Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 43796. 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=chair_ts_G) OP.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 -1.41242 0. 0.27757 H -1.80417 0. 1.27958 C -0.9772 1.20636 -0.25669 H -1.30071 2.12582 0.19907 H -0.8231 1.27873 -1.31737 C -0.97723 -1.20636 -0.25668 H -1.30071 -2.12581 0.19911 H -0.82313 -1.27874 -1.31735 C 1.41242 0. -0.27758 H 1.80412 -0.00001 -1.2796 C 0.97723 -1.20636 0.25669 H 1.30069 -2.12581 -0.19911 H 0.82315 -1.27873 1.31736 C 0.9772 1.20636 0.2567 H 1.3007 2.12582 -0.19907 H 0.82312 1.27872 1.31737 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 3 14 D B 6 11 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) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0208 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) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1791 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.178 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.007 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8147 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.555 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4372 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0072 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8904 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8458 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8158 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5535 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4362 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1779 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1791 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5285 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8453 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5524 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4375 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0076 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8901 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.816 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8458 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5542 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4382 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0075 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8897 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8148 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0517 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4887 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2362 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7453 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8177 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4575 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0481 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4886 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2376 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.742 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8176 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4562 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9494 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.843 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.4123 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8431 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2633 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4814 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4125 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.4812 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2258 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9479 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8409 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4138 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8411 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.266 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4793 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.4139 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4791 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2244 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2353 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0489 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4898 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4575 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7417 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8174 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2338 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0528 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4902 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4588 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7454 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8172 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 -1.412422 0.000001 0.277572 2 1 0 -1.804169 -0.000004 1.279576 3 6 0 -0.977198 1.206358 -0.256692 4 1 0 -1.300707 2.125816 0.199071 5 1 0 -0.823101 1.278728 -1.317366 6 6 0 -0.977225 -1.206357 -0.256683 7 1 0 -1.300706 -2.125807 0.199114 8 1 0 -0.823126 -1.278740 -1.317352 9 6 0 1.412416 0.000001 -0.277580 10 1 0 1.804124 -0.000005 -1.279600 11 6 0 0.977229 -1.206355 0.256688 12 1 0 1.300691 -2.125810 -0.199112 13 1 0 0.823154 -1.278728 1.317360 14 6 0 0.977203 1.206356 0.256696 15 1 0 1.300697 2.125818 -0.199066 16 1 0 0.823124 1.278715 1.317374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389300 2.121158 0.000000 4 H 2.130195 2.437227 1.076002 0.000000 5 H 2.127503 3.056429 1.074250 1.801457 0.000000 6 C 1.389289 2.121135 2.412715 3.378717 2.706372 7 H 2.130187 2.437193 3.378719 4.251623 3.757483 8 H 2.127494 3.056411 2.706372 3.757476 2.557468 9 C 2.878872 3.573675 2.676936 3.479558 2.777379 10 H 3.573647 4.423704 3.199594 4.042964 2.922139 11 C 2.676969 3.199650 3.147146 4.036790 3.448836 12 H 3.479552 4.042985 4.036761 5.000214 4.165557 13 H 2.777428 2.922223 3.448849 4.165606 4.023993 14 C 2.676945 3.199628 2.020705 2.457153 2.392489 15 H 3.479554 4.042981 2.457139 2.631694 2.545324 16 H 2.777402 2.922194 2.392505 2.545357 3.106753 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074246 1.801464 0.000000 9 C 2.676961 3.479559 2.777400 0.000000 10 H 3.199617 4.042969 2.922162 1.075862 0.000000 11 C 2.020752 2.457172 2.392513 1.389289 2.121136 12 H 2.457155 2.631701 2.545307 2.130191 2.437200 13 H 2.392533 2.545348 3.106758 2.127489 3.056409 14 C 3.147146 4.036768 3.448842 1.389300 2.121158 15 H 4.036786 5.000216 4.165598 2.130198 2.437235 16 H 3.448840 4.165565 4.023990 2.127499 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801465 0.000000 14 C 2.412711 3.378718 2.706359 0.000000 15 H 3.378716 4.251628 3.757463 1.076001 0.000000 16 H 2.706358 3.757471 2.557443 1.074250 1.801458 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 1.412422 0.000004 -0.277572 2 1 0 1.804169 0.000000 -1.279576 3 6 0 0.977195 1.206360 0.256692 4 1 0 1.300702 2.125819 -0.199071 5 1 0 0.823098 1.278730 1.317366 6 6 0 0.977228 -1.206355 0.256683 7 1 0 1.300711 -2.125804 -0.199114 8 1 0 0.823129 -1.278738 1.317352 9 6 0 -1.412416 -0.000002 0.277580 10 1 0 -1.804124 -0.000009 1.279600 11 6 0 -0.977226 -1.206357 -0.256688 12 1 0 -1.300686 -2.125813 0.199112 13 1 0 -0.823151 -1.278730 -1.317360 14 6 0 -0.977206 1.206354 -0.256696 15 1 0 -1.300702 2.125815 0.199066 16 1 0 -0.823127 1.278713 -1.317374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896084 4.0334745 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 231.7453351192 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) = -234.554424896 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 5.00D-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 0.19530 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 -- 0.52533 0.57455 0.57516 0.60772 0.63212 Alpha virt. eigenvalues -- 0.63416 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 1.38009 1.39785 Alpha virt. eigenvalues -- 1.41913 1.54309 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74425 1.74792 1.79717 1.81752 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02580 2.04819 2.07405 2.08752 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27742 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60511 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17396 4.27044 4.28232 4.41840 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786098 0.379934 0.566674 -0.028259 -0.033448 0.566695 2 H 0.379934 0.617872 -0.054913 -0.007562 0.005997 -0.054913 3 C 0.566674 -0.054913 5.088364 0.362202 0.377034 -0.046237 4 H -0.028259 -0.007562 0.362202 0.574611 -0.042448 0.005821 5 H -0.033448 0.005997 0.377034 -0.042448 0.571769 -0.009258 6 C 0.566695 -0.054913 -0.046237 0.005821 -0.009258 5.088361 7 H -0.028259 -0.007562 0.005822 -0.000231 -0.000096 0.362202 8 H -0.033448 0.005998 -0.009259 -0.000096 0.005311 0.377035 9 C -0.052427 -0.000374 -0.038325 0.001938 -0.006973 -0.038324 10 H -0.000374 0.000027 -0.001119 -0.000045 0.001550 -0.001119 11 C -0.038323 -0.001119 -0.023383 0.000595 -0.000202 0.137288 12 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008702 13 H -0.006972 0.001549 -0.000202 -0.000044 0.000080 -0.020602 14 C -0.038324 -0.001119 0.137315 -0.008703 -0.020607 -0.023383 15 H 0.001938 -0.000045 -0.008704 -0.000769 -0.002029 0.000595 16 H -0.006972 0.001549 -0.020605 -0.002028 0.002257 -0.000202 7 8 9 10 11 12 1 C -0.028259 -0.033448 -0.052427 -0.000374 -0.038323 0.001937 2 H -0.007562 0.005998 -0.000374 0.000027 -0.001119 -0.000045 3 C 0.005822 -0.009259 -0.038325 -0.001119 -0.023383 0.000595 4 H -0.000231 -0.000096 0.001938 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005311 -0.006973 0.001550 -0.000202 -0.000044 6 C 0.362202 0.377035 -0.038324 -0.001119 0.137288 -0.008702 7 H 0.574611 -0.042449 0.001938 -0.000045 -0.008701 -0.000769 8 H -0.042449 0.571766 -0.006973 0.001549 -0.020604 -0.002029 9 C 0.001938 -0.006973 4.786100 0.379934 0.566695 -0.028259 10 H -0.000045 0.001549 0.379934 0.617873 -0.054914 -0.007562 11 C -0.008701 -0.020604 0.566695 -0.054914 5.088361 0.362203 12 H -0.000769 -0.002029 -0.028259 -0.007562 0.362203 0.574610 13 H -0.002028 0.002257 -0.033448 0.005998 0.377035 -0.042448 14 C 0.000595 -0.000202 0.566674 -0.054913 -0.046237 0.005822 15 H -0.000002 -0.000044 -0.028259 -0.007561 0.005821 -0.000231 16 H -0.000044 0.000080 -0.033448 0.005997 -0.009259 -0.000096 13 14 15 16 1 C -0.006972 -0.038324 0.001938 -0.006972 2 H 0.001549 -0.001119 -0.000045 0.001549 3 C -0.000202 0.137315 -0.008704 -0.020605 4 H -0.000044 -0.008703 -0.000769 -0.002028 5 H 0.000080 -0.020607 -0.002029 0.002257 6 C -0.020602 -0.023383 0.000595 -0.000202 7 H -0.002028 0.000595 -0.000002 -0.000044 8 H 0.002257 -0.000202 -0.000044 0.000080 9 C -0.033448 0.566674 -0.028259 -0.033448 10 H 0.005998 -0.054913 -0.007561 0.005997 11 C 0.377035 -0.046237 0.005821 -0.009259 12 H -0.042448 0.005822 -0.000231 -0.000096 13 H 0.571764 -0.009259 -0.000096 0.005312 14 C -0.009259 5.088363 0.362202 0.377033 15 H -0.000096 0.362202 0.574610 -0.042448 16 H 0.005312 0.377033 -0.042448 0.571768 Mulliken charges: 1 1 C -0.036468 2 H 0.114724 3 C -0.335257 4 H 0.145021 5 H 0.151108 6 C -0.335257 7 H 0.145021 8 H 0.151108 9 C -0.036468 10 H 0.114723 11 C -0.335256 12 H 0.145022 13 H 0.151108 14 C -0.335256 15 H 0.145022 16 H 0.151107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078255 3 C -0.039128 6 C -0.039129 9 C 0.078255 11 C -0.039127 14 C -0.039127 APT charges: 1 1 C -0.409707 2 H 0.421598 3 C -0.870127 4 H 0.496844 5 H 0.367332 6 C -0.870113 7 H 0.496838 8 H 0.367333 9 C -0.409699 10 H 0.421589 11 C -0.870111 12 H 0.496835 13 H 0.367335 14 C -0.870124 15 H 0.496843 16 H 0.367332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011890 3 C -0.005951 6 C -0.005942 9 C 0.011890 11 C -0.005940 14 C -0.005948 Electronic spatial extent (au): = 567.6672 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= -42.2028 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= 2.4719 ZZ= 1.7969 XY= 0.0000 XZ= -1.7054 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7593 YYYY= -312.5108 ZZZZ= -90.7455 XXXY= -0.0002 XXXZ= -10.3608 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -1.5127 ZZZY= 0.0000 XXYY= -110.9575 XXZZ= -72.9776 YYZZ= -69.1475 XXYZ= 0.0000 YYXZ= -3.5262 ZZXY= 0.0000 N-N= 2.317453351192D+02 E-N=-1.005885562062D+03 KE= 2.325120884277D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.959 0.000 121.007 -11.592 0.000 77.543 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 -0.009034931 -0.000000486 -0.004060674 2 1 -0.002576574 0.000001521 0.009814879 3 6 0.005756775 0.002010373 0.004189060 4 1 -0.003761578 0.008011758 0.002736593 5 1 0.000689568 0.001060203 -0.009244619 6 6 0.005750505 -0.002009466 0.004189460 7 1 -0.003762100 -0.008012310 0.002735841 8 1 0.000691321 -0.001061461 -0.009246543 9 6 0.009035391 -0.000001054 0.004060020 10 1 0.002576759 0.000001586 -0.009814312 11 6 -0.005750616 -0.002009193 -0.004190502 12 1 0.003762693 -0.008012131 -0.002735708 13 1 -0.000692029 -0.001061813 0.009247396 14 6 -0.005757610 0.002009604 -0.004188151 15 1 0.003762244 0.008012412 -0.002736984 16 1 -0.000689817 0.001060458 0.009244243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814879 RMS 0.005229407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012549902 RMS 0.004205580 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 0.04304 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 0.37917 Eigenvalues --- 0.38037 0.38157 0.38182 0.38291 0.38300 Eigenvalues --- 0.38592 0.38662 0.38725 0.38930 0.45515 Eigenvalues --- 0.49229 0.51938 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D4 D35 1 0.56609 -0.56607 0.11283 0.11282 0.11282 D10 D38 D32 D1 D7 1 0.11281 0.10995 0.10994 0.10994 0.10994 RFO step: Lambda0=3.633765198D-10 Lambda=-4.47638133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622217 RMS(Int)= 0.00045725 Iteration 2 RMS(Cart)= 0.00033317 RMS(Int)= 0.00027560 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027560 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 0.02824 0.02824 2.65363 R3 2.62538 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 3.81858 0.00288 0.00000 -0.04372 -0.04372 3.77486 R7 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R8 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R9 3.81867 0.00288 0.00000 -0.04382 -0.04382 3.77485 R10 2.03308 0.01008 0.00000 0.02604 0.02604 2.05913 R11 2.62538 0.01255 0.00000 0.02826 0.02826 2.65363 R12 2.62540 0.01255 0.00000 0.02824 0.02824 2.65363 R13 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R14 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R15 2.03335 0.00914 0.00000 0.02416 0.02416 2.05751 R16 2.03004 0.00930 0.00000 0.02477 0.02477 2.05481 A1 2.06261 -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 2.09810 A4 2.07706 0.00002 0.00000 -0.00680 -0.00751 2.06956 A5 2.07502 -0.00029 0.00000 -0.01058 -0.01111 2.06392 A6 1.77755 0.00060 0.00000 0.02125 0.02125 1.79880 A7 1.98644 -0.00042 0.00000 -0.01494 -0.01547 1.97097 A8 1.75502 0.00088 0.00000 0.02446 0.02444 1.77945 A9 1.68315 -0.00028 0.00000 0.01147 0.01160 1.69475 A10 2.07707 0.00002 0.00000 -0.00681 -0.00751 2.06955 A11 2.07503 -0.00029 0.00000 -0.01058 -0.01111 2.06392 A12 1.77754 0.00060 0.00000 0.02126 0.02126 1.79881 A13 1.98646 -0.00042 0.00000 -0.01495 -0.01549 1.97097 A14 1.75499 0.00088 0.00000 0.02449 0.02446 1.77945 A15 1.68313 -0.00028 0.00000 0.01149 0.01162 1.69475 A16 2.06259 -0.00022 0.00000 -0.00604 -0.00641 2.05618 A17 2.06261 -0.00022 0.00000 -0.00606 -0.00643 2.05619 A18 2.10362 0.00012 0.00000 -0.00488 -0.00553 2.09809 A19 1.77754 0.00060 0.00000 0.02127 0.02127 1.79880 A20 1.75497 0.00088 0.00000 0.02451 0.02448 1.77945 A21 1.68315 -0.00028 0.00000 0.01147 0.01160 1.69475 A22 2.07707 0.00002 0.00000 -0.00681 -0.00752 2.06956 A23 2.07502 -0.00029 0.00000 -0.01058 -0.01111 2.06392 A24 1.98646 -0.00042 0.00000 -0.01496 -0.01549 1.97097 A25 1.77754 0.00060 0.00000 0.02126 0.02126 1.79880 A26 1.75500 0.00088 0.00000 0.02448 0.02445 1.77945 A27 1.68316 -0.00028 0.00000 0.01146 0.01158 1.69475 A28 2.07707 0.00002 0.00000 -0.00681 -0.00751 2.06956 A29 2.07502 -0.00029 0.00000 -0.01057 -0.01110 2.06392 A30 1.98644 -0.00042 0.00000 -0.01494 -0.01547 1.97097 D1 -0.31506 -0.00131 0.00000 -0.05606 -0.05585 -0.37091 D2 -2.87087 0.00011 0.00000 0.00810 0.00793 -2.86294 D3 1.59237 0.00017 0.00000 -0.01508 -0.01505 1.57732 D4 -3.10224 -0.00024 0.00000 -0.00145 -0.00131 -3.10355 D5 0.62514 0.00117 0.00000 0.06272 0.06247 0.68761 D6 -1.19481 0.00123 0.00000 0.03953 0.03949 -1.15532 D7 0.31500 0.00131 0.00000 0.05612 0.05591 0.37091 D8 2.87087 -0.00010 0.00000 -0.00811 -0.00794 2.86293 D9 -1.59240 -0.00017 0.00000 0.01510 0.01507 -1.57733 D10 3.10218 0.00024 0.00000 0.00150 0.00136 3.10354 D11 -0.62513 -0.00117 0.00000 -0.06273 -0.06248 -0.68762 D12 1.19479 -0.00123 0.00000 -0.03951 -0.03948 1.15531 D13 0.95905 -0.00061 0.00000 -0.01179 -0.01206 0.94699 D14 3.10395 -0.00005 0.00000 -0.00250 -0.00252 3.10142 D15 -1.15911 -0.00038 0.00000 -0.00977 -0.00993 -1.16904 D16 3.10395 -0.00005 0.00000 -0.00250 -0.00252 3.10142 D17 -1.03434 0.00051 0.00000 0.00680 0.00702 -1.02732 D18 0.98579 0.00019 0.00000 -0.00048 -0.00039 0.98539 D19 -1.15912 -0.00038 0.00000 -0.00976 -0.00993 -1.16905 D20 0.98578 0.00019 0.00000 -0.00047 -0.00039 0.98539 D21 3.00591 -0.00014 0.00000 -0.00774 -0.00780 2.99811 D22 -0.95902 0.00061 0.00000 0.01178 0.01205 -0.94697 D23 -3.10391 0.00005 0.00000 0.00248 0.00250 -3.10141 D24 1.15914 0.00038 0.00000 0.00976 0.00992 1.16906 D25 -3.10391 0.00005 0.00000 0.00248 0.00251 -3.10141 D26 1.03439 -0.00051 0.00000 -0.00682 -0.00704 1.02734 D27 -0.98575 -0.00018 0.00000 0.00046 0.00038 -0.98537 D28 1.15914 0.00038 0.00000 0.00976 0.00992 1.16906 D29 -0.98575 -0.00019 0.00000 0.00046 0.00037 -0.98537 D30 -3.00588 0.00014 0.00000 0.00774 0.00780 -2.99809 D31 -1.59236 -0.00017 0.00000 0.01507 0.01504 -1.57732 D32 0.31501 0.00131 0.00000 0.05611 0.05590 0.37091 D33 2.87089 -0.00010 0.00000 -0.00812 -0.00795 2.86294 D34 1.19481 -0.00123 0.00000 -0.03953 -0.03949 1.15531 D35 3.10218 0.00024 0.00000 0.00150 0.00137 3.10355 D36 -0.62513 -0.00117 0.00000 -0.06273 -0.06248 -0.68762 D37 1.59233 0.00017 0.00000 -0.01505 -0.01502 1.57731 D38 -0.31508 -0.00131 0.00000 -0.05605 -0.05584 -0.37092 D39 -2.87090 0.00011 0.00000 0.00812 0.00795 -2.86295 D40 -1.19483 0.00123 0.00000 0.03955 0.03951 -1.15532 D41 -3.10224 -0.00024 0.00000 -0.00145 -0.00131 -3.10355 D42 0.62513 0.00117 0.00000 0.06272 0.06248 0.68760 Item Value Threshold Converged? Maximum Force 0.012550 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.036481 0.001800 NO RMS Displacement 0.016084 0.001200 NO Predicted change in Energy=-2.364068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430404 0.000001 0.274553 2 1 0 -1.818572 0.000004 1.292711 3 6 0 -0.967007 1.217406 -0.249933 4 1 0 -1.316341 2.145116 0.200369 5 1 0 -0.827847 1.294752 -1.325573 6 6 0 -0.967008 -1.217407 -0.249926 7 1 0 -1.316340 -2.145112 0.200389 8 1 0 -0.827856 -1.294764 -1.325565 9 6 0 1.430402 0.000001 -0.274554 10 1 0 1.818561 0.000003 -1.292717 11 6 0 0.967007 -1.217407 0.249926 12 1 0 1.316337 -2.145112 -0.200389 13 1 0 0.827857 -1.294762 1.325566 14 6 0 0.967007 1.217405 0.249934 15 1 0 1.316340 2.145115 -0.200367 16 1 0 0.827848 1.294748 1.325574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089643 0.000000 3 C 1.404242 2.141724 0.000000 4 H 2.149426 2.459055 1.088785 0.000000 5 H 2.144727 3.084367 1.087358 1.813903 0.000000 6 C 1.404242 2.141723 2.434813 3.410478 2.736297 7 H 2.149423 2.459049 3.410476 4.290228 3.794713 8 H 2.144727 3.084365 2.736301 3.794715 2.589515 9 C 2.913027 3.607236 2.688913 3.517338 2.807259 10 H 3.607229 4.462417 3.213853 4.081473 2.946341 11 C 2.688916 3.213866 3.149378 4.064812 3.466213 12 H 3.517338 4.081485 4.064805 5.049521 4.206688 13 H 2.807273 2.946368 3.466226 4.206710 4.058998 14 C 2.688914 3.213860 1.997568 2.465114 2.389499 15 H 3.517338 4.081478 2.465112 2.663006 2.566465 16 H 2.807261 2.946350 2.389500 2.566468 3.125684 6 7 8 9 10 6 C 0.000000 7 H 1.088785 0.000000 8 H 1.087358 1.813903 0.000000 9 C 2.688915 3.517338 2.807270 0.000000 10 H 3.213859 4.081481 2.946357 1.089643 0.000000 11 C 1.997565 2.465109 2.389495 1.404242 2.141723 12 H 2.465108 2.663008 2.566452 2.149423 2.459050 13 H 2.389497 2.566456 3.125680 2.144727 3.084366 14 C 3.149378 4.064806 3.466226 1.404242 2.141724 15 H 4.064811 5.049521 4.206711 2.149426 2.459057 16 H 3.466212 4.206687 4.058998 2.144727 3.084367 11 12 13 14 15 11 C 0.000000 12 H 1.088785 0.000000 13 H 1.087358 1.813903 0.000000 14 C 2.434811 3.410475 2.736298 0.000000 15 H 3.410477 4.290228 3.794712 1.088785 0.000000 16 H 2.736294 3.794710 2.589510 1.087358 1.813903 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 1.431906 0.000000 -0.266605 2 1 0 1.825721 0.000002 -1.282593 3 6 0 0.965605 1.217405 0.255299 4 1 0 1.317435 2.145115 -0.193056 5 1 0 0.820474 1.294751 1.330149 6 6 0 0.965603 -1.217408 0.255291 7 1 0 1.317429 -2.145113 -0.193077 8 1 0 0.820480 -1.294764 1.330141 9 6 0 -1.431905 0.000003 0.266607 10 1 0 -1.825712 0.000006 1.282598 11 6 0 -0.965606 -1.217405 -0.255292 12 1 0 -1.317433 -2.145110 0.193076 13 1 0 -0.820486 -1.294760 -1.330142 14 6 0 -0.965604 1.217406 -0.255300 15 1 0 -1.317431 2.145117 0.193055 16 1 0 -0.820474 1.294749 -1.330150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178653 4.0165048 2.4431097 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 230.1811442528 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: "chair_ts_G) OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002861 0.000002 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) = -234.556849902 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.001421548 0.000000425 -0.000803942 2 1 0.000122010 0.000000122 0.000608245 3 6 0.001304372 0.000202970 0.000741963 4 1 -0.000275956 0.000418097 0.000031359 5 1 -0.000135284 0.000152319 -0.000504272 6 6 0.001304776 -0.000203378 0.000742108 7 1 -0.000276037 -0.000418265 0.000031135 8 1 -0.000135233 -0.000152285 -0.000504547 9 6 0.001421204 0.000000384 0.000803975 10 1 -0.000121773 0.000000132 -0.000608054 11 6 -0.001304715 -0.000203370 -0.000742367 12 1 0.000276028 -0.000418285 -0.000031090 13 1 0.000135234 -0.000152328 0.000504627 14 6 -0.001304356 0.000202914 -0.000742009 15 1 0.000275950 0.000418178 -0.000031378 16 1 0.000135329 0.000152371 0.000504249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421548 RMS 0.000603292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848930 RMS 0.000267581 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 0.37505 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 0.51510 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D4 D35 1 -0.56769 0.56768 -0.11085 -0.11084 -0.11084 D10 D38 D1 D32 D7 1 -0.11083 -0.10767 -0.10767 -0.10767 -0.10766 RFO step: Lambda0=9.275288870D-13 Lambda=-1.36394098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599104 RMS(Int)= 0.00007372 Iteration 2 RMS(Cart)= 0.00005326 RMS(Int)= 0.00005274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005274 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 2.65363 0.00085 0.00000 0.00519 0.00519 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 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R8 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R9 3.77485 -0.00028 0.00000 -0.04761 -0.04761 3.72725 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 2.65363 0.00085 0.00000 0.00519 0.00519 2.65882 R13 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R14 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R15 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R16 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 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 2.09810 0.00004 0.00000 -0.00414 -0.00429 2.09381 A4 2.06956 0.00002 0.00000 -0.00464 -0.00473 2.06483 A5 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A6 1.79880 0.00008 0.00000 0.00892 0.00894 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 1.78604 A9 1.69475 0.00005 0.00000 0.00935 0.00936 1.70410 A10 2.06955 0.00002 0.00000 -0.00463 -0.00472 2.06483 A11 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A12 1.79881 0.00008 0.00000 0.00891 0.00893 1.80774 A13 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 A14 1.77945 0.00009 0.00000 0.00658 0.00658 1.78604 A15 1.69475 0.00005 0.00000 0.00935 0.00936 1.70410 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 1.79880 0.00008 0.00000 0.00891 0.00893 1.80774 A20 1.77945 0.00009 0.00000 0.00658 0.00659 1.78603 A21 1.69475 0.00005 0.00000 0.00934 0.00936 1.70410 A22 2.06956 0.00002 0.00000 -0.00463 -0.00472 2.06483 A23 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A24 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 A25 1.79880 0.00008 0.00000 0.00892 0.00894 1.80774 A26 1.77945 0.00009 0.00000 0.00658 0.00658 1.78604 A27 1.69475 0.00005 0.00000 0.00935 0.00936 1.70410 A28 2.06956 0.00002 0.00000 -0.00464 -0.00473 2.06483 A29 2.06392 -0.00007 0.00000 -0.00423 -0.00437 2.05955 A30 1.97097 -0.00009 0.00000 -0.00653 -0.00663 1.96434 D1 -0.37091 -0.00024 0.00000 -0.02065 -0.02061 -0.39153 D2 -2.86294 0.00002 0.00000 0.00645 0.00642 -2.85652 D3 1.57732 -0.00007 0.00000 -0.00867 -0.00867 1.56865 D4 -3.10355 0.00001 0.00000 0.00376 0.00378 -3.09977 D5 0.68761 0.00027 0.00000 0.03086 0.03081 0.71842 D6 -1.15532 0.00019 0.00000 0.01574 0.01573 -1.13959 D7 0.37091 0.00024 0.00000 0.02066 0.02062 0.39152 D8 2.86293 -0.00002 0.00000 -0.00644 -0.00641 2.85652 D9 -1.57733 0.00007 0.00000 0.00868 0.00867 -1.56865 D10 3.10354 -0.00001 0.00000 -0.00376 -0.00378 3.09977 D11 -0.68762 -0.00027 0.00000 -0.03086 -0.03081 -0.71842 D12 1.15531 -0.00019 0.00000 -0.01574 -0.01572 1.13959 D13 0.94699 -0.00012 0.00000 -0.00343 -0.00345 0.94354 D14 3.10142 -0.00003 0.00000 -0.00217 -0.00217 3.09925 D15 -1.16904 -0.00008 0.00000 -0.00472 -0.00474 -1.17379 D16 3.10142 -0.00003 0.00000 -0.00217 -0.00217 3.09925 D17 -1.02732 0.00006 0.00000 -0.00091 -0.00090 -1.02822 D18 0.98539 0.00001 0.00000 -0.00346 -0.00347 0.98192 D19 -1.16905 -0.00008 0.00000 -0.00472 -0.00474 -1.17379 D20 0.98539 0.00001 0.00000 -0.00346 -0.00347 0.98192 D21 2.99811 -0.00005 0.00000 -0.00601 -0.00604 2.99207 D22 -0.94697 0.00012 0.00000 0.00342 0.00344 -0.94354 D23 -3.10141 0.00003 0.00000 0.00216 0.00216 -3.09925 D24 1.16906 0.00008 0.00000 0.00470 0.00473 1.17379 D25 -3.10141 0.00003 0.00000 0.00216 0.00216 -3.09925 D26 1.02734 -0.00006 0.00000 0.00090 0.00088 1.02823 D27 -0.98537 -0.00001 0.00000 0.00345 0.00345 -0.98192 D28 1.16906 0.00008 0.00000 0.00470 0.00473 1.17379 D29 -0.98537 -0.00001 0.00000 0.00344 0.00345 -0.98192 D30 -2.99809 0.00005 0.00000 0.00599 0.00602 -2.99206 D31 -1.57732 0.00007 0.00000 0.00867 0.00867 -1.56865 D32 0.37091 0.00024 0.00000 0.02065 0.02061 0.39153 D33 2.86294 -0.00002 0.00000 -0.00645 -0.00641 2.85652 D34 1.15531 -0.00019 0.00000 -0.01574 -0.01573 1.13959 D35 3.10355 -0.00001 0.00000 -0.00376 -0.00378 3.09977 D36 -0.68762 -0.00027 0.00000 -0.03086 -0.03081 -0.71842 D37 1.57731 -0.00007 0.00000 -0.00866 -0.00866 1.56865 D38 -0.37092 -0.00024 0.00000 -0.02065 -0.02061 -0.39153 D39 -2.86295 0.00002 0.00000 0.00645 0.00642 -2.85653 D40 -1.15532 0.00019 0.00000 0.01575 0.01573 -1.13959 D41 -3.10355 0.00001 0.00000 0.00377 0.00378 -3.09977 D42 0.68760 0.00027 0.00000 0.03087 0.03081 0.71842 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.005984 0.001200 NO Predicted change in Energy=-6.910874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430172 0.000000 0.272004 2 1 0 -1.814910 0.000000 1.292486 3 6 0 -0.954751 1.218278 -0.247017 4 1 0 -1.311255 2.145368 0.201580 5 1 0 -0.825339 1.298863 -1.324836 6 6 0 -0.954751 -1.218279 -0.247015 7 1 0 -1.311255 -2.145369 0.201584 8 1 0 -0.825341 -1.298867 -1.324835 9 6 0 1.430170 -0.000001 -0.272005 10 1 0 1.814906 0.000000 -1.292487 11 6 0 0.954749 -1.218279 0.247015 12 1 0 1.311252 -2.145369 -0.201584 13 1 0 0.825339 -1.298866 1.324835 14 6 0 0.954749 1.218277 0.247017 15 1 0 1.311254 2.145368 -0.201579 16 1 0 0.825338 1.298862 1.324837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406986 2.143396 0.000000 4 H 2.149815 2.458932 1.089876 0.000000 5 H 2.145406 3.084910 1.088548 1.811803 0.000000 6 C 1.406986 2.143396 2.436557 3.412104 2.741250 7 H 2.149815 2.458932 3.412104 4.290737 3.798527 8 H 2.145407 3.084910 2.741251 3.798527 2.597730 9 C 2.911615 3.602524 2.678185 3.513161 2.807637 10 H 3.602523 4.456193 3.201283 4.075258 2.942616 11 C 2.678186 3.201285 3.134815 4.055979 3.460555 12 H 3.513161 4.075260 4.055978 5.044850 4.205883 13 H 2.807639 2.942621 3.460557 4.205887 4.061243 14 C 2.678185 3.201284 1.972374 2.448742 2.376117 15 H 3.513161 4.075259 2.448742 2.653317 2.557989 16 H 2.807637 2.942617 2.376117 2.557989 3.121778 6 7 8 9 10 6 C 0.000000 7 H 1.089876 0.000000 8 H 1.088548 1.811803 0.000000 9 C 2.678185 3.513161 2.807639 0.000000 10 H 3.201284 4.075259 2.942620 1.090599 0.000000 11 C 1.972373 2.448741 2.376116 1.406986 2.143395 12 H 2.448741 2.653316 2.557986 2.149815 2.458932 13 H 2.376116 2.557986 3.121778 2.145406 3.084910 14 C 3.134815 4.055977 3.460557 1.406986 2.143395 15 H 4.055979 5.044850 4.205888 2.149815 2.458933 16 H 3.460554 4.205882 4.061243 2.145406 3.084910 11 12 13 14 15 11 C 0.000000 12 H 1.089876 0.000000 13 H 1.088548 1.811803 0.000000 14 C 2.436557 3.412104 2.741250 0.000000 15 H 3.412104 4.290737 3.798526 1.089876 0.000000 16 H 2.741249 3.798526 2.597728 1.088548 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 0.000000 -0.260982 2 1 0 1.824809 0.000000 -1.278471 3 6 0 0.952820 1.218278 0.254362 4 1 0 1.312769 2.145368 -0.191475 5 1 0 0.815111 1.298863 1.331153 6 6 0 0.952819 -1.218279 0.254361 7 1 0 1.312766 -2.145368 -0.191480 8 1 0 0.815112 -1.298866 1.331152 9 6 0 -1.432223 0.000001 0.260982 10 1 0 -1.824807 0.000002 1.278472 11 6 0 -0.952820 -1.218278 -0.254361 12 1 0 -1.312768 -2.145368 0.191479 13 1 0 -0.815113 -1.298865 -1.331152 14 6 0 -0.952819 1.218279 -0.254362 15 1 0 -1.312767 2.145369 0.191474 16 1 0 -0.815111 1.298863 -1.331153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161604 4.0601961 2.4561408 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 230.5380335007 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: "chair_ts_G) OP.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) = -234.556928717 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 -0.000200504 -0.000000099 0.000057092 2 1 0.000061479 0.000000023 -0.000036529 3 6 0.000205540 0.000174406 0.000015644 4 1 0.000007269 -0.000022878 -0.000029904 5 1 -0.000031802 0.000027314 0.000021315 6 6 0.000205682 -0.000174360 0.000015677 7 1 0.000007207 0.000022893 -0.000029965 8 1 -0.000031821 -0.000027302 0.000021341 9 6 0.000200577 -0.000000095 -0.000057113 10 1 -0.000061409 0.000000025 0.000036512 11 6 -0.000205784 -0.000174480 -0.000015630 12 1 -0.000007217 0.000022886 0.000029941 13 1 0.000031860 -0.000027297 -0.000021347 14 6 -0.000205640 0.000174532 -0.000015607 15 1 -0.000007279 -0.000022881 0.000029881 16 1 0.000031843 0.000027314 -0.000021308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205784 RMS 0.000091720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182013 RMS 0.000046342 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 D41 D4 D35 1 -0.56806 0.56805 -0.11013 -0.11013 -0.11012 D10 D38 D1 D32 D7 1 -0.11012 -0.10681 -0.10680 -0.10680 -0.10679 RFO step: Lambda0=3.104461133D-14 Lambda=-4.70597306D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149111 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 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R8 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R9 3.72725 -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 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R14 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R16 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 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 0.00160 0.00160 1.80934 A7 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A8 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A9 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A10 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A11 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 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 1.78604 0.00000 0.00000 0.00110 0.00110 1.78714 A15 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 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 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A21 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A22 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A23 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A24 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 A25 1.80774 -0.00001 0.00000 0.00160 0.00160 1.80934 A26 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A27 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A28 2.06483 0.00002 0.00000 -0.00106 -0.00106 2.06377 A29 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A30 1.96434 -0.00002 0.00000 -0.00132 -0.00133 1.96301 D1 -0.39153 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D2 -2.85652 0.00000 0.00000 0.00162 0.00162 -2.85490 D3 1.56865 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D4 -3.09977 0.00000 0.00000 0.00091 0.00092 -3.09885 D5 0.71842 0.00002 0.00000 0.00610 0.00610 0.72452 D6 -1.13959 0.00000 0.00000 0.00285 0.00285 -1.13674 D7 0.39152 0.00002 0.00000 0.00356 0.00356 0.39509 D8 2.85652 0.00000 0.00000 -0.00162 -0.00162 2.85490 D9 -1.56865 0.00002 0.00000 0.00163 0.00163 -1.56702 D10 3.09977 0.00000 0.00000 -0.00091 -0.00091 3.09885 D11 -0.71842 -0.00002 0.00000 -0.00610 -0.00609 -0.72452 D12 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D13 0.94354 -0.00003 0.00000 -0.00072 -0.00072 0.94282 D14 3.09925 -0.00001 0.00000 -0.00075 -0.00075 3.09851 D15 -1.17379 -0.00002 0.00000 -0.00122 -0.00122 -1.17501 D16 3.09925 -0.00001 0.00000 -0.00074 -0.00074 3.09851 D17 -1.02822 0.00001 0.00000 -0.00077 -0.00077 -1.02899 D18 0.98192 -0.00001 0.00000 -0.00125 -0.00125 0.98067 D19 -1.17379 -0.00002 0.00000 -0.00122 -0.00122 -1.17501 D20 0.98192 -0.00001 0.00000 -0.00125 -0.00125 0.98067 D21 2.99207 -0.00002 0.00000 -0.00173 -0.00173 2.99034 D22 -0.94354 0.00003 0.00000 0.00071 0.00072 -0.94282 D23 -3.09925 0.00001 0.00000 0.00074 0.00074 -3.09851 D24 1.17379 0.00002 0.00000 0.00122 0.00122 1.17501 D25 -3.09925 0.00001 0.00000 0.00074 0.00074 -3.09851 D26 1.02823 -0.00001 0.00000 0.00077 0.00077 1.02899 D27 -0.98192 0.00001 0.00000 0.00125 0.00125 -0.98067 D28 1.17379 0.00002 0.00000 0.00122 0.00122 1.17501 D29 -0.98192 0.00001 0.00000 0.00125 0.00125 -0.98067 D30 -2.99206 0.00002 0.00000 0.00172 0.00173 -2.99034 D31 -1.56865 0.00002 0.00000 0.00163 0.00163 -1.56702 D32 0.39153 0.00002 0.00000 0.00356 0.00356 0.39509 D33 2.85652 0.00000 0.00000 -0.00162 -0.00162 2.85490 D34 1.13959 0.00000 0.00000 -0.00285 -0.00285 1.13674 D35 3.09977 0.00000 0.00000 -0.00091 -0.00091 3.09885 D36 -0.71842 -0.00002 0.00000 -0.00610 -0.00610 -0.72452 D37 1.56865 -0.00002 0.00000 -0.00163 -0.00163 1.56702 D38 -0.39153 -0.00002 0.00000 -0.00356 -0.00356 -0.39509 D39 -2.85653 0.00000 0.00000 0.00162 0.00162 -2.85490 D40 -1.13959 0.00000 0.00000 0.00285 0.00285 -1.13674 D41 -3.09977 0.00000 0.00000 0.00092 0.00092 -3.09885 D42 0.71842 0.00002 0.00000 0.00610 0.00610 0.72452 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005288 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-2.352943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429630 -0.000001 0.271454 2 1 0 -1.813739 -0.000001 1.292112 3 6 0 -0.951953 1.218557 -0.246493 4 1 0 -1.309748 2.145253 0.201978 5 1 0 -0.824616 1.300055 -1.324555 6 6 0 -0.951953 -1.218558 -0.246493 7 1 0 -1.309749 -2.145254 0.201978 8 1 0 -0.824616 -1.300056 -1.324555 9 6 0 1.429627 -0.000001 -0.271454 10 1 0 1.813736 -0.000001 -1.292112 11 6 0 0.951951 -1.218559 0.246493 12 1 0 1.309747 -2.145255 -0.201978 13 1 0 0.824614 -1.300056 1.324555 14 6 0 0.951951 1.218557 0.246493 15 1 0 1.309747 2.145253 -0.201978 16 1 0 0.824614 1.300054 1.324555 --------------------------------------------------------------------- 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 2.742598 7 H 2.149724 2.458559 3.412385 4.290508 3.799449 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073154 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198006 1.966695 2.444593 2.372978 15 H 3.511472 4.073154 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 3.412385 4.290508 3.799448 1.089913 0.000000 16 H 2.742597 3.799448 2.600110 1.088611 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 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 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 -1.311341 -2.145254 0.191361 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 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 230.6364913233 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: "chair_ts_G) OP.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=0.57D-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 -0.000018281 -0.000000005 0.000036550 2 1 0.000003526 -0.000000001 -0.000010659 3 6 0.000001791 0.000029186 -0.000018002 4 1 0.000002138 -0.000006660 -0.000000756 5 1 -0.000002556 -0.000000528 0.000006944 6 6 0.000001785 -0.000029178 -0.000018007 7 1 0.000002140 0.000006659 -0.000000754 8 1 -0.000002553 0.000000527 0.000006951 9 6 0.000018296 -0.000000005 -0.000036559 10 1 -0.000003521 -0.000000001 0.000010650 11 6 -0.000001796 -0.000029207 0.000018024 12 1 -0.000002140 0.000006657 0.000000749 13 1 0.000002554 0.000000526 -0.000006954 14 6 -0.000001800 0.000029217 0.000018013 15 1 -0.000002139 -0.000006660 0.000000752 16 1 0.000002556 -0.000000527 -0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036559 RMS 0.000013488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026066 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 0.37501 0.37917 Eigenvalues --- 0.37940 0.38157 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 D41 D4 D35 1 0.56813 -0.56812 0.10999 0.10999 0.10998 D10 D38 D1 D32 D7 1 0.10998 0.10664 0.10663 0.10663 0.10663 RFO step: Lambda0=1.214306433D-16 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 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 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 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 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 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 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 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D8 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D11 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 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 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D15 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D18 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D20 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D21 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D25 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D26 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D27 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D28 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17500 D29 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D30 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D39 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D42 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 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=-4.628571D-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) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -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) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -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) 118.2454 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9632 -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) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7587 -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) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -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) 102.3953 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7587 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9632 -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) 22.6368 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5738 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5118 -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) 177.5313 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3233 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.957 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3337 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5313 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.957 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1884 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3338 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5738 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5118 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5738 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5512 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.5118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429630 -0.000001 0.271454 2 1 0 -1.813739 -0.000001 1.292112 3 6 0 -0.951953 1.218557 -0.246493 4 1 0 -1.309748 2.145253 0.201978 5 1 0 -0.824616 1.300055 -1.324555 6 6 0 -0.951953 -1.218558 -0.246493 7 1 0 -1.309749 -2.145254 0.201978 8 1 0 -0.824616 -1.300056 -1.324555 9 6 0 1.429627 -0.000001 -0.271454 10 1 0 1.813736 -0.000001 -1.292112 11 6 0 0.951951 -1.218559 0.246493 12 1 0 1.309747 -2.145255 -0.201978 13 1 0 0.824614 -1.300056 1.324555 14 6 0 0.951951 1.218557 0.246493 15 1 0 1.309747 2.145253 -0.201978 16 1 0 0.824614 1.300054 1.324555 --------------------------------------------------------------------- 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 2.742598 7 H 2.149724 2.458559 3.412385 4.290508 3.799449 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073154 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198006 1.966695 2.444593 2.372978 15 H 3.511472 4.073154 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 3.412385 4.290508 3.799448 1.089913 0.000000 16 H 2.742597 3.799448 2.600110 1.088611 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 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 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 -1.311341 -2.145254 0.191361 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 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 -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 8 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 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 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 16 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055242 -0.000547 -0.040094 0.002177 2 H -0.007270 0.005616 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000204 -0.000122 0.002177 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004802 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.359541 0.375414 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.577452 -0.041733 0.002177 -0.000048 -0.009421 -0.000788 8 H -0.041733 0.575646 -0.007680 0.001523 -0.023464 -0.002095 9 C 0.002177 -0.007680 4.832003 0.377864 0.552735 -0.028106 10 H -0.000048 0.001523 0.377864 0.616896 -0.053261 -0.007270 11 C -0.009421 -0.023464 0.552735 -0.053261 5.092119 0.359541 12 H -0.000788 -0.002095 -0.028106 -0.007270 0.359541 0.577452 13 H -0.002095 0.002416 -0.033073 0.005616 0.375414 -0.041733 14 C 0.000565 -0.000150 0.552735 -0.053261 -0.047645 0.005481 15 H -0.000002 -0.000044 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.000044 0.000066 -0.033073 0.005616 -0.008042 -0.000122 13 14 15 16 1 C -0.007680 -0.040094 0.002177 -0.007680 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.000150 0.148981 -0.009421 -0.023464 4 H -0.000044 -0.009421 -0.000788 -0.002095 5 H 0.000066 -0.023464 -0.002095 0.002416 6 C -0.023464 -0.021664 0.000565 -0.000150 7 H -0.002095 0.000565 -0.000002 -0.000044 8 H 0.002416 -0.000150 -0.000044 0.000066 9 C -0.033073 0.552735 -0.028106 -0.033073 10 H 0.005616 -0.053261 -0.007270 0.005616 11 C 0.375414 -0.047645 0.005481 -0.008042 12 H -0.041733 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092119 0.359541 0.375414 15 H -0.000122 0.359541 0.577452 -0.041733 16 H 0.004802 0.375414 -0.041733 0.575646 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 0.144616 8 H 0.150918 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.144616 16 H 0.150918 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 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= 2.306364913233D+02 E-N=-1.003407737160D+03 KE= 2.321954822927D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C6H10|XO213|25-Nov- 2015|0||# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geo m=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1. 4296295545,-0.0000006027,0.2714542726|H,-1.8137385311,-0.0000006658,1. 2921119632|C,-0.9519529463,1.2185570558,-0.2464930259|H,-1.3097484935, 2.1452531858,0.2019784009|H,-0.82461553,1.3000545457,-1.3245548811|C,- 0.9519533965,-1.2185582969,-0.2464933626|H,-1.3097493004,-2.1452544241 ,0.2019777812|H,-0.8246160048,-1.3000555091,-1.3245552523|C,1.42962749 05,-0.0000010333,-0.2714543778|H,1.8137363779,-0.0000009715,-1.2921120 759|C,0.9519510079,-1.2185586215,0.2464930419|H,1.3097465879,-2.145254 8159,-0.2019782011|H,0.8246135778,-1.3000559381,1.3245549249|C,0.95195 14119,1.218556592,0.2464933242|H,1.3097472841,2.1452527669,-0.20197774 05|H,0.8246140193,1.3000537327,1.3245552085||Version=EM64W-G09RevD.01| State=1-A|HF=-234.556931|RMSD=5.657e-009|RMSF=1.349e-005|Dipole=0.0000 004,0.,0.|Quadrupole=-3.2149896,1.9217772,1.2932124,0.0000011,-1.20702 2,0.0000003|PG=C01 [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 25 21:21:00 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: "chair_ts_G) OP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4296295545,-0.0000006027,0.2714542726 H,0,-1.8137385311,-0.0000006658,1.2921119632 C,0,-0.9519529463,1.2185570558,-0.2464930259 H,0,-1.3097484935,2.1452531858,0.2019784009 H,0,-0.82461553,1.3000545457,-1.3245548811 C,0,-0.9519533965,-1.2185582969,-0.2464933626 H,0,-1.3097493004,-2.1452544241,0.2019777812 H,0,-0.8246160048,-1.3000555091,-1.3245552523 C,0,1.4296274905,-0.0000010333,-0.2714543778 H,0,1.8137363779,-0.0000009715,-1.2921120759 C,0,0.9519510079,-1.2185586215,0.2464930419 H,0,1.3097465879,-2.1452548159,-0.2019782011 H,0,0.8246135778,-1.3000559381,1.3245549249 C,0,0.9519514119,1.218556592,0.2464933242 H,0,1.3097472841,2.1452527669,-0.2019777405 H,0,0.8246140193,1.3000537327,1.3245552085 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) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 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) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 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) 118.2454 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9632 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) 102.3953 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7587 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) 103.6673 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2454 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9632 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) 102.3953 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7587 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2454 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9632 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) 22.6368 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.5738 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7839 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.5512 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -41.5118 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) 177.5313 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -67.3233 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5313 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -58.957 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.1884 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3233 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.1884 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 171.3337 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0196 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5313 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3233 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.5313 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 58.957 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.1884 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 67.3233 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.1884 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -171.3338 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7839 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6368 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.5738 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5118 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7839 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.6368 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.5738 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1305 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.5512 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.5118 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 -1.429630 -0.000001 0.271454 2 1 0 -1.813739 -0.000001 1.292112 3 6 0 -0.951953 1.218557 -0.246493 4 1 0 -1.309748 2.145253 0.201978 5 1 0 -0.824616 1.300055 -1.324555 6 6 0 -0.951953 -1.218558 -0.246493 7 1 0 -1.309749 -2.145254 0.201978 8 1 0 -0.824616 -1.300056 -1.324555 9 6 0 1.429627 -0.000001 -0.271454 10 1 0 1.813736 -0.000001 -1.292112 11 6 0 0.951951 -1.218559 0.246493 12 1 0 1.309747 -2.145255 -0.201978 13 1 0 0.824614 -1.300056 1.324555 14 6 0 0.951951 1.218557 0.246493 15 1 0 1.309747 2.145253 -0.201978 16 1 0 0.824614 1.300054 1.324555 --------------------------------------------------------------------- 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 2.742598 7 H 2.149724 2.458559 3.412385 4.290508 3.799449 8 H 2.145561 3.084713 2.742598 3.799449 2.600110 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600578 4.453851 3.198006 4.073154 2.941445 11 C 2.675338 3.198006 3.131680 4.053702 3.459450 12 H 3.511472 4.073154 4.053702 5.043153 4.205453 13 H 2.807272 2.941445 3.459450 4.205453 4.061812 14 C 2.675338 3.198006 1.966695 2.444593 2.372978 15 H 3.511472 4.073154 2.444593 2.650460 2.555395 16 H 2.807272 2.941445 2.372978 2.555395 3.120536 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811082 0.000000 9 C 2.675338 3.511472 2.807272 0.000000 10 H 3.198006 4.073154 2.941445 1.090542 0.000000 11 C 1.966695 2.444593 2.372978 1.407596 2.143563 12 H 2.444593 2.650460 2.555395 2.149724 2.458559 13 H 2.372978 2.555395 3.120536 2.145561 3.084713 14 C 3.131680 4.053702 3.459450 1.407596 2.143563 15 H 4.053702 5.043153 4.205453 2.149724 2.458559 16 H 3.459450 4.205453 4.061812 2.145561 3.084713 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811082 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 3.412385 4.290508 3.799448 1.089913 0.000000 16 H 2.742597 3.799448 2.600110 1.088611 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 1.311341 -2.145254 -0.191361 8 1 0 0.813858 -1.300055 1.331192 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 -1.311341 -2.145254 0.191361 13 1 0 -0.813858 -1.300055 -1.331192 14 6 0 -0.949924 1.218558 -0.254197 15 1 0 -1.311341 2.145254 0.191361 16 1 0 -0.813858 1.300055 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153651 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 230.6364913233 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: "chair_ts_G) OP.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=0.14D-08 -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= 1.07D-14 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 -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 8 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 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 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 16 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 7 8 9 10 11 12 1 C -0.028106 -0.033073 -0.055242 -0.000547 -0.040094 0.002177 2 H -0.007270 0.005616 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005481 -0.008042 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000204 -0.000122 0.002177 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004802 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.359541 0.375414 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.577452 -0.041733 0.002177 -0.000048 -0.009421 -0.000788 8 H -0.041733 0.575646 -0.007680 0.001523 -0.023464 -0.002095 9 C 0.002177 -0.007680 4.832003 0.377864 0.552735 -0.028106 10 H -0.000048 0.001523 0.377864 0.616896 -0.053261 -0.007270 11 C -0.009421 -0.023464 0.552735 -0.053261 5.092119 0.359541 12 H -0.000788 -0.002095 -0.028106 -0.007270 0.359541 0.577452 13 H -0.002095 0.002416 -0.033073 0.005616 0.375414 -0.041733 14 C 0.000565 -0.000150 0.552735 -0.053261 -0.047645 0.005481 15 H -0.000002 -0.000044 -0.028106 -0.007270 0.005481 -0.000204 16 H -0.000044 0.000066 -0.033073 0.005616 -0.008042 -0.000122 13 14 15 16 1 C -0.007680 -0.040094 0.002177 -0.007680 2 H 0.001523 -0.001121 -0.000048 0.001523 3 C -0.000150 0.148981 -0.009421 -0.023464 4 H -0.000044 -0.009421 -0.000788 -0.002095 5 H 0.000066 -0.023464 -0.002095 0.002416 6 C -0.023464 -0.021664 0.000565 -0.000150 7 H -0.002095 0.000565 -0.000002 -0.000044 8 H 0.002416 -0.000150 -0.000044 0.000066 9 C -0.033073 0.552735 -0.028106 -0.033073 10 H 0.005616 -0.053261 -0.007270 0.005616 11 C 0.375414 -0.047645 0.005481 -0.008042 12 H -0.041733 0.005481 -0.000204 -0.000122 13 H 0.575646 -0.008042 -0.000122 0.004802 14 C -0.008042 5.092119 0.359541 0.375414 15 H -0.000122 0.359541 0.577452 -0.041733 16 H 0.004802 0.375414 -0.041733 0.575646 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 0.144616 8 H 0.150918 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.144616 16 H 0.150918 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 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 -0.001811 8 H -0.029337 9 C -0.199982 10 H 0.009314 11 C 0.126482 12 H -0.001811 13 H -0.029337 14 C 0.126482 15 H -0.001811 16 H -0.029337 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= 2.306364913233D+02 E-N=-1.003407737282D+03 KE= 2.321954823225D+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 -0.0007 0.0002 0.0009 4.1604 11.2722 Low frequencies --- 13.4258 195.9237 262.6112 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116233 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 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.04 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 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 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.04 13 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 14 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.04 16 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -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 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.27 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 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 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 13 1 -0.16 0.27 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 16 1 -0.16 -0.27 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 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 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.02 0.16 8 1 -0.20 0.25 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 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 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 13 1 -0.20 -0.25 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.02 -0.16 16 1 -0.20 0.25 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.2766 829.0620 884.0821 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5334 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 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 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 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 13 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 15 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 16 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.8977 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 -0.19 -0.19 0.16 -0.25 0.15 -0.27 -0.19 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 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 0.19 -0.19 -0.16 0.25 0.15 0.27 -0.19 -0.07 -0.18 13 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 14 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.19 -0.19 0.16 0.25 -0.15 0.27 -0.19 0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1001.5306 1036.5878 1053.6395 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 -0.26 -0.16 0.08 -0.33 -0.30 0.12 -0.38 -0.24 0.05 8 1 0.24 0.23 0.03 -0.07 0.04 0.02 -0.19 0.01 -0.02 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 -0.26 0.16 0.08 -0.33 0.30 0.12 0.38 -0.24 -0.05 13 1 0.24 -0.23 0.03 -0.07 -0.04 0.02 0.19 0.01 0.02 14 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 15 1 0.26 0.16 -0.08 -0.33 -0.30 0.12 0.38 0.24 -0.05 16 1 -0.24 -0.23 -0.03 -0.07 0.04 0.02 0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1055.9718 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 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.08 0.04 -0.01 8 1 0.40 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 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 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.08 0.04 0.01 13 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 14 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 15 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.08 -0.04 0.01 16 1 0.40 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 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 0.18 -0.06 0.15 -0.09 -0.07 0.03 -0.13 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 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 0.18 0.06 0.15 0.09 -0.07 -0.03 0.13 -0.08 -0.03 13 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.18 -0.06 0.15 -0.09 -0.07 0.03 0.13 0.08 -0.03 16 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 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 -0.05 0.02 -0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 8 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 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 -0.05 -0.02 -0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 13 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 14 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 0.05 -0.02 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 16 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.9624 1549.9102 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 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 8 1 -0.10 0.26 0.01 0.09 -0.32 -0.05 -0.09 0.32 0.05 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 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 13 1 -0.10 -0.26 0.01 0.09 0.32 -0.05 0.09 0.32 -0.05 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.03 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.26 -0.01 0.09 -0.32 -0.05 0.09 -0.32 -0.05 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 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 8 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 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 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 13 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 14 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 16 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3128.1295 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 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 0.05 0.01 -0.28 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 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 13 1 -0.05 0.01 0.29 0.05 -0.02 -0.35 -0.05 0.01 0.28 14 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3142.6824 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 -0.01 0.04 0.02 -0.03 0.08 0.04 -0.12 0.30 0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.23 -0.05 -0.03 0.34 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 -0.01 -0.04 0.02 0.03 0.08 -0.04 0.12 0.30 -0.14 13 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 0.05 -0.03 -0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 -0.12 0.30 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 -0.05 -0.03 0.34 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 0.11 -0.30 -0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 8 1 0.05 0.03 -0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 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 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 13 1 -0.05 0.03 0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.30 0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 ------------------- - 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 733.78782 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 -0.000018255 -0.000000006 0.000036551 2 1 0.000003529 -0.000000001 -0.000010669 3 6 0.000001773 0.000029176 -0.000017986 4 1 0.000002142 -0.000006666 -0.000000762 5 1 -0.000002553 -0.000000527 0.000006939 6 6 0.000001767 -0.000029168 -0.000017991 7 1 0.000002143 0.000006666 -0.000000760 8 1 -0.000002550 0.000000527 0.000006946 9 6 0.000018326 -0.000000005 -0.000036562 10 1 -0.000003517 -0.000000001 0.000010642 11 6 -0.000001819 -0.000029238 0.000018024 12 1 -0.000002139 0.000006661 0.000000749 13 1 0.000002556 0.000000529 -0.000006950 14 6 -0.000001823 0.000029248 0.000018014 15 1 -0.000002139 -0.000006664 0.000000753 16 1 0.000002558 -0.000000530 -0.000006939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036562 RMS 0.000013489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026092 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 R3 R2 R11 1 -0.56569 0.56569 0.11366 -0.11366 0.11366 R12 D41 D35 D4 D10 1 -0.11366 0.10804 0.10804 0.10804 0.10804 Angle between quadratic step and forces= 64.16 degrees. 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 0.00005 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 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 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 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 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 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 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 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 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 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D8 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D11 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 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 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D16 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D18 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D21 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D25 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09850 D26 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D27 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D28 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D29 -0.98067 0.00000 0.00000 0.00000 0.00000 -0.98067 D30 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00008 0.00008 -0.72444 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D39 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D42 0.72452 0.00000 0.00000 -0.00008 -0.00008 0.72444 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=-5.056327D-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) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -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) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -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) 118.2454 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9632 -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) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7587 -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) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -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) 102.3953 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7587 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9632 -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) 22.6368 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.5738 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7839 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.5512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -41.5118 -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) 177.5313 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3233 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5313 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.957 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3233 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3337 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0196 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5313 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.957 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.1884 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3338 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7839 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5738 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5118 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6368 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5738 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5512 -DE/DX = 0.0 ! ! 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 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 21:24:05 2015.