0.00000 -0.02536 -0.02569 2.66256 R16 2.08297 -0.00878 0.00000 -0.02504 -0.02504 2.05794 A1 1.91942 -0.00420 0.00000 -0.01428 -0.01424 1.90518 A2 1.50878 0.00489 0.00000 0.05035 0.05063 1.55941 A3 1.51057 0.00434 0.00000 0.05129 0.05157 1.56214 A4 2.11729 -0.00112 0.00000 -0.01706 -0.01757 2.09972 A5 2.11799 -0.00043 0.00000 -0.01212 -0.01297 2.10502 A6 2.01358 0.00027 0.00000 0.00598 0.00319 2.01678 A7 1.70338 0.00965 0.00000 0.05868 0.05838 1.76176 A8 1.77882 -0.00166 0.00000 0.02540 0.02581 1.80463 A9 1.45942 -0.00118 0.00000 0.01003 0.01089 1.47031 A10 2.11074 -0.00104 0.00000 -0.00800 -0.01071 2.10003 A11 2.13861 -0.00127 0.00000 -0.02337 -0.02499 2.11362 A12 2.00243 0.00030 0.00000 0.00501 0.00365 2.00607 A13 1.70333 0.00969 0.00000 0.05872 0.05842 1.76175 A14 1.77887 -0.00166 0.00000 0.02537 0.02578 1.80465 A15 1.45952 -0.00119 0.00000 0.00998 0.01085 1.47037 A16 2.11071 -0.00106 0.00000 -0.00800 -0.01071 2.10001 A17 2.13864 -0.00126 0.00000 -0.02340 -0.02502 2.11362 A18 2.00239 0.00031 0.00000 0.00503 0.00367 2.00607 A19 1.91939 -0.00419 0.00000 -0.01425 -0.01421 1.90518 A20 2.11727 -0.00111 0.00000 -0.01705 -0.01756 2.09971 A21 2.11802 -0.00044 0.00000 -0.01214 -0.01299 2.10503 A22 1.50894 0.00486 0.00000 0.05026 0.05054 1.55947 A23 1.51039 0.00435 0.00000 0.05139 0.05167 1.56206 A24 2.01359 0.00027 0.00000 0.00598 0.00320 2.01678 A25 2.09878 -0.00136 0.00000 -0.02194 -0.02195 2.07683 A26 2.12808 -0.00170 0.00000 0.00020 -0.00032 2.12776 A27 2.04328 0.00273 0.00000 0.01600 0.01581 2.05909 A28 2.12810 -0.00168 0.00000 0.00018 -0.00034 2.12776 A29 2.09877 -0.00138 0.00000 -0.02195 -0.02195 2.07682 A30 2.04325 0.00273 0.00000 0.01603 0.01584 2.05909 D1 -0.90679 0.00162 0.00000 0.02694 0.02686 -0.87993 D2 -3.06982 -0.00009 0.00000 0.00759 0.00692 -3.06290 D3 1.22381 -0.00024 0.00000 0.00137 0.00143 1.22523 D4 1.22432 0.00167 0.00000 0.02602 0.02546 1.24978 D5 -0.93871 -0.00004 0.00000 0.00667 0.00552 -0.93319 D6 -2.92827 -0.00018 0.00000 0.00046 0.00003 -2.92824 D7 -3.03935 0.00104 0.00000 0.02214 0.02289 -3.01647 D8 1.08080 -0.00067 0.00000 0.00279 0.00295 1.08375 D9 -0.90876 -0.00081 0.00000 -0.00342 -0.00255 -0.91130 D10 -0.00024 0.00002 0.00000 0.00010 0.00010 -0.00013 D11 1.71514 0.00282 0.00000 0.04595 0.04585 1.76099 D12 -1.71778 -0.00245 0.00000 -0.04941 -0.04920 -1.76698 D13 -1.71544 -0.00280 0.00000 -0.04583 -0.04573 -1.76117 D14 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D15 2.85020 -0.00527 0.00000 -0.09534 -0.09504 2.75517 D16 1.71754 0.00246 0.00000 0.04948 0.04927 1.76681 D17 -2.85027 0.00527 0.00000 0.09532 0.09502 -2.75525 D18 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D19 -1.90381 0.00054 0.00000 0.00909 0.00833 -1.89548 D20 1.05981 -0.00141 0.00000 -0.02821 -0.02898 1.03082 D21 -0.00429 0.00472 0.00000 0.07704 0.07639 0.07211 D22 2.95933 0.00277 0.00000 0.03973 0.03908 2.99842 D23 2.85652 -0.00403 0.00000 -0.03754 -0.03692 2.81960 D24 -0.46304 -0.00598 0.00000 -0.07484 -0.07423 -0.53727 D25 0.90703 -0.00160 0.00000 -0.02697 -0.02690 0.88013 D26 -1.22412 -0.00166 0.00000 -0.02604 -0.02548 -1.24960 D27 3.03955 -0.00103 0.00000 -0.02216 -0.02290 3.01664 D28 3.07003 0.00010 0.00000 -0.00761 -0.00695 3.06308 D29 0.93888 0.00005 0.00000 -0.00668 -0.00553 0.93335 D30 -1.08064 0.00067 0.00000 -0.00280 -0.00295 -1.08359 D31 -1.22361 0.00025 0.00000 -0.00138 -0.00143 -1.22505 D32 2.92842 0.00019 0.00000 -0.00044 -0.00001 2.92841 D33 0.90890 0.00082 0.00000 0.00344 0.00256 0.91146 D34 -1.05957 0.00141 0.00000 0.02808 0.02885 -1.03072 D35 1.90391 -0.00053 0.00000 -0.00914 -0.00838 1.89553 D36 -2.95911 -0.00278 0.00000 -0.03986 -0.03921 -2.99833 D37 0.00436 -0.00472 0.00000 -0.07708 -0.07644 -0.07208 D38 0.46337 0.00598 0.00000 0.07468 0.07407 0.53743 D39 -2.85634 0.00404 0.00000 0.03746 0.03684 -2.81950 D40 -0.00024 0.00001 0.00000 0.00013 0.00013 -0.00011 D41 -2.96909 0.00227 0.00000 0.03986 0.04064 -2.92845 D42 2.96875 -0.00226 0.00000 -0.03968 -0.04046 2.92829 D43 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 Item Value Threshold Converged? Maximum Force 0.023917 0.000450 NO RMS Force 0.006323 0.000300 NO Maximum Displacement 0.230079 0.001800 NO RMS Displacement 0.059512 0.001200 NO Predicted change in Energy=-9.005742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552514 -0.690640 -0.252480 2 6 0 0.446487 -1.433232 0.508420 3 6 0 0.445835 1.433484 0.508321 4 6 0 -1.552774 0.689944 -0.252655 5 1 0 -1.390946 -1.237562 -1.173982 6 1 0 -2.048792 -1.243620 0.539620 7 1 0 -1.391363 1.236686 -1.174291 8 1 0 -2.049287 1.242943 0.539285 9 6 0 1.313121 -0.704205 -0.278128 10 1 0 1.872572 -1.214978 -1.060482 11 6 0 1.312855 0.704759 -0.278138 12 1 0 1.872152 1.215736 -1.060468 13 1 0 0.374180 2.512052 0.392226 14 1 0 0.375271 -2.511838 0.392421 15 1 0 0.101721 -1.052649 1.462246 16 1 0 0.101220 1.052852 1.462183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264159 0.000000 3 C 3.013987 2.866716 0.000000 4 C 1.380583 3.013993 2.264150 0.000000 5 H 1.083695 2.498984 3.652177 2.142501 0.000000 6 H 1.086049 2.502667 3.659376 2.147650 1.835547 7 H 2.142496 3.652077 2.499042 1.083694 2.474248 8 H 2.147654 3.659474 2.502578 1.086049 3.085709 9 C 2.865782 1.378837 2.437294 3.187108 2.898104 10 H 3.557951 2.131386 3.392798 4.001788 3.265570 11 C 3.187182 2.437266 1.378869 2.865780 3.447562 12 H 4.001931 3.392780 2.131407 3.557968 4.084038 13 H 3.792760 3.947656 1.087162 2.729304 4.430381 14 H 2.729288 1.087161 3.947655 3.792741 2.682708 15 H 2.409944 1.083278 2.685004 2.952096 3.035119 16 H 2.952061 2.685048 1.083278 2.409993 3.797620 6 7 8 9 10 6 H 0.000000 7 H 3.085713 0.000000 8 H 2.486564 1.835550 0.000000 9 C 3.501734 3.447376 3.970559 0.000000 10 H 4.235357 4.083734 4.897102 1.089014 0.000000 11 C 3.970589 2.898073 3.501687 1.408964 2.147263 12 H 4.897195 3.265567 4.235284 2.147264 2.430714 13 H 4.471866 2.682849 2.739608 3.416913 4.271568 14 H 2.739731 4.430238 4.471961 2.144000 2.456559 15 H 2.347853 3.797589 3.278481 2.148908 3.086490 16 H 3.278331 3.035225 2.347883 2.754022 3.826824 11 12 13 14 15 11 C 0.000000 12 H 1.089014 0.000000 13 H 2.144016 2.456558 0.000000 14 H 3.416900 4.271574 5.023890 0.000000 15 H 2.753954 3.826759 3.731792 1.829915 0.000000 16 H 2.148940 3.086503 1.829912 3.731824 2.105502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562200 0.690237 -0.233753 2 6 0 -0.446133 1.433372 0.501615 3 6 0 -0.446213 -1.433343 0.501642 4 6 0 1.562109 -0.690347 -0.233868 5 1 0 1.412512 1.237159 -1.157259 6 1 0 2.048499 1.243125 0.564577 7 1 0 1.412300 -1.237088 -1.157461 8 1 0 2.048362 -1.243438 0.564349 9 6 0 -1.302873 0.704532 -0.295868 10 1 0 -1.852192 1.215414 -1.085299 11 6 0 -1.302967 -0.704431 -0.295817 12 1 0 -1.852394 -1.215300 -1.085181 13 1 0 -0.373362 -2.511934 0.386512 14 1 0 -0.373170 2.511955 0.386488 15 1 0 -0.113631 1.052744 1.459768 16 1 0 -0.113667 -1.052757 1.459796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383271 3.5220078 2.2912241 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 224.9168265727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543333449 A.U. after 13 cycles Convg = 0.9877D-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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+02 7.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D+01 6.86D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-02 6.53D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.68D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.77D-08 4.57D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-11 8.47D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-14 2.12D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 68.47 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=0 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 -0.000449744 -0.002047473 0.000060647 2 6 -0.000916900 -0.001278437 -0.001135393 3 6 -0.000897109 0.001264474 -0.001149521 4 6 -0.000448131 0.002048015 0.000064432 5 1 -0.002069596 0.000138162 -0.000309441 6 1 -0.001523729 0.000369801 -0.000779333 7 1 -0.002069296 -0.000137922 -0.000309472 8 1 -0.001524831 -0.000370954 -0.000780195 9 6 0.003878363 0.001217719 0.001009697 10 1 -0.000699254 -0.000156198 -0.000319863 11 6 0.003857643 -0.001201820 0.001016560 12 1 -0.000702358 0.000155767 -0.000321936 13 1 0.000931177 0.000123826 0.000878338 14 1 0.000930277 -0.000123439 0.000877479 15 1 0.000853433 -0.000489645 0.000599708 16 1 0.000850057 0.000488124 0.000598292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878363 RMS 0.001235837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004232462 RMS 0.000978051 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03109 0.00172 0.00756 0.01204 0.01485 Eigenvalues --- 0.01716 0.02040 0.02234 0.02561 0.02704 Eigenvalues --- 0.02924 0.03038 0.03368 0.04450 0.04842 Eigenvalues --- 0.05178 0.05301 0.05445 0.05587 0.05762 Eigenvalues --- 0.06112 0.06457 0.07360 0.09363 0.12127 Eigenvalues --- 0.12640 0.14480 0.16809 0.35314 0.35416 Eigenvalues --- 0.36017 0.36033 0.36055 0.36107 0.36342 Eigenvalues --- 0.36776 0.36808 0.36859 0.37728 0.46923 Eigenvalues --- 0.47206 0.51038 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D38 1 -0.57035 -0.57031 -0.19839 0.19835 0.18680 D24 D39 D23 A15 A9 1 -0.18679 0.15639 -0.15638 0.11836 0.11835 RFO step: Lambda0=1.030200657D-04 Lambda=-1.18644789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02136197 RMS(Int)= 0.00034005 Iteration 2 RMS(Cart)= 0.00025980 RMS(Int)= 0.00021294 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27864 0.00423 0.00000 0.01576 0.01576 4.29440 R2 2.60892 0.00251 0.00000 0.00956 0.00957 2.61849 R3 2.04789 -0.00012 0.00000 0.00089 0.00089 2.04877 R4 2.05234 -0.00006 0.00000 0.00039 0.00039 2.05272 R5 2.60562 0.00209 0.00000 0.00752 0.00752 2.61314 R6 2.05444 -0.00003 0.00000 0.00021 0.00021 2.05465 R7 2.04710 0.00008 0.00000 0.00134 0.00134 2.04844 R8 4.27862 0.00423 0.00000 0.01575 0.01575 4.29438 R9 2.60569 0.00207 0.00000 0.00746 0.00746 2.61314 R10 2.05444 -0.00003 0.00000 0.00021 0.00021 2.05465 R11 2.04710 0.00008 0.00000 0.00134 0.00134 2.04844 R12 2.04789 -0.00011 0.00000 0.00089 0.00089 2.04877 R13 2.05233 -0.00006 0.00000 0.00039 0.00039 2.05272 R14 2.05794 -0.00006 0.00000 0.00012 0.00012 2.05806 R15 2.66256 -0.00014 0.00000 -0.00309 -0.00309 2.65946 R16 2.05794 -0.00006 0.00000 0.00012 0.00012 2.05806 A1 1.90518 -0.00055 0.00000 -0.00084 -0.00091 1.90427 A2 1.55941 0.00116 0.00000 0.03152 0.03162 1.59102 A3 1.56214 0.00093 0.00000 0.02239 0.02254 1.58467 A4 2.09972 -0.00032 0.00000 -0.00425 -0.00463 2.09509 A5 2.10502 -0.00018 0.00000 -0.00985 -0.01016 2.09486 A6 2.01678 -0.00004 0.00000 -0.00538 -0.00624 2.01054 A7 1.76176 0.00183 0.00000 0.02190 0.02178 1.78354 A8 1.80463 0.00013 0.00000 0.01816 0.01820 1.82282 A9 1.47031 -0.00024 0.00000 0.00740 0.00752 1.47784 A10 2.10003 -0.00026 0.00000 -0.00449 -0.00510 2.09493 A11 2.11362 -0.00033 0.00000 -0.00732 -0.00770 2.10592 A12 2.00607 -0.00010 0.00000 -0.00677 -0.00713 1.99894 A13 1.76175 0.00184 0.00000 0.02190 0.02179 1.78354 A14 1.80465 0.00013 0.00000 0.01813 0.01817 1.82283 A15 1.47037 -0.00024 0.00000 0.00736 0.00748 1.47785 A16 2.10001 -0.00027 0.00000 -0.00447 -0.00508 2.09493 A17 2.11362 -0.00033 0.00000 -0.00732 -0.00770 2.10592 A18 2.00607 -0.00010 0.00000 -0.00677 -0.00713 1.99894 A19 1.90518 -0.00055 0.00000 -0.00084 -0.00091 1.90427 A20 2.09971 -0.00032 0.00000 -0.00424 -0.00463 2.09509 A21 2.10503 -0.00018 0.00000 -0.00985 -0.01016 2.09486 A22 1.55947 0.00116 0.00000 0.03148 0.03157 1.59105 A23 1.56206 0.00094 0.00000 0.02246 0.02260 1.58466 A24 2.01678 -0.00004 0.00000 -0.00538 -0.00624 2.01054 A25 2.07683 -0.00021 0.00000 -0.00533 -0.00538 2.07145 A26 2.12776 -0.00028 0.00000 0.00187 0.00173 2.12949 A27 2.05909 0.00036 0.00000 -0.00081 -0.00088 2.05821 A28 2.12776 -0.00028 0.00000 0.00187 0.00173 2.12949 A29 2.07682 -0.00021 0.00000 -0.00532 -0.00536 2.07145 A30 2.05909 0.00036 0.00000 -0.00082 -0.00088 2.05821 D1 -0.87993 0.00049 0.00000 0.01508 0.01512 -0.86481 D2 -3.06290 -0.00005 0.00000 0.00337 0.00324 -3.05966 D3 1.22523 0.00010 0.00000 0.00879 0.00879 1.23402 D4 1.24978 0.00050 0.00000 0.02302 0.02296 1.27274 D5 -0.93319 -0.00005 0.00000 0.01132 0.01109 -0.92211 D6 -2.92824 0.00011 0.00000 0.01673 0.01663 -2.91161 D7 -3.01647 0.00042 0.00000 0.01680 0.01702 -2.99945 D8 1.08375 -0.00012 0.00000 0.00509 0.00514 1.08889 D9 -0.91130 0.00004 0.00000 0.01051 0.01069 -0.90062 D10 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00005 D11 1.76099 0.00093 0.00000 0.03686 0.03678 1.79777 D12 -1.76698 -0.00071 0.00000 -0.02286 -0.02276 -1.78974 D13 -1.76117 -0.00093 0.00000 -0.03674 -0.03666 -1.79783 D14 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D15 2.75517 -0.00165 0.00000 -0.05968 -0.05951 2.69566 D16 1.76681 0.00072 0.00000 0.02296 0.02286 1.78967 D17 -2.75525 0.00165 0.00000 0.05973 0.05955 -2.69570 D18 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D19 -1.89548 0.00001 0.00000 0.00492 0.00484 -1.89064 D20 1.03082 -0.00065 0.00000 -0.01850 -0.01858 1.01224 D21 0.07211 0.00136 0.00000 0.04113 0.04099 0.11310 D22 2.99842 0.00071 0.00000 0.01771 0.01757 3.01598 D23 2.81960 -0.00075 0.00000 -0.01564 -0.01551 2.80409 D24 -0.53727 -0.00140 0.00000 -0.03906 -0.03894 -0.57622 D25 0.88013 -0.00049 0.00000 -0.01520 -0.01524 0.86489 D26 -1.24960 -0.00050 0.00000 -0.02313 -0.02307 -1.27267 D27 3.01664 -0.00042 0.00000 -0.01689 -0.01712 2.99953 D28 3.06308 0.00005 0.00000 -0.00348 -0.00334 3.05974 D29 0.93335 0.00005 0.00000 -0.01141 -0.01117 0.92218 D30 -1.08359 0.00012 0.00000 -0.00517 -0.00522 -1.08881 D31 -1.22505 -0.00010 0.00000 -0.00890 -0.00889 -1.23394 D32 2.92841 -0.00011 0.00000 -0.01683 -0.01672 2.91168 D33 0.91146 -0.00004 0.00000 -0.01059 -0.01077 0.90069 D34 -1.03072 0.00064 0.00000 0.01839 0.01848 -1.01224 D35 1.89553 -0.00001 0.00000 -0.00497 -0.00490 1.89063 D36 -2.99833 -0.00071 0.00000 -0.01780 -0.01765 -3.01598 D37 -0.07208 -0.00136 0.00000 -0.04116 -0.04103 -0.11311 D38 0.53743 0.00140 0.00000 0.03891 0.03879 0.57623 D39 -2.81950 0.00074 0.00000 0.01554 0.01542 -2.80409 D40 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00002 D41 -2.92845 0.00072 0.00000 0.02377 0.02384 -2.90462 D42 2.92829 -0.00072 0.00000 -0.02363 -0.02369 2.90459 D43 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.004232 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.093362 0.001800 NO RMS Displacement 0.021340 0.001200 NO Predicted change in Energy=-5.571801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562319 -0.693162 -0.251253 2 6 0 0.449557 -1.436543 0.499747 3 6 0 0.448932 1.436793 0.499600 4 6 0 -1.562597 0.692483 -0.251366 5 1 0 -1.440290 -1.235948 -1.181793 6 1 0 -2.074604 -1.236765 0.537421 7 1 0 -1.440768 1.235162 -1.181995 8 1 0 -2.075120 1.236011 0.537204 9 6 0 1.336491 -0.703385 -0.267069 10 1 0 1.896508 -1.213363 -1.049623 11 6 0 1.336191 0.703942 -0.267135 12 1 0 1.895997 1.214086 -1.049733 13 1 0 0.397038 2.517111 0.388328 14 1 0 0.398124 -2.516893 0.388579 15 1 0 0.113537 -1.066588 1.461650 16 1 0 0.113063 1.066788 1.461536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272501 0.000000 3 C 3.024172 2.873336 0.000000 4 C 1.385646 3.024184 2.272486 0.000000 5 H 1.084164 2.537584 3.679645 2.144645 0.000000 6 H 1.086253 2.532335 3.676626 2.146237 1.832498 7 H 2.144642 3.679619 2.537594 1.084165 2.471111 8 H 2.146238 3.676675 2.532304 1.086253 3.077100 9 C 2.898870 1.382815 2.440472 3.217670 2.971675 10 H 3.587685 2.131672 3.393950 4.029252 3.339491 11 C 3.217687 2.440472 1.382816 2.898853 3.508364 12 H 4.029282 3.393952 2.131673 3.587663 4.141366 13 H 3.814970 3.955572 1.087272 2.752934 4.463912 14 H 2.752946 1.087272 3.955571 3.814977 2.736175 15 H 2.425278 1.083989 2.702767 2.972908 3.070968 16 H 2.972873 2.702764 1.083989 2.425279 3.834409 6 7 8 9 10 6 H 0.000000 7 H 3.077103 0.000000 8 H 2.472776 1.832498 0.000000 9 C 3.545033 3.508307 4.005895 0.000000 10 H 4.276562 4.141281 4.928619 1.089077 0.000000 11 C 4.005893 2.971643 3.545010 1.407327 2.145298 12 H 4.928630 3.339451 4.276519 2.145298 2.427449 13 H 4.496980 2.736209 2.788359 3.418145 4.269960 14 H 2.788416 4.463871 4.497034 2.144578 2.452095 15 H 2.381411 3.834420 3.308592 2.148488 3.083346 16 H 3.308509 3.070993 2.381422 2.760138 3.832191 11 12 13 14 15 11 C 0.000000 12 H 1.089077 0.000000 13 H 2.144579 2.452096 0.000000 14 H 3.418144 4.269961 5.034004 0.000000 15 H 2.760137 3.832190 3.751705 1.826432 0.000000 16 H 2.148488 3.083346 1.826432 3.751702 2.133376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576401 0.692825 -0.227532 2 6 0 -0.447282 1.436672 0.490560 3 6 0 -0.447261 -1.436664 0.490577 4 6 0 1.576389 -0.692820 -0.227567 5 1 0 1.469660 1.235584 -1.159965 6 1 0 2.075888 1.236365 0.569352 7 1 0 1.469619 -1.235526 -1.160028 8 1 0 2.075885 -1.236411 0.569275 9 6 0 -1.321763 0.703657 -0.290561 10 1 0 -1.868853 1.213708 -1.082160 11 6 0 -1.321760 -0.703671 -0.290547 12 1 0 -1.868853 -1.213741 -1.082132 13 1 0 -0.393790 -2.516999 0.380223 14 1 0 -0.393817 2.517005 0.380187 15 1 0 -0.127052 1.066701 1.457828 16 1 0 -0.127027 -1.066675 1.457836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408113 3.4597012 2.2570400 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 224.0186930634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895093 A.U. after 12 cycles Convg = 0.5883D-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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.84D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.16D-05 1.87D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.14D-08 4.86D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.35D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.16D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.09 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=0 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 -0.000024029 -0.000068222 -0.000057947 2 6 0.000046837 -0.000065820 -0.000067488 3 6 0.000047617 0.000065455 -0.000067840 4 6 -0.000024127 0.000068279 -0.000057482 5 1 -0.000115109 -0.000024877 0.000009557 6 1 -0.000028614 -0.000002327 -0.000001135 7 1 -0.000115340 0.000024998 0.000009569 8 1 -0.000028546 0.000002206 -0.000000995 9 6 0.000146685 0.000054816 0.000056574 10 1 -0.000016338 -0.000001026 -0.000015804 11 6 0.000145888 -0.000054463 0.000056271 12 1 -0.000016588 0.000000999 -0.000015970 13 1 0.000006927 0.000019404 0.000052403 14 1 0.000006816 -0.000019424 0.000052433 15 1 -0.000015922 -0.000060855 0.000023978 16 1 -0.000016158 0.000060858 0.000023877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146685 RMS 0.000054121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184330 RMS 0.000046234 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03336 0.00165 0.00716 0.01132 0.01502 Eigenvalues --- 0.01733 0.01976 0.02217 0.02532 0.02572 Eigenvalues --- 0.02967 0.02971 0.03370 0.04377 0.04875 Eigenvalues --- 0.04990 0.05174 0.05478 0.05589 0.05768 Eigenvalues --- 0.06087 0.06482 0.07454 0.09193 0.12111 Eigenvalues --- 0.12623 0.14251 0.16783 0.35303 0.35393 Eigenvalues --- 0.35956 0.35987 0.36015 0.36039 0.36211 Eigenvalues --- 0.36659 0.36694 0.36742 0.37589 0.46157 Eigenvalues --- 0.46357 0.50374 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D24 1 -0.58108 -0.58107 -0.18844 0.18843 -0.17738 D38 D23 D39 A15 A9 1 0.17738 -0.15022 0.15022 0.11812 0.11812 RFO step: Lambda0=4.686567451D-07 Lambda=-3.39576218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160394 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29440 0.00018 0.00000 -0.00035 -0.00035 4.29405 R2 2.61849 0.00016 0.00000 0.00062 0.00062 2.61911 R3 2.04877 -0.00001 0.00000 0.00005 0.00005 2.04882 R4 2.05272 0.00001 0.00000 0.00006 0.00006 2.05278 R5 2.61314 0.00011 0.00000 0.00044 0.00044 2.61358 R6 2.05465 0.00001 0.00000 0.00007 0.00007 2.05471 R7 2.04844 0.00001 0.00000 0.00008 0.00008 2.04852 R8 4.29438 0.00018 0.00000 -0.00033 -0.00033 4.29405 R9 2.61314 0.00011 0.00000 0.00044 0.00044 2.61358 R10 2.05465 0.00001 0.00000 0.00007 0.00007 2.05471 R11 2.04844 0.00001 0.00000 0.00008 0.00008 2.04852 R12 2.04877 -0.00001 0.00000 0.00005 0.00005 2.04882 R13 2.05272 0.00001 0.00000 0.00006 0.00006 2.05278 R14 2.05806 0.00000 0.00000 0.00003 0.00003 2.05809 R15 2.65946 0.00003 0.00000 -0.00026 -0.00026 2.65920 R16 2.05806 0.00000 0.00000 0.00003 0.00003 2.05809 A1 1.90427 -0.00001 0.00000 0.00018 0.00018 1.90445 A2 1.59102 0.00006 0.00000 0.00251 0.00251 1.59354 A3 1.58467 0.00000 0.00000 -0.00023 -0.00023 1.58444 A4 2.09509 -0.00001 0.00000 0.00022 0.00022 2.09531 A5 2.09486 0.00001 0.00000 -0.00070 -0.00070 2.09416 A6 2.01054 -0.00002 0.00000 -0.00058 -0.00059 2.00995 A7 1.78354 0.00007 0.00000 0.00146 0.00146 1.78500 A8 1.82282 0.00000 0.00000 0.00062 0.00062 1.82344 A9 1.47784 -0.00004 0.00000 -0.00026 -0.00026 1.47758 A10 2.09493 0.00002 0.00000 -0.00007 -0.00008 2.09485 A11 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A12 1.99894 -0.00003 0.00000 -0.00078 -0.00078 1.99816 A13 1.78354 0.00007 0.00000 0.00147 0.00146 1.78500 A14 1.82283 0.00000 0.00000 0.00062 0.00062 1.82344 A15 1.47785 -0.00004 0.00000 -0.00027 -0.00027 1.47758 A16 2.09493 0.00002 0.00000 -0.00007 -0.00008 2.09485 A17 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A18 1.99894 -0.00003 0.00000 -0.00078 -0.00078 1.99816 A19 1.90427 -0.00001 0.00000 0.00018 0.00018 1.90445 A20 2.09509 -0.00001 0.00000 0.00022 0.00022 2.09531 A21 2.09486 0.00001 0.00000 -0.00070 -0.00071 2.09416 A22 1.59105 0.00006 0.00000 0.00249 0.00249 1.59354 A23 1.58466 0.00000 0.00000 -0.00022 -0.00022 1.58444 A24 2.01054 -0.00002 0.00000 -0.00058 -0.00059 2.00995 A25 2.07145 -0.00001 0.00000 -0.00030 -0.00030 2.07115 A26 2.12949 0.00000 0.00000 0.00037 0.00037 2.12986 A27 2.05821 0.00000 0.00000 -0.00028 -0.00028 2.05793 A28 2.12949 0.00000 0.00000 0.00037 0.00037 2.12986 A29 2.07145 -0.00001 0.00000 -0.00030 -0.00030 2.07115 A30 2.05821 0.00000 0.00000 -0.00028 -0.00028 2.05793 D1 -0.86481 0.00004 0.00000 0.00145 0.00145 -0.86336 D2 -3.05966 -0.00001 0.00000 0.00056 0.00056 -3.05910 D3 1.23402 0.00003 0.00000 0.00142 0.00142 1.23544 D4 1.27274 0.00005 0.00000 0.00280 0.00280 1.27554 D5 -0.92211 0.00000 0.00000 0.00191 0.00191 -0.92020 D6 -2.91161 0.00004 0.00000 0.00277 0.00277 -2.90884 D7 -2.99945 0.00004 0.00000 0.00227 0.00227 -2.99718 D8 1.08889 -0.00002 0.00000 0.00138 0.00138 1.09027 D9 -0.90062 0.00002 0.00000 0.00224 0.00224 -0.89838 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 1.79777 0.00006 0.00000 0.00340 0.00340 1.80117 D12 -1.78974 0.00001 0.00000 0.00054 0.00054 -1.78921 D13 -1.79783 -0.00006 0.00000 -0.00333 -0.00333 -1.80117 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.69566 -0.00005 0.00000 -0.00284 -0.00284 2.69281 D16 1.78967 0.00000 0.00000 -0.00047 -0.00047 1.78921 D17 -2.69570 0.00005 0.00000 0.00289 0.00289 -2.69281 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 -1.89064 -0.00002 0.00000 -0.00068 -0.00068 -1.89131 D20 1.01224 -0.00005 0.00000 -0.00176 -0.00176 1.01048 D21 0.11310 0.00004 0.00000 0.00114 0.00114 0.11424 D22 3.01598 0.00001 0.00000 0.00006 0.00006 3.01604 D23 2.80409 -0.00001 0.00000 -0.00124 -0.00124 2.80285 D24 -0.57622 -0.00004 0.00000 -0.00232 -0.00232 -0.57854 D25 0.86489 -0.00004 0.00000 -0.00153 -0.00153 0.86336 D26 -1.27267 -0.00005 0.00000 -0.00287 -0.00287 -1.27554 D27 2.99953 -0.00004 0.00000 -0.00234 -0.00234 2.99718 D28 3.05974 0.00001 0.00000 -0.00064 -0.00064 3.05910 D29 0.92218 0.00000 0.00000 -0.00198 -0.00198 0.92020 D30 -1.08881 0.00002 0.00000 -0.00145 -0.00145 -1.09027 D31 -1.23394 -0.00003 0.00000 -0.00150 -0.00150 -1.23544 D32 2.91168 -0.00004 0.00000 -0.00284 -0.00284 2.90884 D33 0.90069 -0.00002 0.00000 -0.00231 -0.00231 0.89838 D34 -1.01224 0.00005 0.00000 0.00176 0.00176 -1.01048 D35 1.89063 0.00002 0.00000 0.00068 0.00068 1.89131 D36 -3.01598 -0.00001 0.00000 -0.00006 -0.00006 -3.01604 D37 -0.11311 -0.00004 0.00000 -0.00114 -0.00114 -0.11424 D38 0.57623 0.00004 0.00000 0.00231 0.00231 0.57854 D39 -2.80409 0.00001 0.00000 0.00123 0.00123 -2.80285 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 -2.90462 0.00003 0.00000 0.00109 0.00109 -2.90353 D42 2.90459 -0.00003 0.00000 -0.00106 -0.00106 2.90353 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007055 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-1.463549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562466 -0.693327 -0.251226 2 6 0 0.449440 -1.437028 0.498812 3 6 0 0.448829 1.437288 0.498645 4 6 0 -1.562760 0.692645 -0.251306 5 1 0 -1.443976 -1.236308 -1.182140 6 1 0 -2.074235 -1.236309 0.538253 7 1 0 -1.444501 1.235568 -1.182284 8 1 0 -2.074761 1.235501 0.538109 9 6 0 1.337880 -0.703319 -0.266153 10 1 0 1.898741 -1.213042 -1.048291 11 6 0 1.337581 0.703869 -0.266235 12 1 0 1.898225 1.213739 -1.048432 13 1 0 0.397562 2.517630 0.386975 14 1 0 0.398633 -2.517404 0.387267 15 1 0 0.113001 -1.068375 1.461114 16 1 0 0.112547 1.068604 1.460990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272314 0.000000 3 C 3.024423 2.874316 0.000000 4 C 1.385972 3.024423 2.272314 0.000000 5 H 1.084191 2.539865 3.681829 2.145092 0.000000 6 H 1.086284 2.531952 3.676349 2.146130 1.832206 7 H 2.145092 3.681829 2.539865 1.084191 2.471875 8 H 2.146130 3.676349 2.531952 1.086284 3.076847 9 C 2.900402 1.383049 2.440805 3.219107 2.976883 10 H 3.589620 2.131706 3.394040 4.030983 3.345477 11 C 3.219107 2.440805 1.383049 2.900401 3.512866 12 H 4.030983 3.394040 2.131706 3.589620 4.146193 13 H 3.815659 3.956579 1.087307 2.753332 4.466031 14 H 2.753332 1.087307 3.956579 3.815659 2.738513 15 H 2.424862 1.084030 2.705083 2.973508 3.072324 16 H 2.973508 2.705083 1.084030 2.424862 3.836863 6 7 8 9 10 6 H 0.000000 7 H 3.076847 0.000000 8 H 2.471810 1.832206 0.000000 9 C 3.545938 3.512866 4.006492 0.000000 10 H 4.278108 4.146193 4.929579 1.089092 0.000000 11 C 4.006492 2.976883 3.545938 1.407188 2.145008 12 H 4.929579 3.345477 4.278107 2.145008 2.426782 13 H 4.497191 2.738513 2.789100 3.418375 4.269829 14 H 2.789100 4.466031 4.497191 2.144772 2.452042 15 H 2.379890 3.836863 3.308487 2.148731 3.083328 16 H 3.308486 3.072324 2.379890 2.761191 3.833131 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 H 2.144772 2.452042 0.000000 14 H 3.418375 4.269829 5.035034 0.000000 15 H 2.761191 3.833131 3.754222 1.826039 0.000000 16 H 2.148731 3.083328 1.826039 3.754222 2.136979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576820 -0.692986 -0.227322 2 6 0 0.446958 -1.437158 0.489577 3 6 0 0.446957 1.437158 0.489577 4 6 0 -1.576820 0.692986 -0.227322 5 1 0 -1.473730 -1.235938 -1.160084 6 1 0 -2.075688 -1.235905 0.570415 7 1 0 -1.473730 1.235937 -1.160084 8 1 0 -2.075689 1.235905 0.570414 9 6 0 1.322889 -0.703594 -0.289816 10 1 0 1.870738 -1.213391 -1.081075 11 6 0 1.322889 0.703594 -0.289816 12 1 0 1.870737 1.213391 -1.081075 13 1 0 0.394097 2.517517 0.378822 14 1 0 0.394097 -2.517517 0.378821 15 1 0 0.126426 -1.068489 1.457288 16 1 0 0.126425 1.068489 1.457288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406334 3.4575580 2.2552153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 223.9770902565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 13 cycles Convg = 0.7037D-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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.16D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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=0 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 0.000000191 -0.000000284 -0.000000821 2 6 -0.000000353 -0.000000464 0.000000174 3 6 -0.000000348 0.000000460 0.000000164 4 6 0.000000202 0.000000295 -0.000000816 5 1 0.000000201 -0.000000086 -0.000000504 6 1 -0.000000231 -0.000000059 -0.000000875 7 1 0.000000198 0.000000078 -0.000000499 8 1 -0.000000224 0.000000055 -0.000000876 9 6 0.000000519 0.000000143 0.000000712 10 1 0.000000496 -0.000000042 0.000000980 11 6 0.000000499 -0.000000122 0.000000726 12 1 0.000000497 0.000000037 0.000000982 13 1 -0.000000230 0.000000029 0.000000273 14 1 -0.000000232 -0.000000040 0.000000271 15 1 -0.000000594 -0.000000172 0.000000057 16 1 -0.000000590 0.000000172 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000982 RMS 0.000000447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000616 RMS 0.000000151 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03351 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02216 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04376 0.04884 Eigenvalues --- 0.04978 0.05175 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09198 0.12112 Eigenvalues --- 0.12625 0.14230 0.16778 0.35299 0.35389 Eigenvalues --- 0.35947 0.35977 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46108 Eigenvalues --- 0.46311 0.50330 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D38 1 0.58139 0.58139 0.18805 -0.18805 -0.17704 D24 D39 D23 A15 A9 1 0.17704 -0.15009 0.15009 -0.11827 -0.11827 RFO step: Lambda0=4.348153781D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29405 0.00000 0.00000 0.00000 0.00000 4.29405 R2 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R3 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R4 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R5 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29405 0.00000 0.00000 0.00000 0.00000 4.29405 R9 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R15 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R16 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A2 1.59354 0.00000 0.00000 0.00001 0.00001 1.59354 A3 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A4 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A5 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A6 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A7 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A8 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A9 1.47758 0.00000 0.00000 0.00000 0.00000 1.47758 A10 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A11 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A12 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A13 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A14 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A15 1.47758 0.00000 0.00000 0.00000 0.00000 1.47758 A16 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A17 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A18 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A19 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A20 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A21 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A22 1.59354 0.00000 0.00000 0.00001 0.00001 1.59354 A23 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A24 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A25 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A26 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A27 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A28 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A29 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A30 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 D1 -0.86336 0.00000 0.00000 0.00001 0.00001 -0.86336 D2 -3.05910 0.00000 0.00000 0.00000 0.00000 -3.05910 D3 1.23544 0.00000 0.00000 0.00001 0.00001 1.23545 D4 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D5 -0.92020 0.00000 0.00000 0.00001 0.00001 -0.92019 D6 -2.90884 0.00000 0.00000 0.00001 0.00001 -2.90883 D7 -2.99718 0.00000 0.00000 0.00001 0.00001 -2.99717 D8 1.09027 0.00000 0.00000 0.00001 0.00001 1.09027 D9 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.80117 0.00000 0.00000 0.00001 0.00001 1.80118 D12 -1.78921 0.00000 0.00000 0.00000 0.00000 -1.78920 D13 -1.80117 0.00000 0.00000 -0.00001 -0.00001 -1.80118 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 D16 1.78921 0.00000 0.00000 0.00000 0.00000 1.78920 D17 -2.69281 0.00000 0.00000 0.00000 0.00000 -2.69281 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89131 0.00000 0.00000 -0.00001 -0.00001 -1.89132 D20 1.01048 0.00000 0.00000 -0.00001 -0.00001 1.01048 D21 0.11424 0.00000 0.00000 0.00000 0.00000 0.11424 D22 3.01604 0.00000 0.00000 0.00000 0.00000 3.01604 D23 2.80285 0.00000 0.00000 -0.00001 -0.00001 2.80285 D24 -0.57854 0.00000 0.00000 -0.00001 -0.00001 -0.57854 D25 0.86336 0.00000 0.00000 -0.00001 -0.00001 0.86336 D26 -1.27554 0.00000 0.00000 -0.00001 -0.00001 -1.27555 D27 2.99718 0.00000 0.00000 -0.00001 -0.00001 2.99717 D28 3.05910 0.00000 0.00000 0.00000 0.00000 3.05910 D29 0.92020 0.00000 0.00000 -0.00001 -0.00001 0.92019 D30 -1.09027 0.00000 0.00000 -0.00001 -0.00001 -1.09027 D31 -1.23544 0.00000 0.00000 -0.00001 -0.00001 -1.23545 D32 2.90884 0.00000 0.00000 -0.00001 -0.00001 2.90883 D33 0.89838 0.00000 0.00000 -0.00001 -0.00001 0.89837 D34 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D35 1.89131 0.00000 0.00000 0.00001 0.00001 1.89132 D36 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D37 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11424 D38 0.57854 0.00000 0.00000 0.00001 0.00001 0.57854 D39 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80285 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.90353 0.00000 0.00000 0.00000 0.00000 -2.90353 D42 2.90353 0.00000 0.00000 0.00000 0.00000 2.90353 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.843857D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,9) 1.383 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,11) 1.383 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4072 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1168 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.3029 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.7817 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0523 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9864 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1619 -DE/DX = 0.0 ! ! A7 A(1,2,9) 102.273 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.4756 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.659 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0261 -DE/DX = 0.0 ! ! A11 A(9,2,15) 120.6604 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.4862 -DE/DX = 0.0 ! ! A13 A(4,3,11) 102.273 -DE/DX = 0.0 ! ! A14 A(4,3,13) 104.4755 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.659 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0261 -DE/DX = 0.0 ! ! A17 A(11,3,16) 120.6604 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.4862 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1168 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0523 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9864 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.3029 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.7817 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1619 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.6682 -DE/DX = 0.0 ! ! A26 A(2,9,11) 122.0322 -DE/DX = 0.0 ! ! A27 A(10,9,11) 117.9106 -DE/DX = 0.0 ! ! A28 A(3,11,9) 122.0322 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.6682 -DE/DX = 0.0 ! ! A30 A(9,11,12) 117.9106 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -49.4671 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2735 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.7855 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 73.0831 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7233 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -166.6643 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -171.7259 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4677 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -51.4733 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.1993 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.5139 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1993 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2868 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.5139 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2868 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -108.3643 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.8965 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 6.5457 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 172.8065 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 160.5916 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -33.1476 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 49.4672 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -73.0831 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 171.7259 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2736 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7233 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.4677 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -70.7855 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 166.6643 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 51.4733 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -57.8965 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 108.3643 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -172.8065 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -6.5457 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 33.1476 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -160.5916 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.3601 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.3601 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562466 -0.693327 -0.251226 2 6 0 0.449440 -1.437028 0.498812 3 6 0 0.448829 1.437288 0.498645 4 6 0 -1.562760 0.692645 -0.251306 5 1 0 -1.443976 -1.236308 -1.182140 6 1 0 -2.074235 -1.236309 0.538253 7 1 0 -1.444501 1.235568 -1.182284 8 1 0 -2.074761 1.235501 0.538109 9 6 0 1.337880 -0.703319 -0.266153 10 1 0 1.898741 -1.213042 -1.048291 11 6 0 1.337581 0.703869 -0.266235 12 1 0 1.898225 1.213739 -1.048432 13 1 0 0.397562 2.517630 0.386975 14 1 0 0.398633 -2.517404 0.387267 15 1 0 0.113001 -1.068375 1.461114 16 1 0 0.112547 1.068604 1.460990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272314 0.000000 3 C 3.024423 2.874316 0.000000 4 C 1.385972 3.024423 2.272314 0.000000 5 H 1.084191 2.539865 3.681829 2.145092 0.000000 6 H 1.086284 2.531952 3.676349 2.146130 1.832206 7 H 2.145092 3.681829 2.539865 1.084191 2.471875 8 H 2.146130 3.676349 2.531952 1.086284 3.076847 9 C 2.900402 1.383049 2.440805 3.219107 2.976883 10 H 3.589620 2.131706 3.394040 4.030983 3.345477 11 C 3.219107 2.440805 1.383049 2.900401 3.512866 12 H 4.030983 3.394040 2.131706 3.589620 4.146193 13 H 3.815659 3.956579 1.087307 2.753332 4.466031 14 H 2.753332 1.087307 3.956579 3.815659 2.738513 15 H 2.424862 1.084030 2.705083 2.973508 3.072324 16 H 2.973508 2.705083 1.084030 2.424862 3.836863 6 7 8 9 10 6 H 0.000000 7 H 3.076847 0.000000 8 H 2.471810 1.832206 0.000000 9 C 3.545938 3.512866 4.006492 0.000000 10 H 4.278108 4.146193 4.929579 1.089092 0.000000 11 C 4.006492 2.976883 3.545938 1.407188 2.145008 12 H 4.929579 3.345477 4.278107 2.145008 2.426782 13 H 4.497191 2.738513 2.789100 3.418375 4.269829 14 H 2.789100 4.466031 4.497191 2.144772 2.452042 15 H 2.379890 3.836863 3.308487 2.148731 3.083328 16 H 3.308486 3.072324 2.379890 2.761191 3.833131 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 H 2.144772 2.452042 0.000000 14 H 3.418375 4.269829 5.035034 0.000000 15 H 2.761191 3.833131 3.754222 1.826039 0.000000 16 H 2.148731 3.083328 1.826039 3.754222 2.136979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576820 -0.692986 -0.227322 2 6 0 0.446958 -1.437158 0.489577 3 6 0 0.446957 1.437158 0.489577 4 6 0 -1.576820 0.692986 -0.227322 5 1 0 -1.473730 -1.235938 -1.160084 6 1 0 -2.075688 -1.235905 0.570415 7 1 0 -1.473730 1.235937 -1.160084 8 1 0 -2.075689 1.235905 0.570414 9 6 0 1.322889 -0.703594 -0.289816 10 1 0 1.870738 -1.213391 -1.081075 11 6 0 1.322889 0.703594 -0.289816 12 1 0 1.870737 1.213391 -1.081075 13 1 0 0.394097 2.517517 0.378822 14 1 0 0.394097 -2.517517 0.378821 15 1 0 0.126426 -1.068489 1.457288 16 1 0 0.126425 1.068489 1.457288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406334 3.4575580 2.2552153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92162 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19767 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022954 0.090584 -0.014186 0.570332 0.382179 0.376826 2 C 0.090584 5.097604 -0.030617 -0.014186 -0.007002 -0.008623 3 C -0.014186 -0.030617 5.097603 0.090584 0.000600 0.000867 4 C 0.570332 -0.014186 0.090584 5.022953 -0.034304 -0.038179 5 H 0.382179 -0.007002 0.000600 -0.034304 0.553315 -0.042362 6 H 0.376826 -0.008623 0.000867 -0.038179 -0.042362 0.570625 7 H -0.034304 0.000600 -0.007002 0.382179 -0.007938 0.004827 8 H -0.038179 0.000867 -0.008623 0.376826 0.004827 -0.008119 9 C -0.013594 0.564560 -0.043049 -0.022205 -0.002514 0.000309 10 H 0.000601 -0.059614 0.006654 -0.000100 0.000399 -0.000044 11 C -0.022205 -0.043049 0.564560 -0.013594 0.000449 0.000523 12 H -0.000100 0.006654 -0.059614 0.000601 -0.000006 0.000006 13 H 0.000938 0.000390 0.362274 -0.004594 -0.000024 -0.000025 14 H -0.004594 0.362274 0.000390 0.000938 -0.000780 0.000387 15 H -0.013426 0.370663 0.005835 -0.006333 0.000917 -0.002765 16 H -0.006333 0.005835 0.370663 -0.013426 -0.000001 0.000433 7 8 9 10 11 12 1 C -0.034304 -0.038179 -0.013594 0.000601 -0.022205 -0.000100 2 C 0.000600 0.000867 0.564560 -0.059614 -0.043049 0.006654 3 C -0.007002 -0.008623 -0.043049 0.006654 0.564560 -0.059614 4 C 0.382179 0.376826 -0.022205 -0.000100 -0.013594 0.000601 5 H -0.007938 0.004827 -0.002514 0.000399 0.000449 -0.000006 6 H 0.004827 -0.008119 0.000309 -0.000044 0.000523 0.000006 7 H 0.553315 -0.042362 0.000449 -0.000006 -0.002514 0.000399 8 H -0.042362 0.570625 0.000523 0.000006 0.000309 -0.000044 9 C 0.000449 0.000523 4.789073 0.369503 0.546377 -0.045300 10 H -0.000006 0.000006 0.369503 0.617449 -0.045299 -0.008005 11 C -0.002514 0.000309 0.546377 -0.045299 4.789073 0.369503 12 H 0.000399 -0.000044 -0.045300 -0.008005 0.369503 0.617449 13 H -0.000780 0.000387 0.005469 -0.000159 -0.026902 -0.007312 14 H -0.000024 -0.000025 -0.026902 -0.007312 0.005469 -0.000159 15 H -0.000001 0.000433 -0.029610 0.005451 -0.013392 -0.000012 16 H 0.000917 -0.002765 -0.013392 -0.000012 -0.029610 0.005451 13 14 15 16 1 C 0.000938 -0.004594 -0.013426 -0.006333 2 C 0.000390 0.362274 0.370663 0.005835 3 C 0.362274 0.000390 0.005835 0.370663 4 C -0.004594 0.000938 -0.006333 -0.013426 5 H -0.000024 -0.000780 0.000917 -0.000001 6 H -0.000025 0.000387 -0.002765 0.000433 7 H -0.000780 -0.000024 -0.000001 0.000917 8 H 0.000387 -0.000025 0.000433 -0.002765 9 C 0.005469 -0.026902 -0.029610 -0.013392 10 H -0.000159 -0.007312 0.005451 -0.000012 11 C -0.026902 0.005469 -0.013392 -0.029610 12 H -0.007312 -0.000159 -0.000012 0.005451 13 H 0.573356 -0.000007 -0.000092 -0.043173 14 H -0.000007 0.573356 -0.043173 -0.000092 15 H -0.000092 -0.043173 0.564545 0.005134 16 H -0.043173 -0.000092 0.005134 0.564546 Mulliken atomic charges: 1 1 C -0.297490 2 C -0.336940 3 C -0.336939 4 C -0.297490 5 H 0.152243 6 H 0.145314 7 H 0.152243 8 H 0.145314 9 C -0.079698 10 H 0.120489 11 C -0.079698 12 H 0.120489 13 H 0.140255 14 H 0.140255 15 H 0.155826 16 H 0.155826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000067 2 C -0.040858 3 C -0.040858 4 C 0.000067 9 C 0.040791 11 C 0.040791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008337 2 C 0.067022 3 C 0.067023 4 C -0.008337 5 H -0.005106 6 H 0.004339 7 H -0.005106 8 H 0.004339 9 C -0.060598 10 H 0.005080 11 C -0.060598 12 H 0.005080 13 H 0.002061 14 H 0.002061 15 H -0.004461 16 H -0.004461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009105 2 C 0.064623 3 C 0.064623 4 C -0.009104 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.055518 10 H 0.000000 11 C -0.055518 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): = 615.2084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1163 XXY= 0.0000 XXZ= -1.8799 XZZ= -1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2497 YYYY= -313.5900 ZZZZ= -102.5874 XXXY= 0.0000 XXXZ= -16.8158 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.7283 ZZZY= 0.0000 XXYY= -122.2960 XXZZ= -82.8253 YYZZ= -71.9601 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770902565D+02 E-N=-9.900785056853D+02 KE= 2.321594651232D+02 Exact polarizability: 76.083 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.599 0.000 137.838 -12.373 0.000 74.223 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -524.9858 -6.2858 -0.0007 0.0006 0.0008 10.3277 Low frequencies --- 19.8470 135.8501 203.7840 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9855 135.7950 203.7710 Red. masses -- 8.2382 2.1665 3.9498 Frc consts -- 1.3378 0.0235 0.0966 IR Inten -- 5.7949 0.7229 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 2 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 3 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 4 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 5 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 6 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 7 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 8 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 9 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 10 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 11 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 12 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 13 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 14 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 15 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 16 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 4 5 6 A A A Frequencies -- 284.4878 377.1264 404.6939 Red. masses -- 2.7213 2.5726 2.8933 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 0.25 0.10 0.07 2 6 0.05 0.04 0.16 -0.02 0.22 0.03 0.04 -0.04 0.02 3 6 0.05 -0.04 0.16 -0.02 -0.22 0.03 -0.04 -0.04 -0.02 4 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 -0.25 0.10 -0.07 5 1 0.27 -0.01 -0.05 -0.11 -0.01 -0.01 0.35 0.08 0.09 6 1 -0.01 0.00 -0.14 -0.04 -0.01 0.01 0.31 0.04 0.07 7 1 0.27 0.01 -0.05 -0.11 0.01 -0.01 -0.35 0.08 -0.09 8 1 -0.01 0.00 -0.14 -0.04 0.01 0.01 -0.31 0.04 -0.07 9 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 -0.02 -0.06 -0.05 10 1 -0.37 -0.03 -0.22 0.15 -0.12 0.06 -0.14 -0.02 -0.16 11 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 0.02 -0.06 0.05 12 1 -0.37 0.03 -0.22 0.15 0.12 0.06 0.14 -0.02 0.16 13 1 0.03 -0.03 0.28 -0.06 -0.20 0.33 0.12 -0.02 0.07 14 1 0.03 0.03 0.28 -0.06 0.20 0.33 -0.12 -0.02 -0.07 15 1 0.14 0.14 0.15 0.00 0.47 -0.06 0.29 -0.09 0.13 16 1 0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 -0.09 -0.13 7 8 9 A A A Frequencies -- 490.5032 591.2454 624.0583 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 2 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 3 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 4 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 6 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 -0.44 -0.06 -0.24 7 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 -0.44 0.06 -0.24 9 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 10 1 0.40 -0.04 0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 11 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 12 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 13 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 -0.02 -0.01 -0.06 14 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 -0.02 0.01 -0.06 15 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 16 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8427 782.4920 815.2011 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2190 0.5103 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 2 6 0.00 0.04 0.01 0.01 0.04 0.02 0.00 0.01 -0.02 3 6 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.02 4 6 -0.02 0.00 -0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 5 1 -0.02 0.00 -0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 6 1 0.02 -0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 7 1 -0.02 0.00 -0.01 0.02 0.01 0.03 0.33 -0.05 0.06 8 1 0.02 0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 9 6 0.07 0.00 0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 10 1 -0.37 0.05 -0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 11 6 0.07 0.00 0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 12 1 -0.37 -0.05 -0.29 0.12 0.02 0.14 -0.03 0.02 0.01 13 1 -0.32 -0.09 -0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 14 1 -0.32 0.09 -0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 15 1 0.19 -0.11 0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 16 1 0.19 0.11 0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.2934 910.3133 951.6106 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2464 13.8150 17.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 4 6 -0.01 0.01 0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 5 1 -0.08 0.43 -0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 6 1 0.12 -0.43 -0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 7 1 -0.08 -0.43 -0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 8 1 0.12 0.43 -0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 9 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 10 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 11 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 12 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 13 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 14 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 15 1 0.07 -0.03 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 0.07 0.03 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5176 984.5824 992.4544 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8279 1.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 -0.02 0.04 -0.05 0.00 0.04 2 6 0.01 -0.07 0.05 0.06 0.00 0.04 -0.04 0.01 -0.02 3 6 0.01 0.07 0.05 -0.06 0.00 -0.04 0.04 0.01 0.02 4 6 0.00 0.00 -0.01 -0.05 -0.02 -0.04 0.05 0.00 -0.04 5 1 -0.10 0.04 -0.05 -0.06 0.07 -0.03 0.53 0.00 0.11 6 1 -0.05 0.01 -0.03 -0.39 0.07 -0.17 -0.29 -0.05 -0.16 7 1 -0.10 -0.04 -0.05 0.06 0.07 0.03 -0.53 0.00 -0.11 8 1 -0.05 -0.01 -0.03 0.39 0.07 0.17 0.29 -0.05 0.16 9 6 0.00 -0.05 -0.06 -0.04 0.01 -0.05 0.00 0.00 -0.01 10 1 0.30 -0.07 0.16 0.25 -0.04 0.19 0.12 0.01 0.06 11 6 0.00 0.05 -0.06 0.04 0.01 0.05 0.00 0.00 0.01 12 1 0.30 0.07 0.16 -0.25 -0.04 -0.19 -0.12 0.01 -0.06 13 1 -0.55 0.03 -0.01 0.32 0.04 0.19 -0.14 -0.01 -0.05 14 1 -0.55 -0.03 -0.01 -0.32 0.04 -0.19 0.14 -0.01 0.05 15 1 0.20 0.07 0.07 -0.22 0.02 -0.07 0.19 -0.05 0.08 16 1 0.20 -0.07 0.07 0.22 0.02 0.07 -0.19 -0.05 -0.08 19 20 21 A A A Frequencies -- 1010.9692 1016.8295 1110.3298 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8811 5.3524 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 2 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 4 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 5 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 6 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.08 0.04 -0.03 7 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 8 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.10 -0.08 -0.04 -0.03 9 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 10 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 11 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 12 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 13 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 14 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 15 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 16 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6095 1255.4698 1260.5101 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 2 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 3 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 5 1 -0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 6 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 7 1 0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 8 1 0.01 0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 9 6 0.02 -0.08 -0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 10 1 -0.12 -0.32 0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 11 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 12 1 0.12 -0.32 -0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 13 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 14 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 15 1 -0.22 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 16 1 0.22 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3638 1326.9297 1454.9665 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 3 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 4 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 0.01 0.00 0.00 6 1 0.08 -0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 7 1 0.02 0.09 0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 8 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 9 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 10 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 11 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 12 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 13 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 14 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 15 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 -0.10 -0.36 0.10 16 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4558 1514.3353 1567.9568 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8584 2.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 2 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 3 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 4 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 5 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 6 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 7 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 8 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 9 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 10 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 11 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 12 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 13 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 14 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.25 15 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 16 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4738 1617.2809 3152.8192 Red. masses -- 2.4787 2.3653 1.0816 Frc consts -- 3.8018 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 0.01 0.00 3 6 -0.06 0.09 0.06 -0.10 0.10 0.10 0.00 0.01 0.00 4 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 6 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 0.02 0.02 -0.03 7 1 -0.11 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 8 1 0.04 0.21 -0.23 0.01 0.00 0.01 -0.02 0.02 0.03 9 6 0.06 0.16 -0.04 -0.11 -0.10 0.11 0.03 -0.03 -0.04 10 1 -0.10 -0.14 0.05 0.09 0.37 -0.04 -0.34 0.31 0.49 11 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 -0.03 -0.03 0.04 12 1 -0.10 0.14 0.05 -0.09 0.37 0.04 0.34 0.31 -0.49 13 1 0.07 0.07 -0.22 0.16 0.08 -0.33 0.01 -0.20 0.02 14 1 0.07 -0.07 -0.22 -0.16 0.08 0.33 -0.01 -0.20 -0.02 15 1 0.06 0.36 -0.07 -0.06 -0.38 0.03 -0.02 0.03 0.06 16 1 0.06 -0.36 -0.07 0.06 -0.38 -0.03 0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3162.2387 3163.1626 3170.4374 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9862 23.2279 26.9139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 2 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.02 0.03 -0.03 3 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.03 4 6 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 1 0.05 -0.19 -0.34 -0.01 0.03 0.05 0.02 -0.07 -0.12 6 1 -0.24 -0.27 0.41 0.03 0.04 -0.06 -0.08 -0.09 0.13 7 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 -0.02 -0.07 0.12 8 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 0.08 -0.09 -0.13 9 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 10 1 -0.05 0.05 0.07 -0.19 0.18 0.28 0.08 -0.07 -0.12 11 6 -0.01 0.00 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 12 1 0.05 0.05 -0.07 -0.19 -0.18 0.28 -0.08 -0.07 0.12 13 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 0.02 -0.51 0.06 14 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 -0.02 -0.51 -0.06 15 1 0.04 -0.05 -0.13 -0.10 0.12 0.29 -0.12 0.15 0.35 16 1 -0.04 -0.05 0.13 -0.10 -0.12 0.29 0.12 0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4628 3177.5023 3239.1077 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8886 IR Inten -- 10.6511 7.5597 1.0698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 3 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 4 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 5 1 -0.05 0.20 0.36 0.01 -0.05 -0.10 -0.06 0.27 0.46 6 1 0.24 0.26 -0.40 -0.06 -0.07 0.10 -0.17 -0.19 0.27 7 1 -0.05 -0.20 0.36 0.01 0.05 -0.10 0.06 0.27 -0.46 8 1 0.24 -0.26 -0.40 -0.06 0.07 0.10 0.17 -0.19 -0.27 9 6 -0.01 0.01 0.01 -0.03 0.02 0.04 0.00 0.00 0.00 10 1 0.10 -0.09 -0.14 0.28 -0.26 -0.40 0.01 -0.01 -0.02 11 6 -0.01 -0.01 0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 12 1 0.10 0.09 -0.14 0.28 0.26 -0.40 -0.01 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.01 0.28 -0.03 0.01 -0.16 0.02 14 1 0.00 0.01 0.00 -0.01 -0.28 -0.03 -0.01 -0.16 -0.02 15 1 -0.01 0.02 0.04 -0.09 0.11 0.26 0.06 -0.07 -0.17 16 1 -0.01 -0.02 0.04 -0.09 -0.11 0.26 -0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.7108 3247.1857 3263.4560 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1874 15.9439 22.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 2 6 -0.01 0.05 0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 -0.01 -0.05 0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 5 1 -0.01 0.04 0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 6 1 -0.02 -0.02 0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 7 1 -0.01 -0.04 0.07 0.02 0.10 -0.17 0.06 0.28 -0.48 8 1 -0.02 0.02 0.02 0.07 -0.08 -0.12 0.19 -0.22 -0.31 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.04 -0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.04 -0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 13 1 -0.03 0.43 -0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 14 1 -0.03 -0.43 -0.04 0.02 0.38 0.03 0.00 -0.05 0.00 15 1 0.17 -0.19 -0.48 -0.16 0.18 0.47 0.02 -0.02 -0.06 16 1 0.17 0.19 -0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 415.77831 521.96989 800.25230 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45756 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.2 (Joules/Mol) 88.21109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.31 542.60 582.26 (Kelvin) 705.72 850.67 897.88 1002.60 1125.83 1172.89 1230.57 1309.74 1369.15 1397.80 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.79 2255.94 2321.43 2326.90 4536.20 4549.75 4551.08 4561.55 4567.34 4571.71 4660.35 4668.41 4671.97 4695.38 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872279D-51 -51.059345 -117.568486 Total V=0 0.397881D+14 13.599753 31.314588 Vib (Bot) 0.200053D-63 -63.698855 -146.672035 Vib (Bot) 1 0.149905D+01 0.175815 0.404829 Vib (Bot) 2 0.977104D+00 -0.010059 -0.023162 Vib (Bot) 3 0.674207D+00 -0.171207 -0.394218 Vib (Bot) 4 0.480391D+00 -0.318405 -0.733156 Vib (Bot) 5 0.438904D+00 -0.357630 -0.823474 Vib (Bot) 6 0.337884D+00 -0.471232 -1.085053 Vib (Bot) 7 0.254822D+00 -0.593762 -1.367188 Vib (V=0) 0.912519D+01 0.960242 2.211039 Vib (V=0) 1 0.208023D+01 0.318112 0.732481 Vib (V=0) 2 0.159760D+01 0.203469 0.468505 Vib (V=0) 3 0.133938D+01 0.126903 0.292205 Vib (V=0) 4 0.119338D+01 0.076779 0.176789 Vib (V=0) 5 0.116531D+01 0.066441 0.152987 Vib (V=0) 6 0.110346D+01 0.042757 0.098452 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173714 11.912916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000191 -0.000000284 -0.000000821 2 6 -0.000000353 -0.000000464 0.000000174 3 6 -0.000000348 0.000000460 0.000000164 4 6 0.000000202 0.000000295 -0.000000816 5 1 0.000000201 -0.000000086 -0.000000504 6 1 -0.000000231 -0.000000059 -0.000000875 7 1 0.000000198 0.000000078 -0.000000499 8 1 -0.000000224 0.000000055 -0.000000876 9 6 0.000000519 0.000000143 0.000000712 10 1 0.000000496 -0.000000042 0.000000980 11 6 0.000000499 -0.000000122 0.000000726 12 1 0.000000497 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 18:13:23 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.5624656767,-0.6933270851,-0.2512257943 C,0,0.449439989,-1.4370275916,0.4988120229 C,0,0.4488289788,1.4372878452,0.498645116 C,0,-1.5627602724,0.692645105,-0.2513064001 H,0,-1.443975918,-1.236307623,-1.1821403219 H,0,-2.0742351061,-1.2363087058,0.5382528911 H,0,-1.4445012489,1.23556768,-1.1822840634 H,0,-2.0747605818,1.2355009149,0.5381090923 C,0,1.3378802368,-0.7033194658,-0.2661528457 H,0,1.8987413232,-1.2130423999,-1.0482908236 C,0,1.3375810722,0.703868687,-0.26623457 H,0,1.8982254017,1.2137391769,-1.0484317692 H,0,0.3975623267,2.517629879,0.3869746183 H,0,0.3986326826,-2.5174042983,0.3872669997 H,0,0.1130011046,-1.0683749121,1.461114148 H,0,0.1125467782,1.0686039137,1.4609900299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.383 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2723 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.383 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4072 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.1168 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 91.3029 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.7817 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0523 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 119.9864 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.1619 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 102.273 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 104.4756 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 84.659 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 120.0261 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 120.6604 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 114.4862 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 102.273 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 104.4755 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 84.659 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 120.0261 calculate D2E/DX2 analytically ! ! A17 A(11,3,16) 120.6604 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 114.4862 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1168 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 120.0523 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.9864 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 91.3029 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.7817 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.1619 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 118.6682 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 122.0322 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 117.9106 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 122.0322 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 118.6682 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 117.9106 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -49.4671 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -175.2735 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.7855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 73.0831 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.7233 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -166.6643 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -171.7259 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4677 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -51.4733 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 103.1993 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -102.5139 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.1993 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.2868 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 102.5139 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.2868 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -108.3643 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.8965 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 6.5457 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 172.8065 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 160.5916 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -33.1476 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) 49.4672 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,7) -73.0831 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 171.7259 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) 175.2736 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 52.7233 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) -62.4677 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) -70.7855 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) 166.6643 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) 51.4733 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,9) -57.8965 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 108.3643 calculate D2E/DX2 analytically ! ! D36 D(13,3,11,9) -172.8065 calculate D2E/DX2 analytically ! ! D37 D(13,3,11,12) -6.5457 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 33.1476 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -160.5916 calculate D2E/DX2 analytically ! ! D40 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -166.3601 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,3) 166.3601 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562466 -0.693327 -0.251226 2 6 0 0.449440 -1.437028 0.498812 3 6 0 0.448829 1.437288 0.498645 4 6 0 -1.562760 0.692645 -0.251306 5 1 0 -1.443976 -1.236308 -1.182140 6 1 0 -2.074235 -1.236309 0.538253 7 1 0 -1.444501 1.235568 -1.182284 8 1 0 -2.074761 1.235501 0.538109 9 6 0 1.337880 -0.703319 -0.266153 10 1 0 1.898741 -1.213042 -1.048291 11 6 0 1.337581 0.703869 -0.266235 12 1 0 1.898225 1.213739 -1.048432 13 1 0 0.397562 2.517630 0.386975 14 1 0 0.398633 -2.517404 0.387267 15 1 0 0.113001 -1.068375 1.461114 16 1 0 0.112547 1.068604 1.460990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272314 0.000000 3 C 3.024423 2.874316 0.000000 4 C 1.385972 3.024423 2.272314 0.000000 5 H 1.084191 2.539865 3.681829 2.145092 0.000000 6 H 1.086284 2.531952 3.676349 2.146130 1.832206 7 H 2.145092 3.681829 2.539865 1.084191 2.471875 8 H 2.146130 3.676349 2.531952 1.086284 3.076847 9 C 2.900402 1.383049 2.440805 3.219107 2.976883 10 H 3.589620 2.131706 3.394040 4.030983 3.345477 11 C 3.219107 2.440805 1.383049 2.900401 3.512866 12 H 4.030983 3.394040 2.131706 3.589620 4.146193 13 H 3.815659 3.956579 1.087307 2.753332 4.466031 14 H 2.753332 1.087307 3.956579 3.815659 2.738513 15 H 2.424862 1.084030 2.705083 2.973508 3.072324 16 H 2.973508 2.705083 1.084030 2.424862 3.836863 6 7 8 9 10 6 H 0.000000 7 H 3.076847 0.000000 8 H 2.471810 1.832206 0.000000 9 C 3.545938 3.512866 4.006492 0.000000 10 H 4.278108 4.146193 4.929579 1.089092 0.000000 11 C 4.006492 2.976883 3.545938 1.407188 2.145008 12 H 4.929579 3.345477 4.278107 2.145008 2.426782 13 H 4.497191 2.738513 2.789100 3.418375 4.269829 14 H 2.789100 4.466031 4.497191 2.144772 2.452042 15 H 2.379890 3.836863 3.308487 2.148731 3.083328 16 H 3.308486 3.072324 2.379890 2.761191 3.833131 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 H 2.144772 2.452042 0.000000 14 H 3.418375 4.269829 5.035034 0.000000 15 H 2.761191 3.833131 3.754222 1.826039 0.000000 16 H 2.148731 3.083328 1.826039 3.754222 2.136979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576820 -0.692986 -0.227322 2 6 0 0.446958 -1.437158 0.489577 3 6 0 0.446957 1.437158 0.489577 4 6 0 -1.576820 0.692986 -0.227322 5 1 0 -1.473730 -1.235938 -1.160084 6 1 0 -2.075688 -1.235905 0.570415 7 1 0 -1.473730 1.235937 -1.160084 8 1 0 -2.075689 1.235905 0.570414 9 6 0 1.322889 -0.703594 -0.289816 10 1 0 1.870738 -1.213391 -1.081075 11 6 0 1.322889 0.703594 -0.289816 12 1 0 1.870737 1.213391 -1.081075 13 1 0 0.394097 2.517517 0.378822 14 1 0 0.394097 -2.517517 0.378821 15 1 0 0.126426 -1.068489 1.457288 16 1 0 0.126425 1.068489 1.457288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406334 3.4575580 2.2552153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 223.9770902565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 1 cycles Convg = 0.3471D-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=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-14 2.16D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92162 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19767 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022953 0.090584 -0.014186 0.570332 0.382179 0.376826 2 C 0.090584 5.097603 -0.030617 -0.014185 -0.007002 -0.008623 3 C -0.014186 -0.030617 5.097604 0.090584 0.000600 0.000867 4 C 0.570332 -0.014185 0.090584 5.022954 -0.034304 -0.038179 5 H 0.382179 -0.007002 0.000600 -0.034304 0.553315 -0.042362 6 H 0.376826 -0.008623 0.000867 -0.038179 -0.042362 0.570625 7 H -0.034304 0.000600 -0.007002 0.382179 -0.007938 0.004827 8 H -0.038179 0.000867 -0.008623 0.376826 0.004827 -0.008119 9 C -0.013594 0.564560 -0.043049 -0.022205 -0.002514 0.000309 10 H 0.000601 -0.059614 0.006654 -0.000100 0.000399 -0.000044 11 C -0.022205 -0.043049 0.564560 -0.013594 0.000449 0.000523 12 H -0.000100 0.006654 -0.059614 0.000601 -0.000006 0.000006 13 H 0.000938 0.000390 0.362274 -0.004594 -0.000024 -0.000025 14 H -0.004594 0.362274 0.000390 0.000938 -0.000780 0.000387 15 H -0.013426 0.370663 0.005835 -0.006333 0.000917 -0.002765 16 H -0.006333 0.005835 0.370663 -0.013426 -0.000001 0.000433 7 8 9 10 11 12 1 C -0.034304 -0.038179 -0.013594 0.000601 -0.022205 -0.000100 2 C 0.000600 0.000867 0.564560 -0.059614 -0.043049 0.006654 3 C -0.007002 -0.008623 -0.043049 0.006654 0.564560 -0.059614 4 C 0.382179 0.376826 -0.022205 -0.000100 -0.013594 0.000601 5 H -0.007938 0.004827 -0.002514 0.000399 0.000449 -0.000006 6 H 0.004827 -0.008119 0.000309 -0.000044 0.000523 0.000006 7 H 0.553315 -0.042362 0.000449 -0.000006 -0.002514 0.000399 8 H -0.042362 0.570625 0.000523 0.000006 0.000309 -0.000044 9 C 0.000449 0.000523 4.789073 0.369503 0.546377 -0.045300 10 H -0.000006 0.000006 0.369503 0.617449 -0.045300 -0.008005 11 C -0.002514 0.000309 0.546377 -0.045300 4.789073 0.369503 12 H 0.000399 -0.000044 -0.045300 -0.008005 0.369503 0.617449 13 H -0.000780 0.000387 0.005469 -0.000159 -0.026902 -0.007312 14 H -0.000024 -0.000025 -0.026902 -0.007312 0.005469 -0.000159 15 H -0.000001 0.000433 -0.029610 0.005451 -0.013392 -0.000012 16 H 0.000917 -0.002765 -0.013392 -0.000012 -0.029610 0.005451 13 14 15 16 1 C 0.000938 -0.004594 -0.013426 -0.006333 2 C 0.000390 0.362274 0.370663 0.005835 3 C 0.362274 0.000390 0.005835 0.370663 4 C -0.004594 0.000938 -0.006333 -0.013426 5 H -0.000024 -0.000780 0.000917 -0.000001 6 H -0.000025 0.000387 -0.002765 0.000433 7 H -0.000780 -0.000024 -0.000001 0.000917 8 H 0.000387 -0.000025 0.000433 -0.002765 9 C 0.005469 -0.026902 -0.029610 -0.013392 10 H -0.000159 -0.007312 0.005451 -0.000012 11 C -0.026902 0.005469 -0.013392 -0.029610 12 H -0.007312 -0.000159 -0.000012 0.005451 13 H 0.573356 -0.000007 -0.000092 -0.043173 14 H -0.000007 0.573356 -0.043173 -0.000092 15 H -0.000092 -0.043173 0.564546 0.005134 16 H -0.043173 -0.000092 0.005134 0.564545 Mulliken atomic charges: 1 1 C -0.297490 2 C -0.336939 3 C -0.336940 4 C -0.297491 5 H 0.152243 6 H 0.145314 7 H 0.152243 8 H 0.145314 9 C -0.079698 10 H 0.120489 11 C -0.079698 12 H 0.120489 13 H 0.140255 14 H 0.140255 15 H 0.155826 16 H 0.155826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000067 2 C -0.040858 3 C -0.040858 4 C 0.000067 9 C 0.040791 11 C 0.040791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008336 2 C 0.067023 3 C 0.067022 4 C -0.008337 5 H -0.005107 6 H 0.004338 7 H -0.005106 8 H 0.004339 9 C -0.060598 10 H 0.005080 11 C -0.060598 12 H 0.005080 13 H 0.002061 14 H 0.002061 15 H -0.004461 16 H -0.004461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009104 2 C 0.064623 3 C 0.064623 4 C -0.009105 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.055518 10 H 0.000000 11 C -0.055518 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): = 615.2084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0268 ZZ= 0.9557 XY= 0.0000 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6416 YYY= 0.0000 ZZZ= 0.1712 XYY= -1.1163 XXY= 0.0000 XXZ= -1.8799 XZZ= -1.1872 YZZ= 0.0000 YYZ= -1.1642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2497 YYYY= -313.5900 ZZZZ= -102.5874 XXXY= 0.0000 XXXZ= -16.8158 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.7283 ZZZY= 0.0000 XXYY= -122.2960 XXZZ= -82.8253 YYZZ= -71.9601 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770902565D+02 E-N=-9.900785048301D+02 KE= 2.321594649060D+02 Exact polarizability: 76.083 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.599 0.000 137.838 -12.373 0.000 74.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.9859 -6.2863 -0.0005 0.0002 0.0004 10.3273 Low frequencies --- 19.8468 135.8500 203.7840 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9856 135.7949 203.7710 Red. masses -- 8.2382 2.1665 3.9498 Frc consts -- 1.3378 0.0235 0.0966 IR Inten -- 5.7949 0.7229 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 2 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 3 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 4 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 5 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 6 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 7 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 8 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 9 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 10 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 11 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 12 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 13 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 14 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 15 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 16 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 4 5 6 A A A Frequencies -- 284.4878 377.1264 404.6939 Red. masses -- 2.7213 2.5726 2.8933 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 0.25 0.10 0.07 2 6 0.05 0.04 0.16 -0.02 0.22 0.03 0.04 -0.04 0.02 3 6 0.05 -0.04 0.16 -0.02 -0.22 0.03 -0.04 -0.04 -0.02 4 6 0.10 0.00 -0.07 -0.08 0.00 -0.01 -0.25 0.10 -0.07 5 1 0.27 -0.01 -0.05 -0.11 -0.01 -0.01 0.35 0.08 0.09 6 1 -0.01 0.00 -0.14 -0.04 -0.01 0.01 0.31 0.04 0.07 7 1 0.27 0.01 -0.05 -0.11 0.01 -0.01 -0.35 0.08 -0.09 8 1 -0.01 0.00 -0.14 -0.04 0.01 0.01 -0.31 0.04 -0.07 9 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 -0.02 -0.06 -0.05 10 1 -0.37 -0.03 -0.22 0.15 -0.12 0.06 -0.14 -0.02 -0.16 11 6 -0.16 0.00 -0.09 0.10 0.00 -0.05 0.02 -0.06 0.05 12 1 -0.37 0.03 -0.22 0.15 0.12 0.06 0.14 -0.02 0.16 13 1 0.03 -0.03 0.28 -0.06 -0.20 0.33 0.12 -0.02 0.07 14 1 0.03 0.03 0.28 -0.06 0.20 0.33 -0.12 -0.02 -0.07 15 1 0.14 0.14 0.15 0.00 0.47 -0.06 0.29 -0.09 0.13 16 1 0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 -0.09 -0.13 7 8 9 A A A Frequencies -- 490.5032 591.2454 624.0583 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 2 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 3 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 4 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 6 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 -0.44 -0.06 -0.24 7 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 -0.44 0.06 -0.24 9 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 10 1 0.40 -0.04 0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 11 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 12 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 13 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 -0.02 -0.01 -0.06 14 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 -0.02 0.01 -0.06 15 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 16 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8427 782.4919 815.2012 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2190 0.5103 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 2 6 0.00 0.04 0.01 0.01 0.04 0.02 0.00 0.01 -0.02 3 6 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.02 4 6 -0.02 0.00 -0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 5 1 -0.02 0.00 -0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 6 1 0.02 -0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 7 1 -0.02 0.00 -0.01 0.02 0.01 0.03 0.33 -0.05 0.06 8 1 0.02 0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 9 6 0.07 0.00 0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 10 1 -0.37 0.05 -0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 11 6 0.07 0.00 0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 12 1 -0.37 -0.05 -0.29 0.12 0.02 0.14 -0.03 0.02 0.01 13 1 -0.32 -0.09 -0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 14 1 -0.32 0.09 -0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 15 1 0.19 -0.11 0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 16 1 0.19 0.11 0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 13 14 15 A A A Frequencies -- 855.2935 910.3133 951.6106 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2464 13.8151 17.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 4 6 -0.01 0.01 0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 5 1 -0.08 0.43 -0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 6 1 0.12 -0.43 -0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 7 1 -0.08 -0.43 -0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 8 1 0.12 0.43 -0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 9 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 10 1 0.00 0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 11 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 12 1 0.00 -0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 13 1 0.08 0.01 0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 14 1 0.08 -0.01 0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 15 1 0.07 -0.03 0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 0.07 0.03 0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5176 984.5824 992.4545 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8280 1.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 -0.02 0.04 -0.05 0.00 0.04 2 6 0.01 -0.07 0.05 0.06 0.00 0.04 -0.04 0.01 -0.02 3 6 0.01 0.07 0.05 -0.06 0.00 -0.04 0.04 0.01 0.02 4 6 0.00 0.00 -0.01 -0.05 -0.02 -0.04 0.05 0.00 -0.04 5 1 -0.10 0.04 -0.05 -0.06 0.07 -0.03 0.53 0.00 0.11 6 1 -0.05 0.01 -0.03 -0.39 0.07 -0.17 -0.29 -0.05 -0.16 7 1 -0.10 -0.04 -0.05 0.06 0.07 0.03 -0.53 0.00 -0.11 8 1 -0.05 -0.01 -0.03 0.39 0.07 0.17 0.29 -0.05 0.16 9 6 0.00 -0.05 -0.06 -0.04 0.01 -0.05 0.00 0.00 -0.01 10 1 0.30 -0.07 0.16 0.25 -0.04 0.19 0.12 0.01 0.06 11 6 0.00 0.05 -0.06 0.04 0.01 0.05 0.00 0.00 0.01 12 1 0.30 0.07 0.16 -0.25 -0.04 -0.19 -0.12 0.01 -0.06 13 1 -0.55 0.03 -0.01 0.32 0.04 0.19 -0.14 -0.01 -0.05 14 1 -0.55 -0.03 -0.01 -0.32 0.04 -0.19 0.14 -0.01 0.05 15 1 0.20 0.07 0.07 -0.22 0.02 -0.07 0.19 -0.05 0.08 16 1 0.20 -0.07 0.07 0.22 0.02 0.07 -0.19 -0.05 -0.08 19 20 21 A A A Frequencies -- 1010.9692 1016.8295 1110.3297 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8811 5.3524 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 2 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 4 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 5 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 6 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.08 0.04 -0.03 7 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 8 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.10 -0.08 -0.04 -0.03 9 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 10 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 11 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 12 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 13 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 14 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 15 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 16 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6095 1255.4699 1260.5102 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 2 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 3 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 5 1 -0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 6 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 7 1 0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 8 1 0.01 0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 9 6 0.02 -0.08 -0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 10 1 -0.12 -0.32 0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 11 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 12 1 0.12 -0.32 -0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 13 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 14 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 15 1 -0.22 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 16 1 0.22 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3637 1326.9297 1454.9665 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 3 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 4 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 0.01 0.00 0.00 6 1 0.08 -0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 7 1 0.02 0.09 0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 8 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 9 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 10 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 11 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 12 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 13 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 14 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 15 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 -0.10 -0.36 0.10 16 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4560 1514.3353 1567.9569 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8584 2.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 2 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 3 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 4 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 5 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 6 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 7 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 8 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 9 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 10 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 11 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 12 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 13 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 14 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.25 15 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 16 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4738 1617.2809 3152.8192 Red. masses -- 2.4787 2.3653 1.0816 Frc consts -- 3.8018 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 0.01 0.00 3 6 -0.06 0.09 0.06 -0.10 0.10 0.10 0.00 0.01 0.00 4 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 6 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 0.02 0.02 -0.03 7 1 -0.11 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 8 1 0.04 0.21 -0.23 0.01 0.00 0.01 -0.02 0.02 0.03 9 6 0.06 0.16 -0.04 -0.11 -0.10 0.11 0.03 -0.03 -0.04 10 1 -0.10 -0.14 0.05 0.09 0.37 -0.04 -0.34 0.31 0.49 11 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 -0.03 -0.03 0.04 12 1 -0.10 0.14 0.05 -0.09 0.37 0.04 0.34 0.31 -0.49 13 1 0.07 0.07 -0.22 0.16 0.08 -0.33 0.01 -0.20 0.02 14 1 0.07 -0.07 -0.22 -0.16 0.08 0.33 -0.01 -0.20 -0.02 15 1 0.06 0.36 -0.07 -0.06 -0.38 0.03 -0.02 0.03 0.06 16 1 0.06 -0.36 -0.07 0.06 -0.38 -0.03 0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3162.2387 3163.1626 3170.4374 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9862 23.2279 26.9139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 2 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.02 0.03 -0.03 3 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.03 4 6 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 1 0.05 -0.19 -0.34 -0.01 0.03 0.05 0.02 -0.07 -0.12 6 1 -0.24 -0.27 0.41 0.03 0.04 -0.06 -0.08 -0.09 0.13 7 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 -0.02 -0.07 0.12 8 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 0.08 -0.09 -0.13 9 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 10 1 -0.05 0.05 0.07 -0.19 0.18 0.28 0.08 -0.07 -0.12 11 6 -0.01 0.00 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 12 1 0.05 0.05 -0.07 -0.19 -0.18 0.28 -0.08 -0.07 0.12 13 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 0.02 -0.51 0.06 14 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 -0.02 -0.51 -0.06 15 1 0.04 -0.05 -0.13 -0.10 0.12 0.29 -0.12 0.15 0.35 16 1 -0.04 -0.05 0.13 -0.10 -0.12 0.29 0.12 0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4628 3177.5023 3239.1077 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8886 IR Inten -- 10.6511 7.5596 1.0698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 3 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 4 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 5 1 -0.05 0.20 0.36 0.01 -0.05 -0.10 -0.06 0.27 0.46 6 1 0.24 0.26 -0.40 -0.06 -0.07 0.10 -0.17 -0.19 0.27 7 1 -0.05 -0.20 0.36 0.01 0.05 -0.10 0.06 0.27 -0.46 8 1 0.24 -0.26 -0.40 -0.06 0.07 0.10 0.17 -0.19 -0.27 9 6 -0.01 0.01 0.01 -0.03 0.02 0.04 0.00 0.00 0.00 10 1 0.10 -0.09 -0.14 0.28 -0.26 -0.40 0.01 -0.01 -0.02 11 6 -0.01 -0.01 0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 12 1 0.10 0.09 -0.14 0.28 0.26 -0.40 -0.01 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.01 0.28 -0.03 0.01 -0.16 0.02 14 1 0.00 0.01 0.00 -0.01 -0.28 -0.03 -0.01 -0.16 -0.02 15 1 -0.01 0.02 0.04 -0.09 0.11 0.26 0.06 -0.07 -0.17 16 1 -0.01 -0.02 0.04 -0.09 -0.11 0.26 -0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.7108 3247.1857 3263.4560 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1874 15.9439 22.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 2 6 -0.01 0.05 0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 -0.01 -0.05 0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 5 1 -0.01 0.04 0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 6 1 -0.02 -0.02 0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 7 1 -0.01 -0.04 0.07 0.02 0.10 -0.17 0.06 0.28 -0.48 8 1 -0.02 0.02 0.02 0.07 -0.08 -0.12 0.19 -0.22 -0.31 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.04 -0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.04 -0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 13 1 -0.03 0.43 -0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 14 1 -0.03 -0.43 -0.04 0.02 0.38 0.03 0.00 -0.05 0.00 15 1 0.17 -0.19 -0.48 -0.16 0.18 0.47 0.02 -0.02 -0.06 16 1 0.17 0.19 -0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 415.77831 521.96989 800.25230 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45756 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.2 (Joules/Mol) 88.21109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.31 542.60 582.26 (Kelvin) 705.72 850.67 897.88 1002.60 1125.83 1172.89 1230.58 1309.74 1369.15 1397.80 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.79 2255.94 2321.43 2326.90 4536.20 4549.75 4551.08 4561.55 4567.34 4571.71 4660.35 4668.41 4671.97 4695.38 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872278D-51 -51.059345 -117.568487 Total V=0 0.397881D+14 13.599753 31.314589 Vib (Bot) 0.200053D-63 -63.698856 -146.672036 Vib (Bot) 1 0.149905D+01 0.175815 0.404830 Vib (Bot) 2 0.977104D+00 -0.010059 -0.023162 Vib (Bot) 3 0.674207D+00 -0.171207 -0.394218 Vib (Bot) 4 0.480391D+00 -0.318405 -0.733156 Vib (Bot) 5 0.438904D+00 -0.357630 -0.823474 Vib (Bot) 6 0.337884D+00 -0.471232 -1.085053 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912520D+01 0.960242 2.211039 Vib (V=0) 1 0.208024D+01 0.318113 0.732481 Vib (V=0) 2 0.159760D+01 0.203469 0.468505 Vib (V=0) 3 0.133938D+01 0.126903 0.292205 Vib (V=0) 4 0.119338D+01 0.076779 0.176789 Vib (V=0) 5 0.116531D+01 0.066441 0.152987 Vib (V=0) 6 0.110346D+01 0.042757 0.098452 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173714 11.912916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000196 -0.000000305 -0.000000831 2 6 -0.000000313 -0.000000443 0.000000151 3 6 -0.000000377 0.000000475 0.000000176 4 6 0.000000186 0.000000237 -0.000000817 5 1 0.000000198 -0.000000065 -0.000000479 6 1 -0.000000219 -0.000000041 -0.000000890 7 1 0.000000200 0.000000089 -0.000000504 8 1 -0.000000228 0.000000067 -0.000000870 9 6 0.000000448 0.000000068 0.000000757 10 1 0.000000500 -0.000000031 0.000000976 11 6 0.000000550 -0.000000145 0.000000711 12 1 0.000000502 0.000000053 0.000000971 13 1 -0.000000230 0.000000056 0.000000270 14 1 -0.000000232 -0.000000010 0.000000273 15 1 -0.000000589 -0.000000174 0.000000043 16 1 -0.000000591 0.000000170 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000976 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000592 RMS 0.000000150 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03351 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02216 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04376 0.04884 Eigenvalues --- 0.04978 0.05175 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09198 0.12112 Eigenvalues --- 0.12625 0.14230 0.16778 0.35299 0.35389 Eigenvalues --- 0.35947 0.35977 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46108 Eigenvalues --- 0.46311 0.50330 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D24 1 0.58139 0.58139 0.18805 -0.18805 0.17704 D38 D23 D39 A9 A15 1 -0.17704 0.15009 -0.15009 -0.11827 -0.11827 Angle between quadratic step and forces= 55.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29405 0.00000 0.00000 0.00000 0.00000 4.29405 R2 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R3 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R4 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R5 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29405 0.00000 0.00000 0.00000 0.00000 4.29405 R9 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R15 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R16 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A2 1.59354 0.00000 0.00000 0.00001 0.00001 1.59354 A3 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A4 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A5 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A6 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A7 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A8 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A9 1.47758 0.00000 0.00000 0.00000 0.00000 1.47758 A10 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A11 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A12 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A13 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A14 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A15 1.47758 0.00000 0.00000 0.00000 0.00000 1.47758 A16 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A17 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A18 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A19 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A20 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A21 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A22 1.59354 0.00000 0.00000 0.00001 0.00001 1.59354 A23 1.58444 0.00000 0.00000 0.00000 0.00000 1.58444 A24 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A25 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A26 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A27 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A28 2.12986 0.00000 0.00000 0.00000 0.00000 2.12987 A29 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A30 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 D1 -0.86336 0.00000 0.00000 0.00001 0.00001 -0.86336 D2 -3.05910 0.00000 0.00000 0.00000 0.00000 -3.05910 D3 1.23544 0.00000 0.00000 0.00001 0.00001 1.23545 D4 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D5 -0.92020 0.00000 0.00000 0.00001 0.00001 -0.92019 D6 -2.90884 0.00000 0.00000 0.00001 0.00001 -2.90883 D7 -2.99718 0.00000 0.00000 0.00001 0.00001 -2.99717 D8 1.09027 0.00000 0.00000 0.00001 0.00001 1.09027 D9 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.80117 0.00000 0.00000 0.00001 0.00001 1.80118 D12 -1.78921 0.00000 0.00000 0.00001 0.00001 -1.78920 D13 -1.80117 0.00000 0.00000 -0.00001 -0.00001 -1.80118 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 D16 1.78921 0.00000 0.00000 0.00000 0.00000 1.78920 D17 -2.69281 0.00000 0.00000 0.00000 0.00000 -2.69281 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.89131 0.00000 0.00000 -0.00001 -0.00001 -1.89132 D20 1.01048 0.00000 0.00000 -0.00001 -0.00001 1.01048 D21 0.11424 0.00000 0.00000 0.00000 0.00000 0.11424 D22 3.01604 0.00000 0.00000 0.00000 0.00000 3.01604 D23 2.80285 0.00000 0.00000 -0.00001 -0.00001 2.80285 D24 -0.57854 0.00000 0.00000 -0.00001 -0.00001 -0.57854 D25 0.86336 0.00000 0.00000 -0.00001 -0.00001 0.86336 D26 -1.27554 0.00000 0.00000 -0.00001 -0.00001 -1.27555 D27 2.99718 0.00000 0.00000 -0.00001 -0.00001 2.99717 D28 3.05910 0.00000 0.00000 0.00000 0.00000 3.05910 D29 0.92020 0.00000 0.00000 -0.00001 -0.00001 0.92019 D30 -1.09027 0.00000 0.00000 -0.00001 -0.00001 -1.09027 D31 -1.23544 0.00000 0.00000 -0.00001 -0.00001 -1.23545 D32 2.90884 0.00000 0.00000 -0.00001 -0.00001 2.90883 D33 0.89838 0.00000 0.00000 -0.00001 -0.00001 0.89837 D34 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D35 1.89131 0.00000 0.00000 0.00001 0.00001 1.89132 D36 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D37 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11424 D38 0.57854 0.00000 0.00000 0.00001 0.00001 0.57854 D39 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80285 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.90353 0.00000 0.00000 0.00000 0.00000 -2.90353 D42 2.90353 0.00000 0.00000 0.00000 0.00000 2.90353 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.845776D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,9) 1.383 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,11) 1.383 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4072 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.1168 -DE/DX = 0.0 ! ! A2 A(2,1,5) 91.3029 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.7817 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0523 -DE/DX = 0.0 ! ! A5 A(4,1,6) 119.9864 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1619 -DE/DX = 0.0 ! ! A7 A(1,2,9) 102.273 -DE/DX = 0.0 ! ! A8 A(1,2,14) 104.4756 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.659 -DE/DX = 0.0 ! ! A10 A(9,2,14) 120.0261 -DE/DX = 0.0 ! ! A11 A(9,2,15) 120.6604 -DE/DX = 0.0 ! ! A12 A(14,2,15) 114.4862 -DE/DX = 0.0 ! ! A13 A(4,3,11) 102.273 -DE/DX = 0.0 ! ! A14 A(4,3,13) 104.4755 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.659 -DE/DX = 0.0 ! ! A16 A(11,3,13) 120.0261 -DE/DX = 0.0 ! ! A17 A(11,3,16) 120.6604 -DE/DX = 0.0 ! ! A18 A(13,3,16) 114.4862 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1168 -DE/DX = 0.0 ! ! A20 A(1,4,7) 120.0523 -DE/DX = 0.0 ! ! A21 A(1,4,8) 119.9864 -DE/DX = 0.0 ! ! A22 A(3,4,7) 91.3029 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.7817 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1619 -DE/DX = 0.0 ! ! A25 A(2,9,10) 118.6682 -DE/DX = 0.0 ! ! A26 A(2,9,11) 122.0322 -DE/DX = 0.0 ! ! A27 A(10,9,11) 117.9106 -DE/DX = 0.0 ! ! A28 A(3,11,9) 122.0322 -DE/DX = 0.0 ! ! A29 A(3,11,12) 118.6682 -DE/DX = 0.0 ! ! A30 A(9,11,12) 117.9106 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -49.4671 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -175.2735 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.7855 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 73.0831 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -52.7233 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -166.6643 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -171.7259 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 62.4677 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -51.4733 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 103.1993 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -102.5139 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1993 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2868 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 102.5139 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2868 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -108.3643 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.8965 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 6.5457 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 172.8065 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 160.5916 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -33.1476 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) 49.4672 -DE/DX = 0.0 ! ! D26 D(11,3,4,7) -73.0831 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 171.7259 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) 175.2736 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) 52.7233 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -62.4677 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) -70.7855 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) 166.6643 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) 51.4733 -DE/DX = 0.0 ! ! D34 D(4,3,11,9) -57.8965 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 108.3643 -DE/DX = 0.0 ! ! D36 D(13,3,11,9) -172.8065 -DE/DX = 0.0 ! ! D37 D(13,3,11,12) -6.5457 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 33.1476 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -160.5916 -DE/DX = 0.0 ! ! D40 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -166.3601 -DE/DX = 0.0 ! ! D42 D(10,9,11,3) 166.3601 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 15.8 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 16 18:14:43 2010.