Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5316. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Chair and Boat TS\lx-chair-ts-f r-step2-freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # freq=modredundant hf/3-21g geom=connectivity int=ultrafine ------------------------------------------------------------ 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97722 1.20637 0.25664 C -1.41241 -0.00002 -0.27758 H -1.80414 -0.00009 -1.27959 H -1.30074 2.12579 -0.1992 H -0.82321 1.27881 1.31732 C -0.9772 -1.20635 0.25674 H -1.30067 -2.12584 -0.19898 H -0.82303 -1.27865 1.3174 C 0.9772 -1.20635 -0.25674 C 1.41241 -0.00003 0.27758 H 1.80413 -0.00009 1.2796 H 1.30066 -2.12584 0.19898 H 0.82304 -1.27865 -1.31741 C 0.97723 1.20637 -0.25664 H 1.30074 2.12579 0.1992 H 0.82322 1.27881 -1.31732 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3893 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(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3893 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(2,1,4) 119.0059 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8899 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8469 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.8142 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 100.5562 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 96.4384 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1793 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.5289 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.1777 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0087 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8904 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 101.8441 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5517 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4359 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.844 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 100.5514 calculate D2E/DX2 analytically ! ! A18 A(6,9,13) 96.4362 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 119.0088 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 118.8903 calculate D2E/DX2 analytically ! ! A21 A(12,9,13) 113.8165 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 118.1778 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.5289 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 118.1792 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5559 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4386 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0061 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 177.7445 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 164.4845 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -35.8218 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -91.2385 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) 68.4552 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) -54.9422 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -177.8354 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 66.42 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,10) -177.8354 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 59.2715 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -56.4732 calculate D2E/DX2 analytically ! ! D13 D(5,1,14,10) 66.42 calculate D2E/DX2 analytically ! ! D14 D(5,1,14,15) -56.4731 calculate D2E/DX2 analytically ! ! D15 D(5,1,14,16) -172.2177 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7437 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.8118 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) -68.4606 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -18.0497 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,8) -164.4942 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,9) 91.2334 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) 54.9552 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,12) 177.8487 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,13) -66.406 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 177.8487 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -59.2578 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,13) 56.4875 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -66.406 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,12) 56.4874 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,13) 172.2327 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,11) 91.2328 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) -68.4609 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,11) -18.0499 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,14) -177.7436 calculate D2E/DX2 analytically ! ! D35 D(13,9,10,11) -164.4945 calculate D2E/DX2 analytically ! ! D36 D(13,9,10,14) 35.8118 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) 68.4555 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) 177.7444 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -35.8216 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,1) -91.2379 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,15) 18.051 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,16) 164.485 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 H 2.121163 1.075861 0.000000 4 H 1.076003 2.130188 2.437214 0.000000 5 H 1.074251 2.127506 3.056428 1.801454 0.000000 6 C 2.412717 1.389286 2.121131 3.378711 2.706391 7 H 3.378731 2.130199 2.437214 4.251628 3.757497 8 H 2.706348 2.127490 3.056413 3.757457 2.557460 9 C 3.147148 2.676920 3.199553 4.036765 3.448939 10 C 2.676973 2.878858 3.573651 3.479600 2.777499 11 H 3.199674 3.573644 4.423691 4.043071 2.922317 12 H 4.036792 3.479504 4.042866 5.000218 4.165712 13 H 3.448748 2.777293 2.922022 4.165455 4.023993 14 C 2.020724 2.676975 3.199683 2.457188 2.392525 15 H 2.457183 3.479597 4.043075 2.631813 2.545339 16 H 2.392528 2.777504 2.922332 2.545348 3.106780 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 2.020732 2.457127 2.392490 0.000000 10 C 2.676918 3.479506 2.777286 1.389286 0.000000 11 H 3.199546 4.042863 2.922007 2.121131 1.075861 12 H 2.457121 2.631586 2.545321 1.076000 2.130200 13 H 2.392495 2.545332 3.106731 1.074245 2.127489 14 C 3.147149 4.036795 3.448747 2.412716 1.389304 15 H 4.036764 5.000219 4.165452 3.378710 2.130189 16 H 3.448940 4.165715 4.023992 2.706388 2.127506 11 12 13 14 15 11 H 0.000000 12 H 2.437216 0.000000 13 H 3.056413 1.801470 0.000000 14 C 2.121162 3.378731 2.706344 0.000000 15 H 2.437216 4.251629 3.757454 1.076002 0.000000 16 H 3.056428 3.757494 2.557454 1.074251 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977222 1.206371 0.256638 2 6 0 -1.412412 -0.000024 -0.277578 3 1 0 -1.804141 -0.000088 -1.279589 4 1 0 -1.300741 2.125790 -0.199198 5 1 0 -0.823211 1.278812 1.317321 6 6 0 -0.977203 -1.206346 0.256741 7 1 0 -1.300665 -2.125838 -0.198983 8 1 0 -0.823034 -1.278648 1.317404 9 6 0 0.977201 -1.206348 -0.256742 10 6 0 1.412411 -0.000028 0.277580 11 1 0 1.804130 -0.000092 1.279595 12 1 0 1.300655 -2.125842 0.198983 13 1 0 0.823038 -1.278647 -1.317406 14 6 0 0.977227 1.206368 -0.256639 15 1 0 1.300743 2.125787 0.199197 16 1 0 0.823220 1.278807 -1.317323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895955 4.0334925 2.4711760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7454021969 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619322326 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-12 7.31D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-12 3.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.74D-14 7.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372911 0.438471 -0.042395 0.387630 0.397061 -0.112722 2 C 0.438471 5.303585 0.407693 -0.044487 -0.049698 0.438493 3 H -0.042395 0.407693 0.468773 -0.002380 0.002274 -0.042400 4 H 0.387630 -0.044487 -0.002380 0.471790 -0.024087 0.003382 5 H 0.397061 -0.049698 0.002274 -0.024087 0.474377 0.000558 6 C -0.112722 0.438493 -0.042400 0.003382 0.000558 5.372958 7 H 0.003382 -0.044484 -0.002379 -0.000062 -0.000042 0.387631 8 H 0.000559 -0.049699 0.002274 -0.000042 0.001850 0.397064 9 C -0.018448 -0.055777 0.000218 0.000187 0.000460 0.093313 10 C -0.055771 -0.052703 0.000010 0.001084 -0.006375 -0.055778 11 H 0.000219 0.000010 0.000004 -0.000016 0.000397 0.000218 12 H 0.000187 0.001084 -0.000016 0.000000 -0.000011 -0.010549 13 H 0.000460 -0.006378 0.000397 -0.000011 -0.000005 -0.020979 14 C 0.093363 -0.055771 0.000219 -0.010548 -0.020978 -0.018448 15 H -0.010548 0.001084 -0.000016 -0.000291 -0.000563 0.000187 16 H -0.020978 -0.006375 0.000397 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018448 -0.055771 0.000219 0.000187 2 C -0.044484 -0.049699 -0.055777 -0.052703 0.000010 0.001084 3 H -0.002379 0.002274 0.000218 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 0.000187 0.001084 -0.000016 0.000000 5 H -0.000042 0.001850 0.000460 -0.006375 0.000397 -0.000011 6 C 0.387631 0.397064 0.093313 -0.055778 0.000218 -0.010549 7 H 0.471775 -0.024084 -0.010549 0.001084 -0.000016 -0.000292 8 H -0.024084 0.474369 -0.020980 -0.006378 0.000397 -0.000563 9 C -0.010549 -0.020980 5.372957 0.438493 -0.042400 0.387631 10 C 0.001084 -0.006378 0.438493 5.303586 0.407693 -0.044484 11 H -0.000016 0.000397 -0.042400 0.407693 0.468773 -0.002379 12 H -0.000292 -0.000563 0.387631 -0.044484 -0.002379 0.471775 13 H -0.000563 0.000958 0.397064 -0.049699 0.002274 -0.024084 14 C 0.000187 0.000460 -0.112723 0.438472 -0.042395 0.003382 15 H 0.000000 -0.000011 0.003382 -0.044487 -0.002380 -0.000062 16 H -0.000011 -0.000005 0.000558 -0.049698 0.002274 -0.000042 13 14 15 16 1 C 0.000460 0.093363 -0.010548 -0.020978 2 C -0.006378 -0.055771 0.001084 -0.006375 3 H 0.000397 0.000219 -0.000016 0.000397 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020978 -0.000563 0.000957 6 C -0.020979 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C 0.397064 -0.112723 0.003382 0.000558 10 C -0.049699 0.438472 -0.044487 -0.049698 11 H 0.002274 -0.042395 -0.002380 0.002274 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474368 0.000558 -0.000042 0.001851 14 C 0.000558 5.372910 0.387630 0.397061 15 H -0.000042 0.387630 0.471789 -0.024087 16 H 0.001851 0.397061 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433381 2 C -0.225049 3 H 0.207328 4 H 0.218413 5 H 0.223824 6 C -0.433388 7 H 0.218423 8 H 0.223830 9 C -0.433387 10 C -0.225049 11 H 0.207327 12 H 0.218423 13 H 0.223830 14 C -0.433381 15 H 0.218414 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017721 6 C 0.008865 9 C 0.008865 10 C -0.017722 14 C 0.008857 APT charges: 1 1 C 0.084239 2 C -0.212415 3 H 0.027392 4 H 0.017984 5 H -0.009717 6 C 0.084220 7 H 0.018005 8 H -0.009708 9 C 0.084221 10 C -0.212417 11 H 0.027392 12 H 0.018005 13 H -0.009708 14 C 0.084239 15 H 0.017984 16 H -0.009716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 2 C -0.185023 6 C 0.092517 9 C 0.092518 10 C -0.185025 14 C 0.092508 Electronic spatial extent (au): = 569.9643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6954 YYYY= -308.3044 ZZZZ= -86.4892 XXXY= 0.0001 XXXZ= 13.2317 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317454021969D+02 E-N=-1.001830806693D+03 KE= 2.312257360931D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 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 --- -817.8860 -0.0004 -0.0004 0.0003 2.1443 5.6886 Low frequencies --- 8.2734 209.6330 395.8892 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397057 2.5533972 0.4529758 Diagonal vibrational hyperpolarizability: -0.0002600 0.0073296 -0.0001222 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 -- -817.8860 209.6330 395.8892 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8312 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9668 Depolar (P) -- 0.2296 0.4030 0.3829 Depolar (U) -- 0.3735 0.5745 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1648 421.9375 496.9474 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2348 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9407 574.7056 876.1779 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5315 Raman Activ -- 0.0000 36.1806 0.0000 Depolar (P) -- 0.7487 0.7495 0.7233 Depolar (U) -- 0.8563 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6067 905.2722 909.6225 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0004 30.1262 0.0000 Raman Activ -- 9.7567 0.0000 0.7362 Depolar (P) -- 0.7227 0.4518 0.7500 Depolar (U) -- 0.8390 0.6224 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0854 1087.1314 1097.1582 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5093 0.0000 38.4056 Raman Activ -- 0.0000 36.3214 0.0000 Depolar (P) -- 0.3889 0.1277 0.7498 Depolar (U) -- 0.5600 0.2266 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 4 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 12 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3637 1135.2421 1137.1402 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3474 2.7744 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0816 Depolar (U) -- 0.8571 0.8571 0.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8654 1221.8337 1247.2797 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9702 12.5482 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 10 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 11 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0293 1367.9129 1391.3986 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2127 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7481 0.5292 0.2107 Depolar (U) -- 0.8559 0.6921 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9850 1414.2529 1575.2768 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1234 0.0007 0.0000 Depolar (P) -- 0.7500 0.7500 0.2521 Depolar (U) -- 0.8571 0.8571 0.4026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 12 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9834 1677.7037 1679.4363 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4857 Raman Activ -- 18.3052 0.0000 0.0000 Depolar (P) -- 0.7500 0.2646 0.7479 Depolar (U) -- 0.8571 0.4185 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7079 1731.9566 3299.1156 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9716 Raman Activ -- 18.7657 3.3485 0.0425 Depolar (P) -- 0.7471 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6198 3303.9065 3305.9886 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0163 0.0019 42.1591 Raman Activ -- 48.6105 148.5688 0.0056 Depolar (P) -- 0.7500 0.2704 0.4085 Depolar (U) -- 0.8571 0.4258 0.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 4 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 12 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7662 3319.3608 3372.4040 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6176 0.0000 6.2176 Raman Activ -- 0.0000 320.6355 0.0029 Depolar (P) -- 0.6269 0.1409 0.6017 Depolar (U) -- 0.7707 0.2470 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0245 3378.4046 3382.9179 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0014 43.3156 Raman Activ -- 124.7285 93.3454 0.0028 Depolar (P) -- 0.6440 0.7500 0.7495 Depolar (U) -- 0.7835 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 4 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 12 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.22445 447.43883 730.31674 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03349 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.1 (Joules/Mol) 95.76866 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.60 603.08 607.07 715.00 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.57 4772.08 4775.81 4852.13 4860.22 4860.76 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818652D-57 -57.086901 -131.447447 Total V=0 0.129398D+14 13.111927 30.191329 Vib (Bot) 0.218279D-69 -69.660987 -160.400351 Vib (Bot) 1 0.947587D+00 -0.023381 -0.053837 Vib (Bot) 2 0.451568D+00 -0.345277 -0.795029 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869478 Vib (Bot) 4 0.415533D+00 -0.381394 -0.878193 Vib (Bot) 5 0.331620D+00 -0.479359 -1.103765 Vib (Bot) 6 0.303511D+00 -0.517826 -1.192339 Vib (Bot) 7 0.266553D+00 -0.574217 -1.322183 Vib (V=0) 0.345017D+01 0.537841 1.238425 Vib (V=0) 1 0.157141D+01 0.196290 0.451974 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041383 0.095289 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128318D+06 5.108289 11.762270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037907 -0.000047386 -0.000010368 2 6 -0.000023717 -0.000002872 -0.000016814 3 1 0.000005004 0.000002088 -0.000000517 4 1 -0.000016634 -0.000014973 0.000004302 5 1 0.000008674 -0.000026140 -0.000007659 6 6 0.000030017 0.000050821 -0.000011152 7 1 -0.000021142 0.000015747 0.000005209 8 1 0.000004377 0.000022752 -0.000003865 9 6 -0.000030181 0.000050744 0.000011161 10 6 0.000023718 -0.000002355 0.000016978 11 1 -0.000004793 0.000001947 0.000000402 12 1 0.000021460 0.000015671 -0.000005230 13 1 -0.000004637 0.000022593 0.000003830 14 6 -0.000038435 -0.000048016 0.000009932 15 1 0.000017108 -0.000014562 -0.000004060 16 1 -0.000008725 -0.000026058 0.000007851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050821 RMS 0.000021353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071178 RMS 0.000020496 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R4 R9 R14 R1 R6 1 -0.55170 0.55168 0.14749 0.14749 -0.14748 R10 D34 D16 D38 D2 1 -0.14748 0.11264 0.11264 0.11262 0.11262 Angle between quadratic step and forces= 65.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037545 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 3.81861 -0.00003 0.00000 -0.00067 -0.00067 3.81795 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62537 -0.00007 0.00000 -0.00006 -0.00006 2.62531 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81863 -0.00001 0.00000 -0.00045 -0.00045 3.81818 R10 2.62537 -0.00007 0.00000 -0.00006 -0.00006 2.62531 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A2 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A3 1.77756 0.00001 0.00000 0.00008 0.00008 1.77764 A4 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A5 1.75504 0.00001 0.00000 0.00025 0.00025 1.75529 A6 1.68317 -0.00001 0.00000 0.00001 0.00001 1.68318 A7 2.06262 0.00001 0.00000 0.00021 0.00021 2.06282 A8 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07708 A11 2.07503 0.00001 0.00000 -0.00027 -0.00027 2.07476 A12 1.77752 0.00001 0.00000 0.00009 0.00009 1.77760 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98652 A14 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68312 -0.00001 0.00000 0.00001 0.00001 1.68314 A16 1.77751 0.00001 0.00000 0.00009 0.00009 1.77760 A17 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A18 1.68313 -0.00001 0.00000 0.00001 0.00001 1.68314 A19 2.07710 -0.00003 0.00000 -0.00001 -0.00001 2.07708 A20 2.07503 0.00001 0.00000 -0.00027 -0.00027 2.07476 A21 1.98647 0.00001 0.00000 0.00004 0.00004 1.98652 A22 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A23 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A24 2.06262 0.00001 0.00000 0.00021 0.00021 2.06282 A25 1.77756 0.00001 0.00000 0.00008 0.00008 1.77764 A26 1.75503 0.00001 0.00000 0.00025 0.00025 1.75529 A27 1.68317 -0.00002 0.00000 0.00001 0.00001 1.68318 A28 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.31505 0.00001 0.00000 0.00054 0.00054 0.31559 D2 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D3 2.87080 0.00000 0.00000 0.00022 0.00022 2.87101 D4 -0.62521 0.00000 0.00000 0.00016 0.00016 -0.62505 D5 -1.59241 0.00000 0.00000 0.00018 0.00018 -1.59223 D6 1.19477 -0.00001 0.00000 0.00012 0.00012 1.19489 D7 -0.95892 -0.00003 0.00000 -0.00058 -0.00058 -0.95950 D8 -3.10381 -0.00001 0.00000 -0.00072 -0.00072 -3.10453 D9 1.15925 -0.00002 0.00000 -0.00085 -0.00085 1.15839 D10 -3.10381 -0.00001 0.00000 -0.00072 -0.00072 -3.10453 D11 1.03448 0.00001 0.00000 -0.00086 -0.00086 1.03362 D12 -0.98564 -0.00001 0.00000 -0.00100 -0.00100 -0.98664 D13 1.15925 -0.00002 0.00000 -0.00086 -0.00086 1.15839 D14 -0.98564 -0.00001 0.00000 -0.00100 -0.00100 -0.98664 D15 -3.00577 -0.00002 0.00000 -0.00113 -0.00113 -3.00690 D16 -3.10221 -0.00001 0.00000 -0.00045 -0.00045 -3.10266 D17 0.62503 0.00001 0.00000 -0.00002 -0.00002 0.62501 D18 -1.19486 0.00001 0.00000 0.00000 0.00000 -1.19486 D19 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D20 -2.87096 0.00000 0.00000 -0.00009 -0.00009 -2.87106 D21 1.59232 0.00001 0.00000 -0.00007 -0.00007 1.59226 D22 0.95915 0.00003 0.00000 0.00035 0.00035 0.95950 D23 3.10404 0.00001 0.00000 0.00049 0.00049 3.10454 D24 -1.15900 0.00002 0.00000 0.00061 0.00061 -1.15839 D25 3.10405 0.00001 0.00000 0.00049 0.00049 3.10454 D26 -1.03424 -0.00001 0.00000 0.00063 0.00063 -1.03361 D27 0.98589 0.00000 0.00000 0.00075 0.00075 0.98664 D28 -1.15900 0.00002 0.00000 0.00061 0.00061 -1.15839 D29 0.98589 0.00000 0.00000 0.00075 0.00075 0.98664 D30 3.00603 0.00002 0.00000 0.00087 0.00087 3.00690 D31 1.59231 0.00001 0.00000 -0.00006 -0.00006 1.59226 D32 -1.19487 0.00001 0.00000 0.00001 0.00001 -1.19486 D33 -0.31503 -0.00001 0.00000 -0.00051 -0.00051 -0.31554 D34 -3.10221 -0.00001 0.00000 -0.00045 -0.00045 -3.10266 D35 -2.87097 0.00000 0.00000 -0.00009 -0.00009 -2.87106 D36 0.62503 0.00001 0.00000 -0.00002 -0.00002 0.62501 D37 1.19477 -0.00001 0.00000 0.00011 0.00011 1.19489 D38 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D39 -0.62520 0.00000 0.00000 0.00015 0.00015 -0.62505 D40 -1.59240 -0.00001 0.00000 0.00017 0.00017 -1.59223 D41 0.31505 0.00001 0.00000 0.00054 0.00054 0.31559 D42 2.87080 0.00000 0.00000 0.00021 0.00021 2.87101 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.527623D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.076 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0059 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8899 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8469 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8142 -DE/DX = 0.0 ! ! A5 A(4,1,14) 100.5562 -DE/DX = 0.0 ! ! A6 A(5,1,14) 96.4384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1793 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.5289 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.0087 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(2,6,9) 101.8441 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5517 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4359 -DE/DX = 0.0 ! ! A16 A(6,9,10) 101.844 -DE/DX = 0.0 ! ! A17 A(6,9,12) 100.5514 -DE/DX = 0.0 ! ! A18 A(6,9,13) 96.4362 -DE/DX = 0.0 ! ! A19 A(10,9,12) 119.0088 -DE/DX = 0.0 ! ! A20 A(10,9,13) 118.8903 -DE/DX = 0.0 ! ! A21 A(12,9,13) 113.8165 -DE/DX = 0.0 ! ! A22 A(9,10,11) 118.1778 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.5289 -DE/DX = 0.0 ! ! A24 A(11,10,14) 118.1792 -DE/DX = 0.0 ! ! A25 A(1,14,10) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5559 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4386 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0061 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8898 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 18.0508 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 177.7445 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 164.4845 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -35.8218 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -91.2385 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) 68.4552 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) -54.9422 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -177.8354 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 66.42 -DE/DX = 0.0 ! ! D10 D(4,1,14,10) -177.8354 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 59.2715 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -56.4732 -DE/DX = 0.0 ! ! D13 D(5,1,14,10) 66.42 -DE/DX = 0.0 ! ! D14 D(5,1,14,15) -56.4731 -DE/DX = 0.0 ! ! D15 D(5,1,14,16) -172.2177 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7437 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.8118 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) -68.4606 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -18.0497 -DE/DX = 0.0 ! ! D20 D(3,2,6,8) -164.4942 -DE/DX = 0.0 ! ! D21 D(3,2,6,9) 91.2334 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) 54.9552 -DE/DX = 0.0 ! ! D23 D(2,6,9,12) 177.8487 -DE/DX = 0.0 ! ! D24 D(2,6,9,13) -66.406 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 177.8487 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -59.2578 -DE/DX = 0.0 ! ! D27 D(7,6,9,13) 56.4875 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -66.406 -DE/DX = 0.0 ! ! D29 D(8,6,9,12) 56.4874 -DE/DX = 0.0 ! ! D30 D(8,6,9,13) 172.2327 -DE/DX = 0.0 ! ! D31 D(6,9,10,11) 91.2328 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) -68.4609 -DE/DX = 0.0 ! ! D33 D(12,9,10,11) -18.0499 -DE/DX = 0.0 ! ! D34 D(12,9,10,14) -177.7436 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -164.4945 -DE/DX = 0.0 ! ! D36 D(13,9,10,14) 35.8118 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) 68.4555 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) 177.7444 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -35.8216 -DE/DX = 0.0 ! ! D40 D(11,10,14,1) -91.2379 -DE/DX = 0.0 ! ! D41 D(11,10,14,15) 18.051 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:45:56 2013.