Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2015 ****************************************** %chk=chari_g) OF.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=4,38=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=-5,75=-5,140=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41241 0.00003 -0.27758 H -1.80414 0.00011 -1.27959 C -0.97722 -1.20637 0.25662 H -1.30073 -2.12579 -0.19923 H -0.82321 -1.27883 1.31731 C -0.97721 1.20635 0.25676 H -0.82305 1.27863 1.31742 H -1.30068 2.12585 -0.19895 C 1.41241 0.00003 0.27758 H 1.80414 0.00011 1.27959 C 0.9772 1.20635 -0.25676 H 0.82304 1.27863 -1.31742 H 1.30068 2.12585 0.19895 C 0.97723 -1.20637 -0.25662 H 0.82321 -1.27883 -1.31731 H 1.30073 -2.12578 0.19923 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1793 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1776 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5289 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.006 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8903 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8475 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8142 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5557 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4375 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8899 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0088 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8436 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4371 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5524 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1777 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1793 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5289 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8435 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4371 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5524 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8899 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0088 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8474 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4375 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5557 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8903 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.006 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0501 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4847 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2389 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7437 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8217 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4547 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4939 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0508 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2327 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8121 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7448 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4612 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9407 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.4218 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8339 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8339 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4714 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2729 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4218 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2157 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.4714 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9566 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 66.4044 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.8502 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.4043 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -172.2347 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4892 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8502 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4892 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 59.2562 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2328 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.4939 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 18.0508 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4612 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -35.812 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.7448 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.239 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4847 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0499 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4547 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8216 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7437 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -1.412413 0.000029 -0.277579 2 1 0 -1.804139 0.000106 -1.279591 3 6 0 -0.977223 -1.206372 0.256624 4 1 0 -1.300730 -2.125785 -0.199229 5 1 0 -0.823211 -1.278831 1.317306 6 6 0 -0.977205 1.206346 0.256755 7 1 0 -0.823045 1.278628 1.317421 8 1 0 -1.300681 2.125845 -0.198948 9 6 0 1.412413 0.000031 0.277579 10 1 0 1.804140 0.000108 1.279590 11 6 0 0.977204 1.206347 -0.256755 12 1 0 0.823043 1.278629 -1.317421 13 1 0 1.300679 2.125846 0.198948 14 6 0 0.977225 -1.206371 -0.256624 15 1 0 0.823212 -1.278830 -1.317305 16 1 0 1.300732 -2.125784 0.199230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121164 0.000000 4 H 2.130187 2.437215 1.076001 0.000000 5 H 2.127510 3.056432 1.074252 1.801453 0.000000 6 C 1.389287 2.121130 2.412718 3.378711 2.706397 7 H 2.127486 3.056409 2.706342 3.757451 2.557459 8 H 2.130202 2.437217 3.378734 4.251630 3.757502 9 C 2.878861 3.573652 2.676977 3.479595 2.777505 10 H 3.573652 4.423696 3.199693 4.043086 2.922342 11 C 2.676921 3.199544 3.147150 4.036756 3.448952 12 H 2.777292 2.922009 3.448740 4.165429 4.023996 13 H 3.479518 4.042863 4.036811 5.000224 4.165748 14 C 2.676978 3.199693 2.020715 2.457172 2.392504 15 H 2.777504 2.922340 2.392503 2.545301 3.106748 16 H 3.479595 4.043086 2.457171 2.631801 2.545301 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801468 0.000000 9 C 2.676921 2.777293 3.479518 0.000000 10 H 3.199544 2.922011 4.042864 1.075861 0.000000 11 C 2.020744 2.392520 2.457148 1.389287 2.121130 12 H 2.392519 3.106766 2.545380 2.127486 3.056409 13 H 2.457148 2.545381 2.631615 2.130201 2.437216 14 C 3.147151 3.448740 4.036811 1.389305 2.121163 15 H 3.448951 4.023995 4.165748 2.127510 3.056430 16 H 4.036756 4.165429 5.000224 2.130188 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.076002 1.801468 0.000000 14 C 2.412718 2.706342 3.378733 0.000000 15 H 2.706397 2.557459 3.757501 1.074251 0.000000 16 H 3.378711 3.757452 4.251630 1.076002 1.801454 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 -1.412413 -0.000030 0.277579 2 1 0 -1.804139 -0.000108 1.279591 3 6 0 -0.977224 1.206371 -0.256624 4 1 0 -1.300732 2.125784 0.199229 5 1 0 -0.823212 1.278830 -1.317306 6 6 0 -0.977204 -1.206347 -0.256755 7 1 0 -0.823044 -1.278629 -1.317421 8 1 0 -1.300680 -2.125846 0.198948 9 6 0 1.412413 -0.000030 -0.277579 10 1 0 1.804140 -0.000107 -1.279590 11 6 0 0.977205 -1.206346 0.256755 12 1 0 0.823044 -1.278629 1.317421 13 1 0 1.300680 -2.125845 -0.198948 14 6 0 0.977224 1.206372 0.256624 15 1 0 0.823211 1.278830 1.317305 16 1 0 1.300730 2.125785 -0.199230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895920 4.0334842 2.4711712 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452555930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554424961 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18065 -10.18065 -10.18064 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16428 -0.80942 -0.75410 -0.69866 -0.63360 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19863 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11103 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31509 0.32008 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50416 0.50724 0.51350 Alpha virt. eigenvalues -- 0.52532 0.57455 0.57516 0.60772 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73330 0.75330 Alpha virt. eigenvalues -- 0.80028 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96016 0.97167 0.99105 1.07676 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22739 1.23554 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41913 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74425 1.74791 1.79717 1.81752 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02580 2.04819 2.07405 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17396 4.27044 4.28232 4.41840 Alpha virt. eigenvalues -- 4.42265 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786101 0.379934 0.566672 -0.028259 -0.033446 0.566697 2 H 0.379934 0.617872 -0.054912 -0.007562 0.005997 -0.054914 3 C 0.566672 -0.054912 5.088359 0.362203 0.377034 -0.046236 4 H -0.028259 -0.007562 0.362203 0.574613 -0.042449 0.005821 5 H -0.033446 0.005997 0.377034 -0.042449 0.571767 -0.009258 6 C 0.566697 -0.054914 -0.046236 0.005821 -0.009258 5.088366 7 H -0.033450 0.005998 -0.009259 -0.000096 0.005312 0.377035 8 H -0.028258 -0.007562 0.005821 -0.000231 -0.000096 0.362202 9 C -0.052428 -0.000374 -0.038324 0.001938 -0.006972 -0.038325 10 H -0.000374 0.000027 -0.001118 -0.000045 0.001549 -0.001120 11 C -0.038325 -0.001120 -0.023382 0.000595 -0.000202 0.137282 12 H -0.006973 0.001550 -0.000202 -0.000044 0.000080 -0.020604 13 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008702 14 C -0.038324 -0.001118 0.137318 -0.008703 -0.020605 -0.023382 15 H -0.006972 0.001549 -0.020605 -0.002029 0.002257 -0.000202 16 H 0.001938 -0.000045 -0.008703 -0.000769 -0.002029 0.000595 7 8 9 10 11 12 1 C -0.033450 -0.028258 -0.052428 -0.000374 -0.038325 -0.006973 2 H 0.005998 -0.007562 -0.000374 0.000027 -0.001120 0.001550 3 C -0.009259 0.005821 -0.038324 -0.001118 -0.023382 -0.000202 4 H -0.000096 -0.000231 0.001938 -0.000045 0.000595 -0.000044 5 H 0.005312 -0.000096 -0.006972 0.001549 -0.000202 0.000080 6 C 0.377035 0.362202 -0.038325 -0.001120 0.137282 -0.020604 7 H 0.571767 -0.042448 -0.006973 0.001550 -0.020604 0.002257 8 H -0.042448 0.574607 0.001937 -0.000045 -0.008702 -0.002028 9 C -0.006973 0.001937 4.786101 0.379934 0.566697 -0.033450 10 H 0.001550 -0.000045 0.379934 0.617872 -0.054914 0.005998 11 C -0.020604 -0.008702 0.566697 -0.054914 5.088366 0.377035 12 H 0.002257 -0.002028 -0.033450 0.005998 0.377035 0.571767 13 H -0.002028 -0.000770 -0.028258 -0.007562 0.362202 -0.042448 14 C -0.000202 0.000595 0.566672 -0.054912 -0.046236 -0.009259 15 H 0.000080 -0.000044 -0.033446 0.005997 -0.009258 0.005312 16 H -0.000044 -0.000002 -0.028259 -0.007562 0.005821 -0.000096 13 14 15 16 1 C 0.001937 -0.038324 -0.006972 0.001938 2 H -0.000045 -0.001118 0.001549 -0.000045 3 C 0.000595 0.137318 -0.020605 -0.008703 4 H -0.000002 -0.008703 -0.002029 -0.000769 5 H -0.000044 -0.020605 0.002257 -0.002029 6 C -0.008702 -0.023382 -0.000202 0.000595 7 H -0.002028 -0.000202 0.000080 -0.000044 8 H -0.000770 0.000595 -0.000044 -0.000002 9 C -0.028258 0.566672 -0.033446 -0.028259 10 H -0.007562 -0.054912 0.005997 -0.007562 11 C 0.362202 -0.046236 -0.009258 0.005821 12 H -0.042448 -0.009259 0.005312 -0.000096 13 H 0.574607 0.005821 -0.000096 -0.000231 14 C 0.005821 5.088359 0.377034 0.362203 15 H -0.000096 0.377034 0.571766 -0.042449 16 H -0.000231 0.362203 -0.042449 0.574613 Mulliken charges: 1 1 C -0.036468 2 H 0.114724 3 C -0.335260 4 H 0.145020 5 H 0.151108 6 C -0.335254 7 H 0.151107 8 H 0.145023 9 C -0.036468 10 H 0.114724 11 C -0.335254 12 H 0.151107 13 H 0.145023 14 C -0.335260 15 H 0.151108 16 H 0.145020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078255 3 C -0.039132 6 C -0.039123 9 C 0.078255 11 C -0.039123 14 C -0.039132 APT charges: 1 1 C -0.409708 2 H 0.421593 3 C -0.870152 4 H 0.496839 5 H 0.367356 6 C -0.870085 7 H 0.367311 8 H 0.496846 9 C -0.409709 10 H 0.421594 11 C -0.870085 12 H 0.367311 13 H 0.496846 14 C -0.870151 15 H 0.367355 16 H 0.496839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011885 3 C -0.005957 6 C -0.005928 9 C 0.011884 11 C -0.005928 14 C -0.005956 Electronic spatial extent (au): = 567.6674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4620 ZZ= -36.1370 XY= 0.0000 XZ= -1.7054 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2688 YY= 2.4720 ZZ= 1.7969 XY= 0.0000 XZ= -1.7054 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7584 YYYY= -312.5115 ZZZZ= -90.7457 XXXY= 0.0000 XXXZ= -10.3607 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5127 ZZZY= 0.0000 XXYY= -110.9573 XXZZ= -72.9775 YYZZ= -69.1477 XXYZ= 0.0000 YYXZ= -3.5262 ZZXY= 0.0000 N-N= 2.317452555930D+02 E-N=-1.005885396736D+03 KE= 2.325120754076D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.958 0.000 121.007 -11.592 0.000 77.544 Calling FoFJK, ICntrl= 100147 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 -0.009036028 -0.000001378 0.004061713 2 1 -0.002576773 -0.000001269 -0.009814938 3 6 0.005756875 -0.002007366 -0.004188136 4 1 -0.003761007 -0.008012603 -0.002737544 5 1 0.000690363 -0.001059716 0.009243376 6 6 0.005750574 0.002009182 -0.004190690 7 1 0.000690869 0.001062016 0.009247361 8 1 -0.003762790 0.008011148 -0.002735474 9 6 0.009036158 -0.000002081 -0.004062011 10 1 0.002576890 -0.000001207 0.009815338 11 6 -0.005750895 0.002009421 0.004190375 12 1 -0.000690808 0.001061998 -0.009247252 13 1 0.003762842 0.008011357 0.002735540 14 6 -0.005756914 -0.002007383 0.004188944 15 1 -0.000690371 -0.001059814 -0.009243961 16 1 0.003761016 -0.008012305 0.002737361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815338 RMS 0.005229459 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012549342 RMS 0.004205371 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03920 0.00491 0.00799 0.00991 0.01202 Eigenvalues --- 0.01534 0.02483 0.02619 0.03859 0.03980 Eigenvalues --- 0.04154 0.04303 0.05337 0.05420 0.05423 Eigenvalues --- 0.05600 0.05683 0.05839 0.06149 0.06785 Eigenvalues --- 0.06970 0.07252 0.08257 0.10873 0.11934 Eigenvalues --- 0.13736 0.14585 0.15208 0.37508 0.37918 Eigenvalues --- 0.38037 0.38157 0.38182 0.38291 0.38300 Eigenvalues --- 0.38592 0.38662 0.38725 0.38930 0.45514 Eigenvalues --- 0.49229 0.51937 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D11 D42 1 0.56609 -0.56607 0.11283 0.11283 0.11281 D4 D33 D8 D39 D1 1 0.11281 0.10995 0.10995 0.10993 0.10993 RFO step: Lambda0=3.822978357D-10 Lambda=-4.47623951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622126 RMS(Int)= 0.00045731 Iteration 2 RMS(Cart)= 0.00033320 RMS(Int)= 0.00027563 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R2 2.62540 0.01255 0.00000 0.02823 0.02823 2.65364 R3 2.62537 0.01255 0.00000 0.02826 0.02826 2.65363 R4 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R5 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R6 3.81860 0.00287 0.00000 -0.04374 -0.04374 3.77486 R7 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R8 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R9 3.81865 0.00288 0.00000 -0.04380 -0.04380 3.77485 R10 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R11 2.62537 0.01255 0.00000 0.02826 0.02826 2.65363 R12 2.62541 0.01255 0.00000 0.02823 0.02823 2.65364 R13 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R14 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R15 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 R16 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 A1 2.06262 -0.00022 0.00000 -0.00606 -0.00643 2.05619 A2 2.06259 -0.00022 0.00000 -0.00604 -0.00641 2.05618 A3 2.10363 0.00012 0.00000 -0.00489 -0.00553 2.09809 A4 2.07705 0.00002 0.00000 -0.00680 -0.00750 2.06955 A5 2.07503 -0.00029 0.00000 -0.01058 -0.01111 2.06392 A6 1.77757 0.00060 0.00000 0.02124 0.02124 1.79882 A7 1.98643 -0.00042 0.00000 -0.01493 -0.01546 1.97097 A8 1.75503 0.00088 0.00000 0.02445 0.02442 1.77945 A9 1.68315 -0.00028 0.00000 0.01146 0.01159 1.69474 A10 2.07502 -0.00029 0.00000 -0.01058 -0.01111 2.06391 A11 2.07709 0.00002 0.00000 -0.00682 -0.00753 2.06957 A12 1.77751 0.00060 0.00000 0.02128 0.02128 1.79879 A13 1.98647 -0.00042 0.00000 -0.01496 -0.01549 1.97097 A14 1.68314 -0.00028 0.00000 0.01148 0.01161 1.69475 A15 1.75497 0.00088 0.00000 0.02451 0.02448 1.77945 A16 2.06259 -0.00022 0.00000 -0.00604 -0.00641 2.05618 A17 2.06262 -0.00022 0.00000 -0.00606 -0.00643 2.05619 A18 2.10363 0.00012 0.00000 -0.00489 -0.00553 2.09809 A19 1.77751 0.00060 0.00000 0.02128 0.02128 1.79879 A20 1.68314 -0.00028 0.00000 0.01148 0.01161 1.69475 A21 1.75497 0.00088 0.00000 0.02451 0.02448 1.77945 A22 2.07502 -0.00029 0.00000 -0.01058 -0.01111 2.06391 A23 2.07709 0.00002 0.00000 -0.00682 -0.00753 2.06957 A24 1.98647 -0.00042 0.00000 -0.01496 -0.01549 1.97097 A25 1.77757 0.00060 0.00000 0.02124 0.02124 1.79882 A26 1.68315 -0.00028 0.00000 0.01146 0.01159 1.69474 A27 1.75503 0.00088 0.00000 0.02445 0.02443 1.77945 A28 2.07503 -0.00029 0.00000 -0.01058 -0.01111 2.06392 A29 2.07705 0.00002 0.00000 -0.00680 -0.00750 2.06955 A30 1.98643 -0.00042 0.00000 -0.01493 -0.01547 1.97097 D1 -0.31503 -0.00131 0.00000 -0.05606 -0.05586 -0.37089 D2 -2.87080 0.00010 0.00000 0.00807 0.00789 -2.86291 D3 1.59242 0.00017 0.00000 -0.01510 -0.01507 1.57735 D4 -3.10221 -0.00024 0.00000 -0.00145 -0.00131 -3.10353 D5 0.62521 0.00117 0.00000 0.06268 0.06244 0.68764 D6 -1.19476 0.00123 0.00000 0.03951 0.03947 -1.15529 D7 2.87096 -0.00011 0.00000 -0.00816 -0.00799 2.86297 D8 0.31505 0.00131 0.00000 0.05610 0.05589 0.37094 D9 -1.59231 -0.00017 0.00000 0.01505 0.01502 -1.57729 D10 -0.62504 -0.00117 0.00000 -0.06278 -0.06254 -0.68758 D11 3.10223 0.00024 0.00000 0.00148 0.00134 3.10357 D12 1.19487 -0.00123 0.00000 -0.03957 -0.03953 1.15535 D13 0.95890 -0.00061 0.00000 -0.01171 -0.01198 0.94691 D14 -1.15928 -0.00037 0.00000 -0.00968 -0.00985 -1.16913 D15 3.10379 -0.00005 0.00000 -0.00241 -0.00244 3.10134 D16 3.10379 -0.00005 0.00000 -0.00241 -0.00244 3.10135 D17 0.98561 0.00019 0.00000 -0.00039 -0.00031 0.98530 D18 -1.03451 0.00051 0.00000 0.00688 0.00710 -1.02741 D19 -1.15928 -0.00037 0.00000 -0.00968 -0.00985 -1.16913 D20 3.00573 -0.00014 0.00000 -0.00766 -0.00771 2.99802 D21 0.98561 0.00019 0.00000 -0.00039 -0.00031 0.98530 D22 -0.95917 0.00061 0.00000 0.01185 0.01213 -0.94705 D23 1.15897 0.00038 0.00000 0.00984 0.01000 1.16898 D24 -3.10407 0.00005 0.00000 0.00256 0.00258 -3.10149 D25 1.15897 0.00038 0.00000 0.00984 0.01000 1.16898 D26 -3.00606 0.00014 0.00000 0.00783 0.00788 -2.99818 D27 -0.98592 -0.00018 0.00000 0.00054 0.00046 -0.98546 D28 -3.10407 0.00005 0.00000 0.00256 0.00258 -3.10149 D29 -0.98592 -0.00018 0.00000 0.00054 0.00046 -0.98546 D30 1.03422 -0.00051 0.00000 -0.00674 -0.00696 1.02726 D31 -1.59231 -0.00017 0.00000 0.01506 0.01502 -1.57729 D32 2.87096 -0.00011 0.00000 -0.00816 -0.00799 2.86297 D33 0.31505 0.00131 0.00000 0.05610 0.05589 0.37094 D34 1.19487 -0.00123 0.00000 -0.03957 -0.03953 1.15535 D35 -0.62504 -0.00117 0.00000 -0.06278 -0.06254 -0.68758 D36 3.10223 0.00024 0.00000 0.00148 0.00134 3.10357 D37 1.59242 0.00017 0.00000 -0.01510 -0.01507 1.57735 D38 -2.87080 0.00010 0.00000 0.00807 0.00789 -2.86291 D39 -0.31503 -0.00131 0.00000 -0.05607 -0.05586 -0.37089 D40 -1.19476 0.00123 0.00000 0.03951 0.03947 -1.15529 D41 0.62520 0.00117 0.00000 0.06268 0.06244 0.68764 D42 -3.10221 -0.00024 0.00000 -0.00145 -0.00131 -3.10353 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.004205 0.000300 NO Maximum Displacement 0.036502 0.001800 NO RMS Displacement 0.016083 0.001200 NO Predicted change in Energy=-2.364008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430402 0.000012 -0.274555 2 1 0 -1.818564 0.000042 -1.292716 3 6 0 -0.967016 -1.217412 0.249898 4 1 0 -1.316343 -2.145101 -0.200454 5 1 0 -0.827891 -1.294806 1.325539 6 6 0 -0.966999 1.217400 0.249960 7 1 0 -0.827816 1.294705 1.325599 8 1 0 -1.316337 2.145127 -0.200304 9 6 0 1.430402 0.000013 0.274555 10 1 0 1.818565 0.000044 1.292716 11 6 0 0.966998 1.217401 -0.249960 12 1 0 0.827814 1.294706 -1.325599 13 1 0 1.316335 2.145128 0.200304 14 6 0 0.967017 -1.217411 -0.249898 15 1 0 0.827892 -1.294805 -1.325538 16 1 0 1.316345 -2.145100 0.200455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089643 0.000000 3 C 1.404243 2.141726 0.000000 4 H 2.149421 2.459045 1.088785 0.000000 5 H 2.144732 3.084368 1.087358 1.813902 0.000000 6 C 1.404241 2.141722 2.434812 3.410473 2.736311 7 H 2.144722 3.084365 2.736282 3.794702 2.589511 8 H 2.149429 2.459062 3.410480 4.290228 3.794722 9 C 2.913027 3.607232 2.688931 3.517351 2.807314 10 H 3.607233 4.462417 3.213896 4.081526 2.946428 11 C 2.688897 3.213823 3.149378 4.064789 3.466266 12 H 2.807217 2.946278 3.466171 4.206617 4.058997 13 H 3.517326 4.081433 4.064828 5.049521 4.206781 14 C 2.688931 3.213896 1.997569 2.465114 2.389495 15 H 2.807314 2.946428 2.389494 2.566430 3.125672 16 H 3.517351 4.081525 2.465114 2.663039 2.566430 6 7 8 9 10 6 C 0.000000 7 H 1.087358 0.000000 8 H 1.088785 1.813904 0.000000 9 C 2.688897 2.807217 3.517326 0.000000 10 H 3.213823 2.946278 4.081433 1.089643 0.000000 11 C 1.997564 2.389501 2.465108 1.404241 2.141722 12 H 2.389501 3.125693 2.566493 2.144722 3.084365 13 H 2.465108 2.566493 2.662977 2.149429 2.459062 14 C 3.149378 3.466171 4.064828 1.404243 2.141726 15 H 3.466266 4.058997 4.206781 2.144732 3.084368 16 H 4.064789 4.206617 5.049521 2.149421 2.459045 11 12 13 14 15 11 C 0.000000 12 H 1.087358 0.000000 13 H 1.088785 1.813904 0.000000 14 C 2.434812 2.736282 3.410480 0.000000 15 H 2.736311 2.589511 3.794722 1.087358 0.000000 16 H 3.410473 3.794702 4.290228 1.088785 1.813902 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 -1.431905 -0.000013 0.266607 2 1 0 -1.825716 -0.000044 1.282596 3 6 0 -0.965613 1.217411 -0.255265 4 1 0 -1.317437 2.145099 0.193140 5 1 0 -0.820516 1.294805 -1.330116 6 6 0 -0.965596 -1.217401 -0.255327 7 1 0 -0.820440 -1.294706 -1.330176 8 1 0 -1.317428 -2.145128 0.192990 9 6 0 1.431905 -0.000014 -0.266607 10 1 0 1.825716 -0.000044 -1.282596 11 6 0 0.965595 -1.217401 0.255327 12 1 0 0.820439 -1.294707 1.330176 13 1 0 1.317427 -2.145129 -0.192990 14 6 0 0.965614 1.217411 0.255265 15 1 0 0.820517 1.294804 1.330116 16 1 0 1.317438 2.145099 -0.193141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178653 4.0165051 2.4431101 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1811456310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chari_g) OF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002862 0.000000 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556849900 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 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 -0.001421327 -0.000001191 0.000804159 2 1 0.000121874 -0.000000032 -0.000608175 3 6 0.001304363 -0.000202865 -0.000741993 4 1 -0.000275874 -0.000418390 -0.000030910 5 1 -0.000135112 -0.000151716 0.000504155 6 6 0.001304627 0.000203231 -0.000742311 7 1 -0.000135451 0.000152961 0.000504630 8 1 -0.000276036 0.000418002 -0.000031613 9 6 0.001421395 -0.000001245 -0.000804199 10 1 -0.000121871 -0.000000027 0.000608227 11 6 -0.001304685 0.000203281 0.000742278 12 1 0.000135458 0.000152959 -0.000504621 13 1 0.000276045 0.000418020 0.000031621 14 6 -0.001304398 -0.000202889 0.000742060 15 1 0.000135113 -0.000151724 -0.000504205 16 1 0.000275877 -0.000418373 0.000030895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421395 RMS 0.000603298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848965 RMS 0.000267567 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03919 0.00491 0.00851 0.01029 0.01202 Eigenvalues --- 0.01537 0.02483 0.02618 0.03857 0.03979 Eigenvalues --- 0.04151 0.04308 0.05336 0.05420 0.05426 Eigenvalues --- 0.05598 0.05681 0.05838 0.06152 0.06781 Eigenvalues --- 0.06967 0.07249 0.08281 0.10865 0.11914 Eigenvalues --- 0.13723 0.14585 0.15197 0.37504 0.37917 Eigenvalues --- 0.37954 0.38157 0.38182 0.38282 0.38300 Eigenvalues --- 0.38510 0.38592 0.38662 0.38929 0.45511 Eigenvalues --- 0.49229 0.51509 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D11 D42 1 -0.56770 0.56768 -0.11084 -0.11084 -0.11083 D4 D33 D8 D39 D1 1 -0.11083 -0.10768 -0.10768 -0.10766 -0.10766 RFO step: Lambda0=8.140675634D-13 Lambda=-1.36398174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599139 RMS(Int)= 0.00007373 Iteration 2 RMS(Cart)= 0.00005326 RMS(Int)= 0.00005275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R2 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R3 2.65363 0.00085 0.00000 0.00519 0.00519 2.65882 R4 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R5 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R6 3.77486 -0.00028 0.00000 -0.04761 -0.04761 3.72725 R7 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R8 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R9 3.77485 -0.00028 0.00000 -0.04761 -0.04761 3.72724 R10 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R11 2.65363 0.00085 0.00000 0.00519 0.00519 2.65882 R12 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R13 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R14 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R15 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R16 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 A1 2.05619 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A2 2.05618 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A3 2.09809 0.00004 0.00000 -0.00414 -0.00429 2.09381 A4 2.06955 0.00002 0.00000 -0.00463 -0.00472 2.06483 A5 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A6 1.79882 0.00008 0.00000 0.00890 0.00893 1.80774 A7 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 A8 1.77945 0.00009 0.00000 0.00658 0.00658 1.78603 A9 1.69474 0.00005 0.00000 0.00935 0.00936 1.70410 A10 2.06391 -0.00007 0.00000 -0.00422 -0.00436 2.05955 A11 2.06957 0.00002 0.00000 -0.00464 -0.00473 2.06483 A12 1.79879 0.00008 0.00000 0.00893 0.00895 1.80774 A13 1.97097 -0.00009 0.00000 -0.00653 -0.00664 1.96434 A14 1.69475 0.00005 0.00000 0.00934 0.00935 1.70410 A15 1.77945 0.00009 0.00000 0.00658 0.00659 1.78604 A16 2.05618 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A17 2.05619 -0.00006 0.00000 -0.00239 -0.00246 2.05372 A18 2.09809 0.00004 0.00000 -0.00414 -0.00429 2.09381 A19 1.79879 0.00008 0.00000 0.00893 0.00895 1.80774 A20 1.69475 0.00005 0.00000 0.00934 0.00935 1.70410 A21 1.77945 0.00009 0.00000 0.00658 0.00659 1.78604 A22 2.06391 -0.00007 0.00000 -0.00423 -0.00436 2.05955 A23 2.06957 0.00002 0.00000 -0.00464 -0.00473 2.06483 A24 1.97097 -0.00009 0.00000 -0.00653 -0.00664 1.96434 A25 1.79882 0.00008 0.00000 0.00890 0.00893 1.80774 A26 1.69474 0.00005 0.00000 0.00935 0.00936 1.70410 A27 1.77945 0.00009 0.00000 0.00658 0.00658 1.78603 A28 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A29 2.06955 0.00002 0.00000 -0.00463 -0.00472 2.06483 A30 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 D1 -0.37089 -0.00024 0.00000 -0.02067 -0.02063 -0.39152 D2 -2.86291 0.00002 0.00000 0.00642 0.00639 -2.85652 D3 1.57735 -0.00007 0.00000 -0.00870 -0.00869 1.56866 D4 -3.10353 0.00001 0.00000 0.00375 0.00376 -3.09976 D5 0.68764 0.00027 0.00000 0.03084 0.03078 0.71843 D6 -1.15529 0.00019 0.00000 0.01572 0.01570 -1.13958 D7 2.86297 -0.00002 0.00000 -0.00647 -0.00644 2.85653 D8 0.37094 0.00024 0.00000 0.02063 0.02059 0.39153 D9 -1.57729 0.00007 0.00000 0.00865 0.00864 -1.56865 D10 -0.68758 -0.00027 0.00000 -0.03089 -0.03084 -0.71841 D11 3.10357 -0.00001 0.00000 -0.00378 -0.00380 3.09977 D12 1.15535 -0.00019 0.00000 -0.01577 -0.01575 1.13959 D13 0.94691 -0.00012 0.00000 -0.00337 -0.00339 0.94352 D14 -1.16913 -0.00008 0.00000 -0.00465 -0.00468 -1.17380 D15 3.10134 -0.00003 0.00000 -0.00211 -0.00211 3.09924 D16 3.10135 -0.00003 0.00000 -0.00211 -0.00211 3.09924 D17 0.98530 0.00001 0.00000 -0.00339 -0.00340 0.98191 D18 -1.02741 0.00006 0.00000 -0.00085 -0.00083 -1.02824 D19 -1.16913 -0.00008 0.00000 -0.00465 -0.00468 -1.17380 D20 2.99802 -0.00005 0.00000 -0.00594 -0.00597 2.99205 D21 0.98530 0.00001 0.00000 -0.00339 -0.00340 0.98191 D22 -0.94705 0.00012 0.00000 0.00348 0.00350 -0.94355 D23 1.16898 0.00008 0.00000 0.00477 0.00480 1.17378 D24 -3.10149 0.00003 0.00000 0.00222 0.00223 -3.09926 D25 1.16898 0.00008 0.00000 0.00477 0.00480 1.17378 D26 -2.99818 0.00005 0.00000 0.00607 0.00610 -2.99208 D27 -0.98546 -0.00001 0.00000 0.00352 0.00353 -0.98194 D28 -3.10149 0.00003 0.00000 0.00222 0.00223 -3.09926 D29 -0.98546 -0.00001 0.00000 0.00352 0.00353 -0.98194 D30 1.02726 -0.00006 0.00000 0.00097 0.00095 1.02821 D31 -1.57729 0.00007 0.00000 0.00865 0.00864 -1.56865 D32 2.86297 -0.00002 0.00000 -0.00647 -0.00644 2.85653 D33 0.37094 0.00024 0.00000 0.02063 0.02059 0.39153 D34 1.15535 -0.00019 0.00000 -0.01577 -0.01575 1.13959 D35 -0.68758 -0.00027 0.00000 -0.03089 -0.03084 -0.71841 D36 3.10357 -0.00001 0.00000 -0.00378 -0.00380 3.09977 D37 1.57735 -0.00007 0.00000 -0.00870 -0.00869 1.56866 D38 -2.86291 0.00002 0.00000 0.00642 0.00639 -2.85652 D39 -0.37089 -0.00024 0.00000 -0.02067 -0.02063 -0.39152 D40 -1.15529 0.00019 0.00000 0.01572 0.01570 -1.13958 D41 0.68764 0.00027 0.00000 0.03084 0.03078 0.71843 D42 -3.10353 0.00001 0.00000 0.00375 0.00376 -3.09976 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023177 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-6.911087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430171 -0.000002 -0.272006 2 1 0 -1.814907 0.000004 -1.292489 3 6 0 -0.954751 -1.218283 0.247009 4 1 0 -1.311253 -2.145370 -0.201597 5 1 0 -0.825348 -1.298877 1.324829 6 6 0 -0.954749 1.218274 0.247021 7 1 0 -0.825333 1.298852 1.324840 8 1 0 -1.311255 2.145367 -0.201568 9 6 0 1.430171 0.000000 0.272006 10 1 0 1.814907 0.000006 1.292489 11 6 0 0.954748 1.218275 -0.247021 12 1 0 0.825332 1.298853 -1.324840 13 1 0 1.311253 2.145369 0.201568 14 6 0 0.954753 -1.218282 -0.247009 15 1 0 0.825349 -1.298876 -1.324829 16 1 0 1.311255 -2.145368 0.201597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406986 2.143395 0.000000 4 H 2.149815 2.458931 1.089876 0.000000 5 H 2.145407 3.084910 1.088548 1.811803 0.000000 6 C 1.406986 2.143395 2.436557 3.412104 2.741252 7 H 2.145406 3.084911 2.741247 3.798524 2.597729 8 H 2.149816 2.458934 3.412105 4.290737 3.798527 9 C 2.911616 3.602523 2.678188 3.513163 2.807647 10 H 3.602523 4.456193 3.201291 4.075267 2.942633 11 C 2.678182 3.201277 3.134815 4.055974 3.460564 12 H 2.807628 2.942604 3.460546 4.205869 4.061243 13 H 3.513159 4.075251 4.055982 5.044850 4.205901 14 C 2.678188 3.201291 1.972374 2.448741 2.376116 15 H 2.807647 2.942633 2.376116 2.557981 3.121776 16 H 3.513163 4.075267 2.448741 2.653321 2.557981 6 7 8 9 10 6 C 0.000000 7 H 1.088548 0.000000 8 H 1.089876 1.811803 0.000000 9 C 2.678182 2.807628 3.513159 0.000000 10 H 3.201277 2.942604 4.075251 1.090599 0.000000 11 C 1.972372 2.376116 2.448741 1.406986 2.143395 12 H 2.376116 3.121779 2.557994 2.145406 3.084911 13 H 2.448741 2.557994 2.653312 2.149816 2.458934 14 C 3.134815 3.460546 4.055982 1.406986 2.143396 15 H 3.460564 4.061243 4.205901 2.145407 3.084910 16 H 4.055974 4.205869 5.044850 2.149815 2.458931 11 12 13 14 15 11 C 0.000000 12 H 1.088548 0.000000 13 H 1.089876 1.811803 0.000000 14 C 2.436557 2.741247 3.412105 0.000000 15 H 2.741252 2.597729 3.798528 1.088548 0.000000 16 H 3.412104 3.798525 4.290737 1.089876 1.811803 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 -1.432224 -0.000002 0.260982 2 1 0 -1.824808 -0.000008 1.278471 3 6 0 -0.952821 1.218279 -0.254356 4 1 0 -1.312767 2.145366 0.191491 5 1 0 -0.815120 1.298873 -1.331147 6 6 0 -0.952817 -1.218278 -0.254367 7 1 0 -0.815104 -1.298855 -1.331158 8 1 0 -1.312767 -2.145371 0.191462 9 6 0 1.432224 -0.000002 -0.260982 10 1 0 1.824809 -0.000008 -1.278471 11 6 0 0.952817 -1.218278 0.254367 12 1 0 0.815104 -1.298855 1.331158 13 1 0 1.312767 -2.145371 -0.191462 14 6 0 0.952821 1.218279 0.254356 15 1 0 0.815120 1.298873 1.331147 16 1 0 1.312768 2.145366 -0.191491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161608 4.0601966 2.4561411 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5380429492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chari_g) OF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001343 0.000000 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556928718 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000200517 -0.000000010 -0.000057133 2 1 0.000061438 0.000000011 0.000036533 3 6 0.000205557 -0.000174565 -0.000015606 4 1 0.000007221 0.000022866 0.000029996 5 1 -0.000031727 -0.000027202 -0.000021328 6 6 0.000205739 0.000174407 -0.000015638 7 1 -0.000031932 0.000027407 -0.000021322 8 1 0.000007276 -0.000022916 0.000029839 9 6 0.000200514 -0.000000006 0.000057134 10 1 -0.000061442 0.000000012 -0.000036537 11 6 -0.000205730 0.000174403 0.000015644 12 1 0.000031930 0.000027409 0.000021320 13 1 -0.000007278 -0.000022917 -0.000029841 14 6 -0.000205553 -0.000174558 0.000015601 15 1 0.000031725 -0.000027204 0.000021333 16 1 -0.000007221 0.000022862 -0.000029997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205739 RMS 0.000091721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182000 RMS 0.000046347 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00744 0.00994 0.01201 Eigenvalues --- 0.01536 0.02482 0.02618 0.03855 0.03977 Eigenvalues --- 0.04149 0.04305 0.05335 0.05417 0.05427 Eigenvalues --- 0.05594 0.05678 0.05836 0.06153 0.06777 Eigenvalues --- 0.06964 0.07247 0.08283 0.10856 0.11891 Eigenvalues --- 0.13708 0.14576 0.15185 0.37501 0.37917 Eigenvalues --- 0.37955 0.38157 0.38182 0.38283 0.38300 Eigenvalues --- 0.38515 0.38592 0.38662 0.38928 0.45508 Eigenvalues --- 0.49228 0.51379 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D11 D42 1 -0.56806 0.56805 -0.11013 -0.11013 -0.11012 D4 D8 D33 D39 D1 1 -0.11012 -0.10681 -0.10681 -0.10679 -0.10679 RFO step: Lambda0=3.203340371D-13 Lambda=-4.70548045D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149108 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R2 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R3 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R4 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R5 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R6 3.72725 -0.00011 0.00000 -0.01073 -0.01073 3.71651 R7 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R8 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R9 3.72724 -0.00011 0.00000 -0.01073 -0.01073 3.71651 R10 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R11 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R12 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R13 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R14 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R15 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R16 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 A1 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A2 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A3 2.09381 0.00003 0.00000 -0.00070 -0.00071 2.09310 A4 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A5 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A6 1.80774 -0.00001 0.00000 0.00159 0.00160 1.80934 A7 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A8 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A9 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A10 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A11 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A12 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A13 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A14 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A15 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A16 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A17 2.05372 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A18 2.09381 0.00003 0.00000 -0.00070 -0.00071 2.09310 A19 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A20 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A21 1.78604 0.00000 0.00000 0.00110 0.00110 1.78714 A22 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A23 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A24 1.96434 -0.00002 0.00000 -0.00133 -0.00133 1.96301 A25 1.80774 -0.00001 0.00000 0.00159 0.00160 1.80934 A26 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A27 1.78603 0.00000 0.00000 0.00110 0.00110 1.78714 A28 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A29 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A30 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 D1 -0.39152 -0.00002 0.00000 -0.00357 -0.00357 -0.39509 D2 -2.85652 0.00000 0.00000 0.00162 0.00161 -2.85490 D3 1.56866 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D4 -3.09976 0.00000 0.00000 0.00091 0.00091 -3.09885 D5 0.71843 0.00002 0.00000 0.00609 0.00609 0.72452 D6 -1.13958 0.00000 0.00000 0.00284 0.00284 -1.13674 D7 2.85653 0.00000 0.00000 -0.00163 -0.00163 2.85490 D8 0.39153 0.00002 0.00000 0.00356 0.00355 0.39509 D9 -1.56865 0.00002 0.00000 0.00162 0.00162 -1.56702 D10 -0.71841 -0.00002 0.00000 -0.00610 -0.00610 -0.72452 D11 3.09977 0.00000 0.00000 -0.00092 -0.00092 3.09885 D12 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D13 0.94352 -0.00003 0.00000 -0.00070 -0.00070 0.94282 D14 -1.17380 -0.00002 0.00000 -0.00121 -0.00121 -1.17501 D15 3.09924 -0.00001 0.00000 -0.00073 -0.00073 3.09851 D16 3.09924 -0.00001 0.00000 -0.00073 -0.00073 3.09851 D17 0.98191 -0.00001 0.00000 -0.00123 -0.00123 0.98067 D18 -1.02824 0.00001 0.00000 -0.00076 -0.00076 -1.02899 D19 -1.17380 -0.00002 0.00000 -0.00121 -0.00121 -1.17501 D20 2.99205 -0.00002 0.00000 -0.00171 -0.00171 2.99034 D21 0.98191 -0.00001 0.00000 -0.00123 -0.00123 0.98067 D22 -0.94355 0.00003 0.00000 0.00073 0.00073 -0.94282 D23 1.17378 0.00002 0.00000 0.00124 0.00124 1.17501 D24 -3.09926 0.00001 0.00000 0.00076 0.00076 -3.09851 D25 1.17378 0.00002 0.00000 0.00124 0.00124 1.17501 D26 -2.99208 0.00002 0.00000 0.00174 0.00174 -2.99034 D27 -0.98194 0.00001 0.00000 0.00126 0.00126 -0.98067 D28 -3.09926 0.00001 0.00000 0.00076 0.00076 -3.09851 D29 -0.98194 0.00001 0.00000 0.00126 0.00126 -0.98067 D30 1.02821 -0.00001 0.00000 0.00078 0.00078 1.02899 D31 -1.56865 0.00002 0.00000 0.00162 0.00162 -1.56702 D32 2.85653 0.00000 0.00000 -0.00163 -0.00163 2.85490 D33 0.39153 0.00002 0.00000 0.00356 0.00355 0.39509 D34 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D35 -0.71841 -0.00002 0.00000 -0.00610 -0.00610 -0.72452 D36 3.09977 0.00000 0.00000 -0.00092 -0.00092 3.09885 D37 1.56866 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D38 -2.85652 0.00000 0.00000 0.00162 0.00161 -2.85490 D39 -0.39152 -0.00002 0.00000 -0.00357 -0.00357 -0.39509 D40 -1.13958 0.00000 0.00000 0.00284 0.00284 -1.13674 D41 0.71843 0.00002 0.00000 0.00609 0.00609 0.72452 D42 -3.09976 0.00000 0.00000 0.00091 0.00091 -3.09885 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005290 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-2.352697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429628 -0.000004 -0.271456 2 1 0 -1.813736 -0.000005 -1.292114 3 6 0 -0.951952 -1.218562 0.246493 4 1 0 -1.309747 -2.145258 -0.201979 5 1 0 -0.824615 -1.300059 1.324555 6 6 0 -0.951953 1.218554 0.246492 7 1 0 -0.824617 1.300051 1.324554 8 1 0 -1.309749 2.145249 -0.201980 9 6 0 1.429628 -0.000003 0.271456 10 1 0 1.813736 -0.000003 1.292114 11 6 0 0.951952 1.218555 -0.246492 12 1 0 0.824616 1.300052 -1.324554 13 1 0 1.309747 2.145251 0.201980 14 6 0 0.951953 -1.218561 -0.246492 15 1 0 0.824617 -1.300058 -1.324554 16 1 0 1.309749 -2.145257 0.201979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.145561 3.084713 2.742598 3.799449 2.600110 8 H 2.149724 2.458559 3.412385 4.290508 3.799448 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459449 12 H 2.807272 2.941445 3.459450 4.205453 4.061812 13 H 3.511472 4.073154 4.053701 5.043153 4.205453 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 2.807272 2.941444 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444593 2.650460 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675338 2.807272 3.511472 0.000000 10 H 3.198006 2.941445 4.073154 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407596 2.143563 12 H 2.372978 3.120536 2.555395 2.145561 3.084713 13 H 2.444593 2.555395 2.650460 2.149724 2.458559 14 C 3.131680 3.459450 4.053702 1.407596 2.143563 15 H 3.459450 4.061812 4.205453 2.145561 3.084713 16 H 4.053702 4.205453 5.043153 2.149724 2.458559 11 12 13 14 15 11 C 0.000000 12 H 1.088611 0.000000 13 H 1.089913 1.811082 0.000000 14 C 2.437115 2.742598 3.412385 0.000000 15 H 2.742598 2.600110 3.799449 1.088611 0.000000 16 H 3.412385 3.799449 4.290508 1.089913 1.811082 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 -1.431781 0.000000 0.259864 2 1 0 -1.824145 0.000000 1.277377 3 6 0 -0.949924 1.218558 -0.254197 4 1 0 -1.311341 2.145254 0.191361 5 1 0 -0.813858 1.300055 -1.331192 6 6 0 -0.949924 -1.218558 -0.254197 7 1 0 -0.813858 -1.300055 -1.331192 8 1 0 -1.311341 -2.145254 0.191362 9 6 0 1.431781 0.000000 -0.259864 10 1 0 1.824145 0.000000 -1.277377 11 6 0 0.949924 -1.218558 0.254197 12 1 0 0.813858 -1.300055 1.331192 13 1 0 1.311341 -2.145254 -0.191362 14 6 0 0.949924 1.218558 0.254197 15 1 0 0.813858 1.300055 1.331192 16 1 0 1.311341 2.145254 -0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153650 4.0715292 2.4594864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6364909119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chari_g) OF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000268 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556931036 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000018326 0.000000033 -0.000036560 2 1 0.000003520 0.000000005 0.000010644 3 6 0.000001819 -0.000029242 0.000018032 4 1 0.000002136 0.000006659 0.000000746 5 1 -0.000002555 0.000000527 -0.000006945 6 6 0.000001822 0.000029205 0.000018018 7 1 -0.000002561 -0.000000533 -0.000006951 8 1 0.000002137 -0.000006654 0.000000750 9 6 0.000018255 0.000000033 0.000036558 10 1 -0.000003528 0.000000005 -0.000010669 11 6 -0.000001770 0.000029152 -0.000017994 12 1 0.000002554 -0.000000528 0.000006949 13 1 -0.000002142 -0.000006658 -0.000000758 14 6 -0.000001768 -0.000029188 -0.000018012 15 1 0.000002549 0.000000523 0.000006945 16 1 -0.000002141 0.000006661 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036560 RMS 0.000013488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026097 RMS 0.000006285 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03918 0.00491 0.00758 0.00999 0.01201 Eigenvalues --- 0.01536 0.02482 0.02618 0.03854 0.03977 Eigenvalues --- 0.04148 0.04305 0.05334 0.05416 0.05424 Eigenvalues --- 0.05594 0.05678 0.05836 0.06149 0.06776 Eigenvalues --- 0.06964 0.07247 0.08274 0.10853 0.11887 Eigenvalues --- 0.13704 0.14573 0.15182 0.37500 0.37917 Eigenvalues --- 0.37940 0.38156 0.38182 0.38282 0.38300 Eigenvalues --- 0.38505 0.38592 0.38662 0.38928 0.45507 Eigenvalues --- 0.49228 0.51395 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D11 D42 1 0.56813 -0.56812 0.10999 0.10999 0.10998 D4 D8 D33 D39 D1 1 0.10998 0.10664 0.10664 0.10662 0.10662 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003209 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R14 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A16 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A20 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A21 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A22 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A23 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D11 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D15 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D18 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D20 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D21 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D24 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D26 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D27 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D28 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D29 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D30 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D33 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D36 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.628818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7586 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6674 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.7587 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3953 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9632 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2454 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4721 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5738 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7839 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5118 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.5738 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6368 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5118 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5512 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1305 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0196 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3233 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5313 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.957 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3338 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 67.3233 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.5313 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -171.3337 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1883 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1883 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 58.957 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 163.5738 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 22.6368 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -41.5118 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.5512 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5738 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6368 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5118 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429628 -0.000004 -0.271456 2 1 0 -1.813736 -0.000005 -1.292114 3 6 0 -0.951952 -1.218562 0.246493 4 1 0 -1.309747 -2.145258 -0.201979 5 1 0 -0.824615 -1.300059 1.324555 6 6 0 -0.951953 1.218554 0.246492 7 1 0 -0.824617 1.300051 1.324554 8 1 0 -1.309749 2.145249 -0.201980 9 6 0 1.429628 -0.000003 0.271456 10 1 0 1.813736 -0.000003 1.292114 11 6 0 0.951952 1.218555 -0.246492 12 1 0 0.824616 1.300052 -1.324554 13 1 0 1.309747 2.145251 0.201980 14 6 0 0.951953 -1.218561 -0.246492 15 1 0 0.824617 -1.300058 -1.324554 16 1 0 1.309749 -2.145257 0.201979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.145561 3.084713 2.742598 3.799449 2.600110 8 H 2.149724 2.458559 3.412385 4.290508 3.799448 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459449 12 H 2.807272 2.941445 3.459450 4.205453 4.061812 13 H 3.511472 4.073154 4.053701 5.043153 4.205453 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 2.807272 2.941444 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444593 2.650460 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675338 2.807272 3.511472 0.000000 10 H 3.198006 2.941445 4.073154 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407596 2.143563 12 H 2.372978 3.120536 2.555395 2.145561 3.084713 13 H 2.444593 2.555395 2.650460 2.149724 2.458559 14 C 3.131680 3.459450 4.053702 1.407596 2.143563 15 H 3.459450 4.061812 4.205453 2.145561 3.084713 16 H 4.053702 4.205453 5.043153 2.149724 2.458559 11 12 13 14 15 11 C 0.000000 12 H 1.088611 0.000000 13 H 1.089913 1.811082 0.000000 14 C 2.437115 2.742598 3.412385 0.000000 15 H 2.742598 2.600110 3.799449 1.088611 0.000000 16 H 3.412385 3.799449 4.290508 1.089913 1.811082 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 -1.431781 0.000000 0.259864 2 1 0 -1.824145 0.000000 1.277377 3 6 0 -0.949924 1.218558 -0.254197 4 1 0 -1.311341 2.145254 0.191361 5 1 0 -0.813858 1.300055 -1.331192 6 6 0 -0.949924 -1.218558 -0.254197 7 1 0 -0.813858 -1.300055 -1.331192 8 1 0 -1.311341 -2.145254 0.191362 9 6 0 1.431781 0.000000 -0.259864 10 1 0 1.824145 0.000000 -1.277377 11 6 0 0.949924 -1.218558 0.254197 12 1 0 0.813858 -1.300055 1.331192 13 1 0 1.311341 -2.145254 -0.191362 14 6 0 0.949924 1.218558 0.254197 15 1 0 0.813858 1.300055 1.331192 16 1 0 1.311341 2.145254 -0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153650 4.0715292 2.4594864 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 13 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055242 -0.000547 -0.040094 -0.007680 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 0.001523 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 -0.000150 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000044 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 0.000066 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.023464 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 0.002416 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.002095 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.033073 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 0.005616 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.375414 12 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 0.575646 13 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 -0.008042 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 0.004802 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000122 13 14 15 16 1 C 0.002177 -0.040094 -0.007680 0.002177 2 H -0.000048 -0.001121 0.001523 -0.000048 3 C 0.000565 0.148981 -0.023464 -0.009421 4 H -0.000002 -0.009421 -0.002095 -0.000788 5 H -0.000044 -0.023464 0.002416 -0.002095 6 C -0.009421 -0.021664 -0.000150 0.000565 7 H -0.002095 -0.000150 0.000066 -0.000044 8 H -0.000788 0.000565 -0.000044 -0.000002 9 C -0.028106 0.552735 -0.033073 -0.028106 10 H -0.007270 -0.053261 0.005616 -0.007270 11 C 0.359541 -0.047645 -0.008042 0.005481 12 H -0.041733 -0.008042 0.004802 -0.000122 13 H 0.577452 0.005481 -0.000122 -0.000204 14 C 0.005481 5.092119 0.375414 0.359541 15 H -0.000122 0.375414 0.575646 -0.041733 16 H -0.000204 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.150918 13 H 0.144616 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068884 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 Electronic spatial extent (au): = 571.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9707 YYYY= -319.8213 ZZZZ= -91.2778 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306364909119D+02 E-N=-1.003407736347D+03 KE= 2.321954823047D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C6H10|ZG1312|25-Nov -2015|0||# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) ge om=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1 .4296281189,-0.0000044749,-0.2714556737|H,-1.8137360395,-0.0000049097, -1.292113728|C,-0.9519517497,-1.2185616914,0.2464925656|H,-1.309746539 ,-2.1452581776,-0.2019787007|H,-0.8246151947,-1.3000586364,1.324554567 |C,-0.951953099,1.2185535268,0.2464921453|H,-0.8246168124,1.3000511142 ,1.3245541392|H,-1.3097488656,2.1452493885,-0.2019796234|C,1.42962841, -0.0000029298,0.2714556613|H,1.8137364306,-0.0000028019,1.2921137262|C ,0.951951836,1.2185545639,-0.2464922005|H,0.8246155121,1.3000519281,-1 .3245542022|H,1.309746686,2.1452508186,0.2019795261|C,0.9519530488,-1. 2185608025,-0.2464922415|H,0.8246166258,-1.3000581267,-1.3245542284|H, 1.3097488693,-2.1452567891,0.2019792679||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-234.556931|RMSD=6.649e-009|RMSF=1.349e-005|Dipole=-0.0000004 ,0.,0.|Quadrupole=-3.2149918,1.9217772,1.2932146,-0.0000026,1.2070177, 0.0000006|PG=C01 [X(C6H10)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 25 20:49:30 2015. 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=4,11=1,29=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=-5,75=-5,116=1,140=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chari_g) OF.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4296281189,-0.0000044749,-0.2714556737 H,0,-1.8137360395,-0.0000049097,-1.292113728 C,0,-0.9519517497,-1.2185616914,0.2464925656 H,0,-1.309746539,-2.1452581776,-0.2019787007 H,0,-0.8246151947,-1.3000586364,1.324554567 C,0,-0.951953099,1.2185535268,0.2464921453 H,0,-0.8246168124,1.3000511142,1.3245541392 H,0,-1.3097488656,2.1452493885,-0.2019796234 C,0,1.42962841,-0.0000029298,0.2714556613 H,0,1.8137364306,-0.0000028019,1.2921137262 C,0,0.951951836,1.2185545639,-0.2464922005 H,0,0.8246155121,1.3000519281,-1.3245542022 H,0,1.309746686,2.1452508186,0.2019795261 C,0,0.9519530488,-1.2185608025,-0.2464922415 H,0,0.8246166258,-1.3000581267,-1.3245542284 H,0,1.3097488693,-2.1452567891,0.2019792679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9667 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6399 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6399 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9257 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9632 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4721 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9632 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2454 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6673 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4721 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7586 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3953 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6399 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6399 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9257 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6674 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 97.7587 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 102.3953 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.9632 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.2454 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4721 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6673 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7587 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3953 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9632 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2454 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4721 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6368 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.5738 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7839 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5512 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5118 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1305 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.5738 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.6368 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7839 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.5118 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.5512 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1305 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0196 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.3233 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5313 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5313 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.1884 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.957 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3233 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.3338 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.1884 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0196 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 67.3233 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.5313 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.3233 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -171.3337 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.1883 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5313 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.1883 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 58.957 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7839 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 163.5738 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 22.6368 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -41.5118 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.5512 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7839 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.5738 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6368 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1305 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.5118 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5512 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 -1.429628 -0.000004 -0.271456 2 1 0 -1.813736 -0.000005 -1.292114 3 6 0 -0.951952 -1.218562 0.246493 4 1 0 -1.309747 -2.145258 -0.201979 5 1 0 -0.824615 -1.300059 1.324555 6 6 0 -0.951953 1.218554 0.246492 7 1 0 -0.824617 1.300051 1.324554 8 1 0 -1.309749 2.145249 -0.201980 9 6 0 1.429628 -0.000003 0.271456 10 1 0 1.813736 -0.000003 1.292114 11 6 0 0.951952 1.218555 -0.246492 12 1 0 0.824616 1.300052 -1.324554 13 1 0 1.309747 2.145251 0.201980 14 6 0 0.951953 -1.218561 -0.246492 15 1 0 0.824617 -1.300058 -1.324554 16 1 0 1.309749 -2.145257 0.201979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407596 2.143563 0.000000 4 H 2.149724 2.458559 1.089913 0.000000 5 H 2.145561 3.084713 1.088611 1.811082 0.000000 6 C 1.407596 2.143563 2.437115 3.412385 2.742597 7 H 2.145561 3.084713 2.742598 3.799449 2.600110 8 H 2.149724 2.458559 3.412385 4.290508 3.799448 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073153 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459449 12 H 2.807272 2.941445 3.459450 4.205453 4.061812 13 H 3.511472 4.073154 4.053701 5.043153 4.205453 14 C 2.675338 3.198005 1.966695 2.444593 2.372978 15 H 2.807272 2.941444 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444593 2.650460 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811082 0.000000 9 C 2.675338 2.807272 3.511472 0.000000 10 H 3.198006 2.941445 4.073154 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407596 2.143563 12 H 2.372978 3.120536 2.555395 2.145561 3.084713 13 H 2.444593 2.555395 2.650460 2.149724 2.458559 14 C 3.131680 3.459450 4.053702 1.407596 2.143563 15 H 3.459450 4.061812 4.205453 2.145561 3.084713 16 H 4.053702 4.205453 5.043153 2.149724 2.458559 11 12 13 14 15 11 C 0.000000 12 H 1.088611 0.000000 13 H 1.089913 1.811082 0.000000 14 C 2.437115 2.742598 3.412385 0.000000 15 H 2.742598 2.600110 3.799449 1.088611 0.000000 16 H 3.412385 3.799449 4.290508 1.089913 1.811082 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 -1.431781 0.000000 0.259864 2 1 0 -1.824145 0.000000 1.277377 3 6 0 -0.949924 1.218558 -0.254197 4 1 0 -1.311341 2.145254 0.191361 5 1 0 -0.813858 1.300055 -1.331192 6 6 0 -0.949924 -1.218558 -0.254197 7 1 0 -0.813858 -1.300055 -1.331192 8 1 0 -1.311341 -2.145254 0.191362 9 6 0 1.431781 0.000000 -0.259864 10 1 0 1.824145 0.000000 -1.277377 11 6 0 0.949924 -1.218558 0.254197 12 1 0 0.813858 -1.300055 1.331192 13 1 0 1.311341 -2.145254 -0.191362 14 6 0 0.949924 1.218558 0.254197 15 1 0 0.813858 1.300055 1.331192 16 1 0 1.311341 2.145254 -0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153650 4.0715292 2.4594864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6364909119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chari_g) OF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556931036 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.88D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15210 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35271 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616896 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 13 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055242 -0.000547 -0.040094 -0.007680 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 0.001523 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 -0.000150 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000044 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 0.000066 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.023464 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 0.002416 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.002095 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.033073 10 H 0.001523 -0.000048 0.377864 0.616896 -0.053261 0.005616 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.375414 12 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 0.575646 13 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 -0.008042 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 0.004802 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000122 13 14 15 16 1 C 0.002177 -0.040094 -0.007680 0.002177 2 H -0.000048 -0.001121 0.001523 -0.000048 3 C 0.000565 0.148981 -0.023464 -0.009421 4 H -0.000002 -0.009421 -0.002095 -0.000788 5 H -0.000044 -0.023464 0.002416 -0.002095 6 C -0.009421 -0.021664 -0.000150 0.000565 7 H -0.002095 -0.000150 0.000066 -0.000044 8 H -0.000788 0.000565 -0.000044 -0.000002 9 C -0.028106 0.552735 -0.033073 -0.028106 10 H -0.007270 -0.053261 0.005616 -0.007270 11 C 0.359541 -0.047645 -0.008042 0.005481 12 H -0.041733 -0.008042 0.004802 -0.000122 13 H 0.577452 0.005481 -0.000122 -0.000204 14 C 0.005481 5.092119 0.375414 0.359541 15 H -0.000122 0.375414 0.575646 -0.041733 16 H -0.000204 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.150918 13 H 0.144616 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068884 11 C -0.034442 14 C -0.034442 APT charges: 1 1 C -0.199982 2 H 0.009314 3 C 0.126481 4 H -0.001811 5 H -0.029337 6 C 0.126481 7 H -0.029336 8 H -0.001811 9 C -0.199982 10 H 0.009314 11 C 0.126481 12 H -0.029337 13 H -0.001811 14 C 0.126482 15 H -0.029337 16 H -0.001811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190668 3 C 0.095334 6 C 0.095334 9 C -0.190668 11 C 0.095334 14 C 0.095334 Electronic spatial extent (au): = 571.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= -1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9707 YYYY= -319.8213 ZZZZ= -91.2778 XXXY= 0.0000 XXXZ= -10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= -3.3112 ZZXY= 0.0000 N-N= 2.306364909119D+02 E-N=-1.003407736473D+03 KE= 2.321954823357D+02 Exact polarizability: 72.899 0.000 75.881 -6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.500 -14.540 0.000 78.957 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 --- -569.3086 0.0005 0.0008 0.0009 4.1603 11.2722 Low frequencies --- 13.4258 195.9237 262.6112 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116227 1.9339155 0.4009302 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 -- -569.3086 195.9237 262.6105 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0017 0.0486 0.3244 IR Inten -- 0.0849 0.8715 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.04 5 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.04 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.15 0.00 0.00 11 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 12 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 13 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.04 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 16 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.04 4 5 6 A A A Frequencies -- 372.8026 387.6424 439.2917 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.34 0.00 0.25 0.00 0.11 0.00 0.15 0.00 0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 5 1 -0.16 -0.27 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 -0.16 0.27 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.34 0.00 0.25 0.00 -0.11 0.00 -0.15 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 -0.16 -0.27 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.27 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 488.7469 516.0924 781.1003 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.09 0.58 0.00 0.12 0.47 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 5 1 -0.20 0.25 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 -0.20 -0.25 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.02 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.09 -0.58 0.00 -0.12 -0.47 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 -0.20 0.25 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 -0.20 -0.25 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 10 11 12 A A A Frequencies -- 791.2767 829.0620 884.0821 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5333 0.0000 30.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.07 0.00 0.00 -0.17 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 4 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 5 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 6 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 7 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 8 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 -0.17 0.00 11 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 13 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 16 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.8976 988.9359 989.7992 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 -0.32 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 4 1 0.19 0.19 -0.16 0.25 -0.15 0.27 -0.19 0.07 -0.18 5 1 0.20 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 6 6 0.01 0.00 -0.07 -0.02 0.10 -0.03 -0.01 -0.04 0.03 7 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.25 0.07 0.05 8 1 -0.19 0.19 0.16 0.25 0.15 0.27 -0.19 -0.07 -0.18 9 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 0.32 0.00 0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 0.02 0.10 0.03 -0.01 0.04 0.03 12 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 13 1 0.19 0.19 -0.16 -0.25 0.15 -0.27 -0.19 0.07 -0.18 14 6 0.01 0.00 -0.07 0.02 -0.10 0.03 -0.01 -0.04 0.03 15 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 1 -0.19 0.19 0.16 -0.25 -0.15 -0.27 -0.19 -0.07 -0.18 16 17 18 A A A Frequencies -- 1001.5306 1036.5878 1053.6394 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.28 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 4 1 0.26 0.16 -0.08 0.33 0.30 -0.12 -0.38 -0.24 0.05 5 1 -0.24 -0.23 -0.03 0.07 -0.04 -0.02 -0.19 0.01 -0.02 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 7 1 0.24 -0.23 0.03 0.07 0.04 -0.02 -0.19 -0.01 -0.02 8 1 -0.26 0.16 0.08 0.33 -0.30 -0.12 -0.38 0.24 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 0.24 0.23 0.03 0.07 -0.04 -0.02 0.19 -0.01 0.02 13 1 -0.26 -0.16 0.08 0.33 0.30 -0.12 0.38 0.24 -0.05 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 -0.24 0.23 -0.03 0.07 0.04 -0.02 0.19 0.01 0.02 16 1 0.26 -0.16 -0.08 0.33 -0.30 -0.12 0.38 -0.24 -0.05 19 20 21 A A A Frequencies -- 1055.9717 1127.5044 1127.8249 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 4 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.08 0.04 -0.01 5 1 0.40 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 7 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 8 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.08 -0.04 -0.01 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 12 1 0.40 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 13 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.08 -0.04 0.01 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 -0.40 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 16 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.08 0.04 0.01 22 23 24 A A A Frequencies -- 1160.0842 1259.5250 1271.6727 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 -0.13 -0.08 0.03 5 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 0.18 0.06 0.15 0.09 -0.07 -0.03 -0.13 0.08 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 0.13 0.08 -0.03 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.07 -0.03 0.13 -0.08 -0.03 25 26 27 A A A Frequencies -- 1296.7240 1301.5666 1439.4394 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6796 0.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 5 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 0.05 0.02 0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 1 0.05 -0.02 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 -0.05 -0.02 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.9624 1549.9101 1550.8854 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 0.01 0.00 0.02 -0.01 -0.06 0.03 0.01 0.06 -0.03 4 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 5 1 -0.10 0.26 0.01 -0.09 0.32 0.05 0.09 -0.32 -0.05 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.03 0.01 -0.06 -0.03 7 1 0.10 0.26 -0.01 -0.09 -0.32 0.05 0.09 0.32 -0.05 8 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.03 -0.01 -0.06 0.03 12 1 0.10 -0.26 -0.01 -0.09 0.32 0.05 -0.09 0.32 0.05 13 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 14 6 0.01 0.00 0.02 -0.01 0.06 0.03 -0.01 0.06 0.03 15 1 -0.10 -0.26 0.01 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.6130 1609.3511 3127.1818 Red. masses -- 1.6035 2.9032 1.0584 Frc consts -- 2.2891 4.4302 6.0984 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 5 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 8 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 13 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.1296 3131.4038 3131.8532 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3241 53.0084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 2 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.29 3 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 4 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 5 1 0.05 0.01 -0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 6 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.05 -0.01 -0.29 0.05 -0.02 -0.35 -0.05 0.01 0.28 8 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.29 11 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 0.05 0.01 -0.29 -0.05 -0.02 0.35 0.05 0.01 -0.28 13 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.29 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3142.6823 3143.9557 3195.4574 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8140 0.0000 11.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.12 -0.30 -0.14 5 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 -0.05 0.03 0.34 8 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 -0.12 -0.30 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 0.05 0.03 -0.34 13 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 0.12 -0.30 -0.14 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.05 0.03 0.34 16 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3198.7576 3199.6258 3201.8156 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 5 1 0.05 0.03 -0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 8 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.05 -0.03 0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 13 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.36 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 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 -- 399.68888 443.25882 733.78783 X 0.99990 0.00000 -0.01411 Y 0.00000 1.00000 0.00000 Z 0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51537 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.5 (Joules/Mol) 89.12082 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1272.00 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.23 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.38 2239.62 2315.49 4499.31 4500.68 4505.39 4506.03 4521.61 4523.45 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.064 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919905D-52 -52.036257 -119.817909 Total V=0 0.194840D+14 13.289679 30.600616 Vib (Bot) 0.243851D-64 -64.612876 -148.776644 Vib (Bot) 1 0.101929D+01 0.008298 0.019107 Vib (Bot) 2 0.738666D+00 -0.131552 -0.302910 Vib (Bot) 3 0.487416D+00 -0.312100 -0.718637 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768052 Vib (Bot) 5 0.393744D+00 -0.404786 -0.932054 Vib (Bot) 6 0.339618D+00 -0.469009 -1.079934 Vib (Bot) 7 0.313881D+00 -0.503235 -1.158742 Vib (V=0) 0.516488D+01 0.713060 1.641881 Vib (V=0) 1 0.163532D+01 0.213603 0.491839 Vib (V=0) 2 0.139198D+01 0.143633 0.330727 Vib (V=0) 3 0.119827D+01 0.078553 0.180875 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127886 Vib (V=0) 6 0.110443D+01 0.043140 0.099333 Vib (V=0) 7 0.109036D+01 0.037569 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110821 11.768101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018344 0.000000029 -0.000036562 2 1 0.000003517 0.000000006 0.000010640 3 6 0.000001833 -0.000029263 0.000018029 4 1 0.000002137 0.000006664 0.000000748 5 1 -0.000002556 0.000000529 -0.000006942 6 6 0.000001836 0.000029227 0.000018014 7 1 -0.000002562 -0.000000534 -0.000006947 8 1 0.000002137 -0.000006658 0.000000752 9 6 0.000018242 0.000000030 0.000036560 10 1 -0.000003529 0.000000006 -0.000010675 11 6 -0.000001761 0.000029151 -0.000017981 12 1 0.000002552 -0.000000528 0.000006944 13 1 -0.000002145 -0.000006663 -0.000000763 14 6 -0.000001759 -0.000029187 -0.000017999 15 1 0.000002547 0.000000523 0.000006941 16 1 -0.000002144 0.000006668 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036562 RMS 0.000013490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026112 RMS 0.000006286 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47019 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 -0.56569 0.56569 0.11366 -0.11366 0.11366 R2 D4 D11 D42 D36 1 -0.11366 0.10804 0.10804 0.10804 0.10804 Angle between quadratic step and forces= 64.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003208 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 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R14 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A16 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A21 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A22 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A23 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39501 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 D11 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D15 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D16 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D17 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D18 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D21 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D26 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D27 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D28 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D29 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D30 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D33 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 D36 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-5.056615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6399 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9257 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4721 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4721 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7586 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6399 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6674 -DE/DX = 0.0 ! ! A20 A(6,11,12) 97.7587 -DE/DX = 0.0 ! ! A21 A(6,11,13) 102.3953 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9632 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2454 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4721 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7587 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4721 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6368 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5738 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7839 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5118 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.5738 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6368 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5118 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5512 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1305 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0196 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3233 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5313 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.957 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3338 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 67.3233 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.5313 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -171.3337 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1883 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1883 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 58.957 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 163.5738 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 22.6368 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -41.5118 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.5512 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5738 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6368 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5118 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H10|ZG1312|25-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.4296281189,-0.0000044749,-0.27 14556737|H,-1.8137360395,-0.0000049097,-1.292113728|C,-0.9519517497,-1 .2185616914,0.2464925656|H,-1.309746539,-2.1452581776,-0.2019787007|H, -0.8246151947,-1.3000586364,1.324554567|C,-0.951953099,1.2185535268,0. 2464921453|H,-0.8246168124,1.3000511142,1.3245541392|H,-1.3097488656,2 .1452493885,-0.2019796234|C,1.42962841,-0.0000029298,0.2714556613|H,1. 8137364306,-0.0000028019,1.2921137262|C,0.951951836,1.2185545639,-0.24 64922005|H,0.8246155121,1.3000519281,-1.3245542022|H,1.309746686,2.145 2508186,0.2019795261|C,0.9519530488,-1.2185608025,-0.2464922415|H,0.82 46166258,-1.3000581267,-1.3245542284|H,1.3097488693,-2.1452567891,0.20 19792679||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556931|RMSD=9.659 e-010|RMSF=1.349e-005|ZeroPoint=0.1420231|Thermal=0.1479515|Dipole=0., -0.0000001,0.|DipoleDeriv=-0.6971264,-0.0000004,0.0211413,-0.0000003,0 .0234787,0.,0.2922452,0.0000002,0.0737007,0.1326253,0.,-0.0390649,0.,0 .0123852,0.,-0.1360043,0.,-0.1170675,0.2143663,0.0469358,0.046578,0.13 71168,0.0523786,0.065042,-0.0789396,-0.0782674,0.1126995,0.0582093,-0. 12261,-0.0111089,-0.058135,-0.0822845,-0.0348487,-0.018837,-0.0308185, 0.0186423,0.009675,-0.0101743,-0.0265073,-0.0289469,0.0119739,-0.01294 73,0.0196562,0.0425942,-0.1096584,0.2143664,-0.0469356,0.0465781,-0.13 71166,0.0523784,-0.0650419,-0.0789396,0.0782672,0.1126995,0.009675,0.0 101744,-0.0265073,0.0289469,0.011974,0.0129472,0.0196562,-0.0425942,-0 .1096584,0.0582091,0.1226101,-0.011109,0.0581351,-0.0822842,0.0348487, -0.0188371,0.0308185,0.0186423,-0.6971262,-0.0000003,0.0211414,-0.0000 004,0.0234788,0.,0.2922455,0.,0.0737009,0.1326253,0.,-0.039065,0.,0.01 23851,0.,-0.1360045,0.,-0.1170677,0.2143662,0.0469359,0.0465779,0.1371 168,0.0523786,0.065042,-0.0789396,-0.0782673,0.1126996,0.009675,-0.010 1744,-0.0265072,-0.0289469,0.0119739,-0.0129472,0.0196562,0.0425942,-0 .1096585,0.0582093,-0.12261,-0.0111089,-0.058135,-0.0822845,-0.0348487 ,-0.0188371,-0.0308185,0.0186422,0.2143665,-0.0469357,0.046578,-0.1371 167,0.0523785,-0.0650419,-0.0789397,0.0782673,0.1126996,0.0096749,0.01 01743,-0.0265073,0.0289469,0.011974,0.0129472,0.0196562,-0.0425942,-0. 1096585,0.0582091,0.1226102,-0.011109,0.0581352,-0.0822843,0.0348487,- 0.0188371,0.0308185,0.0186423|Polar=72.7998063,-0.0000011,75.880821,6. 1837375,0.0000015,53.3191392|PG=C01 [X(C6H10)]|NImag=1||0.27589087,-0. 00000022,0.65279797,0.20544346,0.00000006,0.57167433,-0.06782121,-0.00 000003,-0.09058787,0.06565777,-0.00000003,-0.05761144,-0.00000010,0.00 000002,0.06014408,-0.10169503,-0.00000010,-0.29016140,0.11018622,0.000 00011,0.30641242,-0.07243037,0.01655619,-0.04771078,-0.00067730,0.0082 4985,-0.00328484,0.11560992,0.07388582,-0.27509923,0.09302830,-0.00040 624,0.00156390,-0.00116068,0.04080912,0.67152804,-0.05274602,0.0854379 7,-0.14207925,-0.01028831,0.02912580,-0.00994676,0.13841727,-0.0200075 1,0.60538692,0.00650992,0.01675506,0.00655400,-0.00330654,-0.00062811, 0.00189658,-0.06237755,-0.08707687,-0.04619940,0.06891934,-0.01264586, -0.01881621,-0.01394825,0.00039705,0.00127113,0.00006192,-0.07572990,- 0.25282768,-0.09697355,0.08305197,0.26998753,0.00604039,0.00876743,0.0 0632518,0.00183290,-0.00027568,0.00048317,-0.04677353,-0.09671919,-0.1 0401907,0.04653510,0.10583693,0.10395154,-0.00388358,0.01022518,-0.015 93450,0.00449397,0.00322225,-0.00307245,-0.02734972,-0.00624887,-0.034 08699,-0.00098201,0.00155297,-0.01047694,0.04669423,0.00369375,0.00173 963,0.02863636,0.00086743,-0.00422485,0.00222866,0.00211951,-0.0580016 9,0.01471378,-0.00215997,0.00388735,-0.02635686,-0.00310776,0.05534754 ,-0.00138057,-0.00224215,-0.00901671,-0.00123806,0.00169143,0.00106993 ,-0.04344338,0.01834012,-0.32833124,-0.00101444,0.00179325,-0.00990362 ,0.04244970,-0.01994663,0.34647911,-0.07243027,-0.01655594,-0.04771064 ,-0.00067729,-0.00824985,-0.00328483,0.05185138,-0.02064342,0.00893072 ,0.00019936,0.00343045,-0.00053303,-0.00748304,0.00072461,0.00167140,0 .11560997,-0.07388557,-0.27509929,-0.09302825,0.00040624,0.00156388,0. 00116067,0.02064354,-0.05245625,-0.00598228,0.00090303,-0.00384241,0.0 0277056,-0.00411659,0.00130814,-0.00004597,-0.04080972,0.67152786,-0.0 5274587,-0.08543791,-0.14207917,-0.01028828,-0.02912581,-0.00994674,0. 00893072,0.00598231,0.01243706,-0.00337865,0.00351645,0.00055845,0.000 60087,0.00057451,0.00082523,0.13841717,0.02000757,0.60538692,-0.003883 56,-0.01022519,-0.01593446,0.00449398,-0.00322224,-0.00307245,-0.00748 304,0.00411658,0.00060087,-0.00006880,-0.00002318,-0.00007735,0.001463 04,0.00000217,0.00069167,-0.02734970,0.00624889,-0.03408692,0.04669421 ,-0.00369375,0.00173960,-0.02863638,-0.00086742,-0.00422486,-0.0022286 6,-0.00072462,0.00130815,-0.00057451,-0.00030836,0.00018839,0.00058030 ,-0.00000217,-0.00031842,0.00075483,-0.00211949,-0.05800170,-0.0147139 5,0.00310777,0.05534756,-0.00138057,0.00224214,-0.00901670,-0.00123805 ,-0.00169143,0.00106993,0.00167140,0.00004597,0.00082523,-0.00056760,- 0.00001682,0.00044991,0.00069167,-0.00075483,0.00009543,-0.04344331,-0 .01834029,-0.32833122,0.04244963,0.01994681,0.34647909,0.00650993,-0.0 1675503,0.00655399,-0.00330654,0.00062811,0.00189658,0.00019936,-0.000 90303,-0.00337864,0.00037728,-0.00057129,-0.00028535,-0.00006880,0.000 30836,-0.00056760,-0.06237773,0.08707705,-0.04619954,-0.00098201,0.002 15996,-0.00101443,0.06891951,0.01264589,-0.01881621,0.01394827,-0.0003 9705,0.00127113,-0.00006192,-0.00343045,-0.00384242,-0.00351645,0.0005 7129,-0.00132224,0.00074174,0.00002318,0.00018839,0.00001682,0.0757300 8,-0.25282741,0.09697359,-0.00155298,0.00388736,-0.00179326,-0.0830521 6,0.26998725,0.00604040,-0.00876742,0.00632518,0.00183290,0.00027569,0 .00048317,-0.00053302,-0.00277056,0.00055845,-0.00028535,-0.00074174,0 .00073393,-0.00007735,-0.00058030,0.00044991,-0.04677367,0.09671923,-0 .10401917,-0.01047697,0.02635684,-0.00990363,0.04653525,-0.10583697,0. 10395166,-0.01442963,0.00000002,0.00029292,0.00072514,0.,0.00015631,-0 .02707930,-0.00143327,-0.00393548,-0.00137434,-0.00042173,0.00063549,0 .00107506,-0.00166700,-0.00071272,-0.02707937,0.00143322,-0.00393549,0 .00107507,0.00166700,-0.00071272,-0.00137434,0.00042173,0.00063548,0.2 7589091,0.00000003,-0.06306887,0.00000001,0.,-0.00048580,0.,-0.0779843 4,0.02609026,-0.00151044,0.00217440,-0.00009132,-0.00181804,0.00762877 ,0.00036095,-0.00236985,0.07798428,0.02609034,0.00151044,-0.00762877,0 .00036094,0.00236985,-0.00217440,-0.00009133,0.00181804,-0.00000015,0. 65279762,0.00029292,0.,0.00578443,-0.00064626,0.,0.00042682,-0.0049540 1,0.00677436,0.00055062,0.00197817,0.00039716,-0.00067706,0.00281590,0 .00177104,0.00103508,-0.00495400,-0.00677437,0.00055062,0.00281590,-0. 00177103,0.00103508,0.00197817,-0.00039716,-0.00067706,0.20544341,0.00 000015,0.57167415,0.00072514,0.,-0.00064626,-0.00044009,0.,0.00020067, 0.00046619,0.00001751,-0.00042347,0.00001489,0.00001648,0.00002946,-0. 00005202,0.00018001,0.00051108,0.00046619,-0.00001751,-0.00042347,-0.0 0005202,-0.00018001,0.00051108,0.00001489,-0.00001648,0.00002946,-0.06 782122,0.,-0.09058785,0.06565779,0.,-0.00048580,0.,0.,-0.00004797,0.,- 0.00020807,0.00028720,-0.00000485,0.00019735,0.00002858,0.00007773,-0. 00025152,0.00007461,0.00013823,0.00020807,0.00028720,0.00000485,0.0002 5152,0.00007461,-0.00013823,-0.00019735,0.00002858,-0.00007773,0.,-0.0 5761145,-0.00000003,0.,0.06014410,0.00015631,0.,0.00042682,0.00020067, 0.,-0.00001753,0.00047986,-0.00011719,-0.00030567,-0.00005504,0.000004 88,0.00021770,-0.00038820,-0.00018340,0.00015147,0.00047986,0.00011719 ,-0.00030567,-0.00038820,0.00018340,0.00015147,-0.00005504,-0.00000488 ,0.00021770,-0.10169502,-0.00000004,-0.29016130,0.11018621,0.00000004, 0.30641232,-0.02707929,-0.07798435,-0.00495400,0.00046619,-0.00020807, 0.00047986,-0.04814368,0.02660374,-0.00422435,0.00196918,0.00041469,-0 .00185004,0.00458351,0.00005381,-0.00159197,0.09827356,0.04193552,-0.0 0485082,-0.01621406,0.00163446,0.00397032,-0.01119808,-0.00094303,0.00 574720,-0.07243038,0.01655611,-0.04771072,-0.00067730,0.00824985,-0.00 328483,0.11560992,-0.00143328,0.02609026,0.00677436,0.00001751,0.00028 720,-0.00011719,0.02660374,-0.01614744,0.00029906,-0.00145187,0.000607 78,0.00092591,-0.00310392,0.00017293,0.00100521,-0.04193536,-0.0433035 1,0.00111479,0.00582211,-0.00059854,-0.00155572,0.01194798,0.00071848, -0.00518519,0.07388573,-0.27509898,0.09302811,-0.00040624,0.00156389,- 0.00116068,0.04080919,0.67152769,-0.00393548,-0.00151045,0.00055062,-0 .00042347,-0.00000485,-0.00030567,-0.00422435,0.00029906,-0.00016254,- 0.00022374,-0.00005183,0.00005483,-0.00012231,-0.00003257,0.00027332,- 0.00485082,-0.00111480,-0.03328406,0.01731162,-0.00007193,-0.00358163, -0.00478094,0.00026412,0.00162378,-0.05274594,0.08543775,-0.14207916,- 0.01028831,0.02912580,-0.00994674,0.13841716,-0.02000734,0.60538691,0. 00107506,0.00762877,0.00281590,-0.00005202,-0.00025152,-0.00038820,0.0 0458351,-0.00310393,-0.00012231,-0.00030874,-0.00003071,0.00024821,-0. 00058024,0.00001996,0.00011541,-0.01621405,-0.00582213,0.01731162,-0.0 0272168,-0.00018446,0.00040534,0.00133406,0.00019581,-0.00047999,-0.00 388358,0.01022519,-0.01593450,0.00449397,0.00322226,-0.00307245,-0.027 34969,-0.00624887,-0.03408692,0.04669421,-0.00166700,0.00036095,0.0017 7104,0.00018001,0.00007461,-0.00018340,0.00005381,0.00017293,-0.000032 57,0.00003251,-0.00004777,0.00000733,0.00001996,0.00001488,-0.00006270 ,-0.00163448,-0.00059855,0.00007195,0.00018446,0.00009364,0.00021504,0 .00038264,0.00000323,-0.00030137,0.00369374,0.00173962,0.02863636,0.00 086744,-0.00422485,0.00222866,0.00211952,-0.05800170,0.01471389,-0.003 10778,0.05534755,-0.00071272,-0.00236985,0.00103508,0.00051108,0.00013 823,0.00015147,-0.00159197,0.00100521,0.00027332,0.00011352,-0.0000334 5,-0.00010778,0.00011541,-0.00006270,-0.00004417,0.00397032,0.00155573 ,-0.00358163,0.00040534,-0.00021504,0.00029082,0.00002030,-0.00037983, 0.00031486,-0.00138056,-0.00224215,-0.00901670,-0.00123806,0.00169143, 0.00106993,-0.04344332,0.01834022,-0.32833124,0.04244964,-0.01994675,0 .34647911,-0.00137434,0.00217439,0.00197817,0.00001489,0.00019735,-0.0 0005504,0.00196917,-0.00145187,-0.00022374,-0.00027575,0.00004103,0.00 006181,-0.00030874,0.00003251,0.00011352,-0.01119807,-0.01194799,-0.00 478094,0.00133406,-0.00038263,0.00002030,0.00056780,0.00022918,-0.0006 5432,0.00650993,0.01675505,0.00655400,-0.00330654,-0.00062811,0.001896 58,-0.06237757,-0.08707686,-0.04619944,-0.00098201,-0.00215997,-0.0010 1444,0.06891934,-0.00042173,-0.00009132,0.00039716,0.00001648,0.000028 58,0.00000488,0.00041469,0.00060778,-0.00005183,0.00004103,-0.00000780 ,0.00000731,-0.00003071,-0.00004777,-0.00003345,0.00094302,0.00071847, -0.00026412,-0.00019581,0.00000323,0.00037983,-0.00022918,0.00026297,0 .00003204,-0.01264587,-0.01881621,-0.01394826,0.00039705,0.00127113,0. 00006192,-0.07572988,-0.25282756,-0.09697361,0.00155298,0.00388736,0.0 0179326,0.08305195,0.26998741,0.00063549,-0.00181804,-0.00067706,0.000 02946,0.00007773,0.00021770,-0.00185004,0.00092591,0.00005483,0.000061 81,0.00000731,-0.00004406,0.00024821,0.00000733,-0.00010779,0.00574719 ,0.00518520,0.00162378,-0.00047999,0.00030137,0.00031486,-0.00065432,- 0.00003204,0.00003824,0.00604038,0.00876743,0.00632518,0.00183290,-0.0 0027568,0.00048316,-0.04677356,-0.09671926,-0.10401916,-0.01047694,-0. 02635685,-0.00990363,0.04653514,0.10583699,0.10395164,-0.02707939,0.07 798430,-0.00495402,0.00046619,0.00020807,0.00047986,0.09827357,-0.0419 3537,-0.00485083,-0.01119808,0.00094302,0.00574719,-0.01621404,-0.0016 3448,0.00397032,-0.04814362,-0.02660378,-0.00422435,0.00458351,-0.0000 5380,-0.00159197,0.00196917,-0.00041469,-0.00185004,-0.07243030,-0.016 55595,-0.04771066,-0.00067729,-0.00824986,-0.00328483,0.05185138,-0.02 064341,0.00893073,-0.00748304,0.00072461,0.00167140,0.00019936,0.00343 046,-0.00053303,0.11561004,0.00143322,0.02609034,-0.00677438,-0.000017 51,0.00028721,0.00011719,0.04193551,-0.04330350,-0.00111480,-0.0119480 0,0.00071847,0.00518520,-0.00582212,-0.00059854,0.00155572,-0.02660377 ,-0.01614750,-0.00029906,0.00310393,0.00017293,-0.00100521,0.00145187, 0.00060778,-0.00092591,-0.07388557,-0.27509917,-0.09302822,0.00040624, 0.00156389,0.00116068,0.02064352,-0.05245623,-0.00598228,-0.00411659,0 .00130814,-0.00004597,0.00090303,-0.00384241,0.00277056,-0.04080972,0. 67152773,-0.00393548,0.00151043,0.00055062,-0.00042347,0.00000485,-0.0 0030567,-0.00485084,0.00111480,-0.03328406,-0.00478094,-0.00026412,0.0 0162378,0.01731163,0.00007194,-0.00358163,-0.00422434,-0.00029906,-0.0 0016254,-0.00012231,0.00003257,0.00027332,-0.00022374,0.00005183,0.000 05483,-0.05274589,-0.08543788,-0.14207918,-0.01028829,-0.02912581,-0.0 0994675,0.00893071,0.00598230,0.01243706,0.00060087,0.00057451,0.00082 523,-0.00337865,0.00351644,0.00055846,0.13841724,0.02000755,0.60538689 ,0.00107507,-0.00762877,0.00281591,-0.00005202,0.00025152,-0.00038820, -0.01621405,0.00582211,0.01731162,0.00133406,-0.00019581,-0.00047999,- 0.00272168,0.00018446,0.00040534,0.00458351,0.00310393,-0.00012231,-0. 00058024,-0.00001996,0.00011541,-0.00030874,0.00003071,0.00024821,-0.0 0388357,-0.01022519,-0.01593447,0.00449398,-0.00322225,-0.00307245,-0. 00748304,0.00411658,0.00060087,0.00146304,0.00000217,0.00069167,-0.000 06880,-0.00002318,-0.00007735,-0.02734972,0.00624890,-0.03408696,0.046 69422,0.00166700,0.00036094,-0.00177103,-0.00018001,0.00007461,0.00018 340,0.00163446,-0.00059854,-0.00007193,-0.00038263,0.00000323,0.000301 37,-0.00018446,0.00009364,-0.00021504,-0.00005380,0.00017293,0.0000325 7,-0.00001996,0.00001488,0.00006270,-0.00003251,-0.00004777,-0.0000073 3,-0.00369376,0.00173961,-0.02863638,-0.00086743,-0.00422486,-0.002228 66,-0.00072462,0.00130815,-0.00057451,-0.00000217,-0.00031842,0.000754 83,-0.00030836,0.00018839,0.00058030,-0.00211949,-0.05800169,-0.014713 88,0.00310776,0.05534755,-0.00071272,0.00236985,0.00103508,0.00051108, -0.00013823,0.00015147,0.00397032,-0.00155572,-0.00358163,0.00002030,0 .00037983,0.00031486,0.00040534,0.00021504,0.00029082,-0.00159197,-0.0 0100522,0.00027332,0.00011541,0.00006270,-0.00004417,0.00011352,0.0000 3345,-0.00010778,-0.00138057,0.00224215,-0.00901671,-0.00123806,-0.001 69143,0.00106993,0.00167140,0.00004597,0.00082523,0.00069167,-0.000754 83,0.00009543,-0.00056760,-0.00001682,0.00044991,-0.04344335,-0.018340 23,-0.32833124,0.04244968,0.01994675,0.34647911,-0.00137434,-0.0021743 9,0.00197818,0.00001489,-0.00019735,-0.00005504,-0.01119808,0.01194798 ,-0.00478094,0.00056780,-0.00022918,-0.00065432,0.00133406,0.00038264, 0.00002030,0.00196917,0.00145187,-0.00022374,-0.00030874,-0.00003251,0 .00011352,-0.00027575,-0.00004103,0.00006181,0.00650993,-0.01675503,0. 00655399,-0.00330654,0.00062811,0.00189658,0.00019936,-0.00090303,-0.0 0337865,-0.00006880,0.00030836,-0.00056760,0.00037727,-0.00057129,-0.0 0028535,-0.06237774,0.08707707,-0.04619952,-0.00098201,0.00215997,-0.0 0101444,0.06891952,0.00042173,-0.00009133,-0.00039716,-0.00001648,0.00 002858,-0.00000488,-0.00094304,0.00071848,0.00026412,0.00022918,0.0002 6297,-0.00003204,0.00019581,0.00000323,-0.00037983,-0.00041468,0.00060 778,0.00005183,0.00003071,-0.00004777,0.00003345,-0.00004103,-0.000007 80,-0.00000731,0.01264589,-0.01881622,0.01394826,-0.00039705,0.0012711 3,-0.00006192,-0.00343045,-0.00384241,-0.00351645,0.00002318,0.0001883 9,0.00001682,0.00057129,-0.00132224,0.00074174,0.07573009,-0.25282743, 0.09697352,-0.00155298,0.00388735,-0.00179326,-0.08305217,0.26998728,0 .00063548,0.00181804,-0.00067706,0.00002946,-0.00007773,0.00021770,0.0 0574720,-0.00518519,0.00162378,-0.00065432,0.00003204,0.00003824,-0.00 047999,-0.00030137,0.00031486,-0.00185004,-0.00092591,0.00005483,0.000 24821,-0.00000733,-0.00010778,0.00006181,-0.00000731,-0.00004406,0.006 04040,-0.00876742,0.00632518,0.00183290,0.00027569,0.00048316,-0.00053 302,-0.00277056,0.00055846,-0.00007735,-0.00058030,0.00044991,-0.00028 535,-0.00074174,0.00073393,-0.04677365,0.09671917,-0.10401912,-0.01047 697,0.02635685,-0.00990363,0.04653523,-0.10583690,0.10395159||0.000018 34,-0.00000003,0.00003656,-0.00000352,0.,-0.00001064,-0.00000183,0.000 02926,-0.00001803,-0.00000214,-0.00000666,-0.00000075,0.00000256,-0.00 000053,0.00000694,-0.00000184,-0.00002923,-0.00001801,0.00000256,0.000 00053,0.00000695,-0.00000214,0.00000666,-0.00000075,-0.00001824,-0.000 00003,-0.00003656,0.00000353,0.,0.00001067,0.00000176,-0.00002915,0.00 001798,-0.00000255,0.00000053,-0.00000694,0.00000214,0.00000666,0.0000 0076,0.00000176,0.00002919,0.00001800,-0.00000255,-0.00000052,-0.00000 694,0.00000214,-0.00000667,0.00000076|||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 25 20:52:35 2015.