Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_ c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity integral=grid=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 1.71558 -0.60726 -0.16283 H 1.78389 -0.67189 -1.23436 C 1.59566 -1.79159 0.55206 H 1.52364 -1.78828 1.62362 C 1.75312 0.65499 0.41455 H 1.84702 1.54037 -0.18292 H 1.57135 -2.7428 0.05782 H 1.68897 0.78052 1.47924 C -0.52589 -0.21597 0.47053 H -0.69981 -0.11144 1.52686 C -0.34431 0.94158 -0.27459 H -0.16711 0.89836 -1.33297 C -0.49771 -1.49956 -0.0583 H -0.64388 -2.36257 0.56099 H -0.37534 1.91107 0.18234 H -0.32817 -1.66473 -1.10588 Add virtual bond connecting atoms C11 and C5 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and H6 Dist= 4.30D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H14 and H7 Dist= 4.35D+00. The following ModRedundant input section has been read: B 3 13 F B 5 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,14) 2.3112 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2263 frozen, calculate D2E/DX2 analyt! ! R11 R(6,11) 2.2735 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.3033 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 79.9869 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 107.241 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 102.2741 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 86.0963 calculate D2E/DX2 analytically ! ! A11 A(7,3,13) 88.1838 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 87.87 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 103.6236 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 124.3054 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 81.3603 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 98.3037 calculate D2E/DX2 analytically ! ! A22 A(5,11,15) 90.6728 calculate D2E/DX2 analytically ! ! A23 A(6,11,9) 108.9027 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 83.7596 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 76.8539 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 117.4591 calculate D2E/DX2 analytically ! ! A29 A(3,13,9) 92.0835 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 95.7385 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(9,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(7,14,13) 82.8525 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -81.6296 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -84.0249 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,13) 98.3704 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,14) 95.9751 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) 75.3522 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,11) -104.6478 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -53.5776 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,16) 67.9866 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,9) 66.337 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.0988 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -175.9372 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,16) -54.373 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,9) 56.6038 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,12) -63.8035 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) 178.3083 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -64.9411 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,12) 174.6515 calculate D2E/DX2 analytically ! ! D26 D(8,5,11,15) 56.7634 calculate D2E/DX2 analytically ! ! D27 D(13,7,14,3) -60.3021 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 85.4746 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 85.841 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,5) -94.5254 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,6) -94.159 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -82.0193 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 97.9807 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,13,14,7) -112.2186 calculate D2E/DX2 analytically ! ! D43 D(16,13,14,7) 67.7814 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 1.715581 -0.607264 -0.162830 2 1 0 1.783887 -0.671886 -1.234356 3 6 0 1.595659 -1.791588 0.552057 4 1 0 1.523635 -1.788283 1.623617 5 6 0 1.753124 0.654994 0.414546 6 1 0 1.847024 1.540368 -0.182918 7 1 0 1.571352 -2.742801 0.057819 8 1 0 1.688968 0.780522 1.479237 9 6 0 -0.525887 -0.215965 0.470525 10 1 0 -0.699813 -0.111443 1.526856 11 6 0 -0.344312 0.941577 -0.274588 12 1 0 -0.167107 0.898363 -1.332969 13 6 0 -0.497708 -1.499561 -0.058299 14 1 0 -0.643884 -2.362567 0.560992 15 1 0 -0.375337 1.911073 0.182341 16 1 0 -0.328166 -1.664727 -1.105876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.150126 3.079300 1.073983 0.000000 5 C 1.388549 2.116704 2.455497 2.735712 0.000000 6 H 2.151745 2.450220 3.421302 3.801062 1.072226 7 H 2.151745 2.450220 1.072226 1.834422 3.421302 8 H 2.150126 3.079300 2.735712 2.578166 1.073983 9 C 2.361871 2.906810 2.643897 2.828842 2.440409 10 H 2.989148 3.755949 3.007043 2.786553 2.800279 11 C 2.579643 2.837896 3.452104 3.813732 2.226269 12 H 2.679674 2.506349 3.727801 4.337981 2.607743 13 C 2.388675 2.697005 2.200000 2.645380 3.151497 14 H 3.028544 3.460600 2.311200 2.481353 3.856523 15 H 3.291367 3.652527 4.210844 4.400978 2.482338 16 H 2.486858 2.337308 2.542820 3.300692 3.467644 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 1.834422 3.801062 0.000000 9 C 3.023640 3.309629 2.629842 0.000000 10 H 3.483990 3.773633 2.550322 1.075644 0.000000 11 C 2.273523 4.165922 2.689993 1.388549 2.116704 12 H 2.406556 4.267858 3.371558 2.150126 3.079300 13 C 3.841154 2.416639 3.513452 1.388549 2.116704 14 H 4.689448 2.303266 4.020495 2.151745 2.450220 15 H 2.282481 5.046152 2.687273 2.151745 2.450220 16 H 3.981951 2.474793 4.090339 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455497 2.735712 0.000000 14 H 3.421302 3.801062 1.072226 0.000000 15 H 1.072226 1.834422 3.421302 4.298778 0.000000 16 H 2.735712 2.578166 1.073983 1.834422 3.801062 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 0.560452 0.911153 -0.447318 2 1 0 0.524183 0.877746 -1.521831 3 6 0 1.678880 0.379453 0.180759 4 1 0 1.769814 0.385186 1.250871 5 6 0 -0.514237 1.483142 0.220470 6 1 0 -1.355871 1.880380 -0.311997 7 1 0 2.483563 -0.051821 -0.381518 8 1 0 -0.532864 1.544012 1.292565 9 6 0 -0.593561 -0.945438 0.446974 10 1 0 -0.636427 -0.993977 1.520667 11 6 0 -1.667047 -0.369853 -0.219656 12 1 0 -1.679236 -0.294176 -1.290900 13 6 0 0.531623 -1.462485 -0.181271 14 1 0 1.335029 -1.897317 0.380091 15 1 0 -2.514127 0.015526 0.312891 16 1 0 0.629273 -1.441392 -1.250598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7259904 4.0413191 2.5895060 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 233.7683282754 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= 8.81D-03 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=4724710. 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) = -231.531758646 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0010 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=4700697. 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= 3.82D+01 4.68D+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= 4.00D+00 4.28D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 4.31D-01 2.22D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-02 4.75D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.28D-04 5.46D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.55D-05 1.07D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.82D-07 3.32D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.88D-08 3.20D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-10 4.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D-13 8.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 2.49D+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=4701065. 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= 7.73D-02 1.32D-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= 5.07D-03 2.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-05 1.89D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-07 9.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-09 9.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-11 6.40D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-14 3.62D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 69.59 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 -- -11.17994 -11.17799 -11.16254 -11.15989 -11.15606 Alpha occ. eigenvalues -- -11.15225 -1.10954 -1.02284 -0.95496 -0.87171 Alpha occ. eigenvalues -- -0.76501 -0.76049 -0.65023 -0.63803 -0.61377 Alpha occ. eigenvalues -- -0.58524 -0.54622 -0.51477 -0.51374 -0.49649 Alpha occ. eigenvalues -- -0.49358 -0.28457 -0.25900 Alpha virt. eigenvalues -- 0.12460 0.20788 0.26101 0.26525 0.27471 Alpha virt. eigenvalues -- 0.30032 0.32026 0.33739 0.36506 0.37850 Alpha virt. eigenvalues -- 0.38136 0.38252 0.43767 0.52598 0.55125 Alpha virt. eigenvalues -- 0.57295 0.61952 0.87708 0.88071 0.92301 Alpha virt. eigenvalues -- 0.94453 0.96623 1.01430 1.03825 1.06545 Alpha virt. eigenvalues -- 1.06936 1.08812 1.10165 1.15336 1.18882 Alpha virt. eigenvalues -- 1.22537 1.29343 1.30026 1.32759 1.35188 Alpha virt. eigenvalues -- 1.35398 1.38426 1.41290 1.42117 1.42785 Alpha virt. eigenvalues -- 1.47832 1.56068 1.58616 1.65845 1.75815 Alpha virt. eigenvalues -- 1.82231 1.85002 2.09768 2.20946 2.32744 Alpha virt. eigenvalues -- 2.63414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456382 0.405762 0.467790 -0.050675 0.490311 -0.046745 2 H 0.405762 0.449449 -0.039737 0.001834 -0.037649 -0.001315 3 C 0.467790 -0.039737 5.337339 0.395741 -0.092198 0.002422 4 H -0.050675 0.001834 0.395741 0.455507 0.001751 0.000008 5 C 0.490311 -0.037649 -0.092198 0.001751 5.396095 0.396415 6 H -0.046745 -0.001315 0.002422 0.000008 0.396415 0.457776 7 H -0.046692 -0.001249 0.392230 -0.020298 0.002428 -0.000045 8 H -0.052607 0.001870 0.001435 0.001456 0.399559 -0.020168 9 C -0.185952 0.000623 -0.062156 0.000251 -0.101815 -0.001294 10 H 0.000901 0.000027 0.000884 0.000459 0.000831 0.000055 11 C -0.067332 0.000557 -0.009326 0.000194 0.027127 -0.011012 12 H -0.000983 0.000819 0.000248 0.000004 -0.008234 -0.000548 13 C -0.107600 -0.000448 0.033619 -0.006402 -0.031014 0.000271 14 H -0.000800 0.000103 -0.009348 -0.000360 0.000222 -0.000001 15 H 0.000934 0.000037 -0.000007 0.000001 -0.005909 -0.001796 16 H -0.004147 0.000478 -0.011855 0.000446 0.000875 -0.000012 7 8 9 10 11 12 1 C -0.046692 -0.052607 -0.185952 0.000901 -0.067332 -0.000983 2 H -0.001249 0.001870 0.000623 0.000027 0.000557 0.000819 3 C 0.392230 0.001435 -0.062156 0.000884 -0.009326 0.000248 4 H -0.020298 0.001456 0.000251 0.000459 0.000194 0.000004 5 C 0.002428 0.399559 -0.101815 0.000831 0.027127 -0.008234 6 H -0.000045 -0.020168 -0.001294 0.000055 -0.011012 -0.000548 7 H 0.451670 0.000013 0.000955 0.000016 0.000012 -0.000001 8 H 0.000013 0.465085 -0.000881 0.000361 -0.006187 0.000345 9 C 0.000955 -0.000881 5.432552 0.406107 0.478454 -0.051054 10 H 0.000016 0.000361 0.406107 0.447943 -0.038830 0.001824 11 C 0.000012 -0.006187 0.478454 -0.038830 5.340696 0.395596 12 H -0.000001 0.000345 -0.051054 0.001824 0.395596 0.459116 13 C -0.008724 0.000710 0.478790 -0.037359 -0.094974 0.001966 14 H -0.001817 -0.000002 -0.045060 -0.001412 0.002433 0.000010 15 H 0.000000 0.000044 -0.045274 -0.001353 0.391168 -0.020586 16 H -0.000043 -0.000002 -0.052692 0.001856 0.001831 0.001381 13 14 15 16 1 C -0.107600 -0.000800 0.000934 -0.004147 2 H -0.000448 0.000103 0.000037 0.000478 3 C 0.033619 -0.009348 -0.000007 -0.011855 4 H -0.006402 -0.000360 0.000001 0.000446 5 C -0.031014 0.000222 -0.005909 0.000875 6 H 0.000271 -0.000001 -0.001796 -0.000012 7 H -0.008724 -0.001817 0.000000 -0.000043 8 H 0.000710 -0.000002 0.000044 -0.000002 9 C 0.478790 -0.045060 -0.045274 -0.052692 10 H -0.037359 -0.001412 -0.001353 0.001856 11 C -0.094974 0.002433 0.391168 0.001831 12 H 0.001966 0.000010 -0.020586 0.001381 13 C 5.424045 0.394779 0.002406 0.400577 14 H 0.394779 0.452195 -0.000043 -0.020021 15 H 0.002406 -0.000043 0.447875 0.000014 16 H 0.400577 -0.020021 0.000014 0.469102 Mulliken charges: 1 1 C -0.258547 2 H 0.218837 3 C -0.407082 4 H 0.220082 5 C -0.438797 6 H 0.225989 7 H 0.231544 8 H 0.208969 9 C -0.251553 10 H 0.217688 11 C -0.410409 12 H 0.220098 13 C -0.450642 14 H 0.229123 15 H 0.232488 16 H 0.212212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039710 3 C 0.044545 5 C -0.003839 9 C -0.033865 11 C 0.042177 13 C -0.009308 APT charges: 1 1 C -0.188738 2 H 0.033482 3 C 0.077631 4 H 0.022151 5 C -0.083659 6 H 0.077579 7 H 0.051746 8 H 0.018874 9 C -0.241003 10 H 0.030746 11 C 0.097344 12 H 0.019840 13 C -0.061790 14 H 0.074027 15 H 0.051869 16 H 0.019900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155256 3 C 0.151528 5 C 0.012795 9 C -0.210257 11 C 0.169053 13 C 0.032137 Electronic spatial extent (au): = 555.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0079 Z= 0.0119 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7315 YY= -46.3644 ZZ= -35.6628 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8547 YY= -6.7782 ZZ= 3.9234 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4034 YYY= -0.0895 ZZZ= 0.0908 XYY= 0.1378 XXY= -0.0201 XXZ= 0.2893 XZZ= 0.1094 YZZ= 0.0593 YYZ= 0.9164 XYZ= 0.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.0496 YYYY= -350.8770 ZZZZ= -91.9150 XXXY= -20.9383 XXXZ= -1.3053 YYYX= -18.5914 YYYZ= 0.3514 ZZZX= 1.3155 ZZZY= 1.3106 XXYY= -116.2965 XXZZ= -72.5302 YYZZ= -67.3442 XXYZ= 0.2512 YYXZ= 2.1774 ZZXY= -2.2210 N-N= 2.337683282754D+02 E-N=-1.005757994116D+03 KE= 2.312955485317D+02 Exact polarizability: 84.405 -2.333 70.793 4.953 7.660 53.574 Approx polarizability: 83.754 -6.830 65.238 4.379 6.534 50.886 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 --- -838.0039 -195.1666 -133.0108 0.0004 0.0006 0.0007 Low frequencies --- 147.3409 232.1265 261.9661 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.6078714 10.1398661 1.2737621 Diagonal vibrational hyperpolarizability: -23.6367191 -39.2883985 -1.8920458 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 -- -837.9985 207.4914 259.7922 Red. masses -- 7.0087 3.2831 2.5141 Frc consts -- 2.8998 0.0833 0.1000 IR Inten -- 117.8845 0.1837 7.7660 Raman Activ -- 1.9810 243.6790 16.0262 Depolar (P) -- 0.2627 0.2417 0.2458 Depolar (U) -- 0.4160 0.3893 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.10 0.00 -0.01 -0.09 0.08 0.05 -0.03 0.02 2 1 -0.12 0.04 0.00 -0.21 -0.36 0.10 0.17 -0.13 0.02 3 6 -0.10 -0.33 0.00 0.16 0.19 -0.01 0.00 0.02 0.18 4 1 0.01 -0.11 -0.01 0.30 0.31 -0.02 -0.17 0.01 0.20 5 6 0.24 0.25 0.02 0.11 0.11 0.11 0.01 0.07 -0.15 6 1 -0.14 -0.38 0.11 -0.01 -0.13 0.11 0.04 -0.07 -0.31 7 1 0.10 0.13 -0.06 0.03 0.03 -0.09 0.08 0.01 0.31 8 1 0.15 0.08 0.03 0.18 0.21 0.10 -0.09 0.24 -0.17 9 6 -0.13 0.10 -0.01 -0.03 0.07 -0.07 0.05 0.00 -0.01 10 1 -0.09 0.06 -0.01 0.06 0.34 -0.06 0.25 0.03 0.00 11 6 -0.10 -0.33 -0.02 -0.14 -0.17 -0.10 -0.07 -0.06 0.15 12 1 0.01 -0.08 -0.01 -0.14 -0.23 -0.11 -0.27 -0.11 0.15 13 6 0.24 0.26 0.02 -0.10 -0.13 -0.01 -0.03 0.00 -0.19 14 1 -0.13 -0.36 0.04 -0.02 0.14 0.09 0.04 -0.03 -0.32 15 1 0.08 0.09 -0.03 -0.08 -0.05 -0.09 0.05 -0.01 0.31 16 1 0.09 0.00 0.00 -0.05 -0.20 -0.01 -0.14 0.13 -0.19 4 5 6 A A A Frequencies -- 413.1452 435.4051 512.6862 Red. masses -- 3.7640 1.8914 1.8756 Frc consts -- 0.3785 0.2113 0.2905 IR Inten -- 0.2065 4.3359 4.7774 Raman Activ -- 29.9343 3.4607 6.2932 Depolar (P) -- 0.6035 0.4288 0.7081 Depolar (U) -- 0.7528 0.6003 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 0.02 0.03 0.12 0.06 -0.01 -0.02 0.17 2 1 -0.30 -0.23 0.03 0.13 0.35 0.04 -0.04 -0.09 0.17 3 6 -0.17 -0.02 0.02 -0.02 -0.07 -0.02 0.12 -0.06 -0.06 4 1 -0.15 0.07 0.02 0.00 -0.32 -0.02 0.48 -0.15 -0.09 5 6 -0.01 0.27 0.02 -0.07 0.00 0.01 -0.11 0.06 -0.06 6 1 -0.04 0.21 0.02 0.00 0.04 -0.07 0.04 -0.04 -0.39 7 1 -0.23 -0.12 0.02 -0.05 -0.01 -0.12 -0.07 -0.02 -0.38 8 1 0.10 0.45 0.02 -0.23 -0.10 0.01 -0.40 0.31 -0.08 9 6 0.11 -0.09 -0.04 0.08 0.12 0.07 -0.03 -0.05 -0.01 10 1 0.12 -0.06 -0.04 0.25 0.47 0.09 -0.08 -0.15 -0.02 11 6 0.18 0.07 -0.01 0.05 -0.08 -0.05 0.00 0.03 0.01 12 1 0.18 0.14 -0.01 0.11 -0.36 -0.07 0.00 0.09 0.02 13 6 0.05 -0.24 -0.02 -0.08 -0.08 -0.03 0.03 0.04 0.01 14 1 0.03 -0.21 0.03 0.02 -0.02 -0.12 -0.01 -0.01 0.02 15 1 0.23 0.12 0.02 0.04 0.05 -0.17 -0.01 -0.03 0.03 16 1 0.09 -0.26 -0.01 -0.28 -0.16 -0.05 0.07 0.06 0.01 7 8 9 A A A Frequencies -- 527.8358 639.2401 839.3900 Red. masses -- 1.8592 2.4723 1.3644 Frc consts -- 0.3052 0.5952 0.5664 IR Inten -- 6.6176 0.1483 79.1157 Raman Activ -- 4.3852 36.0363 0.1320 Depolar (P) -- 0.7010 0.3956 0.5790 Depolar (U) -- 0.8242 0.5669 0.7334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.09 0.19 -0.04 0.03 0.09 -0.01 2 1 -0.06 -0.14 0.00 0.29 0.55 -0.06 -0.10 -0.19 0.00 3 6 0.02 0.04 0.00 0.04 0.07 -0.03 0.02 0.00 0.01 4 1 0.04 0.12 0.00 -0.02 -0.07 -0.03 0.11 0.21 0.01 5 6 0.03 0.04 0.00 0.05 0.11 -0.04 -0.03 -0.05 -0.01 6 1 0.00 -0.02 0.01 0.07 0.20 -0.02 -0.27 -0.48 0.03 7 1 0.00 -0.01 0.02 0.07 0.12 -0.04 -0.02 -0.10 0.03 8 1 0.09 0.10 -0.01 0.00 -0.02 -0.03 0.03 0.09 -0.02 9 6 -0.04 -0.06 0.16 -0.08 -0.15 0.02 0.04 0.12 0.00 10 1 -0.13 -0.25 0.15 -0.27 -0.50 0.00 -0.13 -0.21 -0.02 11 6 0.11 -0.05 -0.04 -0.06 -0.09 0.03 0.01 0.00 0.01 12 1 0.47 -0.09 -0.05 -0.02 0.03 0.04 0.12 0.27 0.03 13 6 -0.10 0.09 -0.05 -0.04 -0.13 0.05 -0.02 -0.06 -0.01 14 1 0.04 -0.05 -0.37 -0.07 -0.18 0.05 -0.27 -0.52 -0.02 15 1 -0.08 -0.03 -0.36 -0.09 -0.16 0.05 -0.08 -0.20 0.02 16 1 -0.36 0.34 -0.07 0.01 -0.03 0.06 0.02 0.06 0.00 10 11 12 A A A Frequencies -- 862.2910 894.4344 952.7524 Red. masses -- 1.1744 1.0881 1.5499 Frc consts -- 0.5145 0.5129 0.8289 IR Inten -- 12.9069 1.2432 5.0448 Raman Activ -- 0.5433 8.1804 34.5703 Depolar (P) -- 0.3098 0.1566 0.1089 Depolar (U) -- 0.4730 0.2708 0.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.03 0.06 0.00 -0.07 -0.14 0.00 2 1 0.01 0.08 0.01 -0.05 -0.10 0.01 0.11 0.17 -0.02 3 6 0.03 0.04 0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 4 1 0.06 0.09 0.01 0.26 0.46 -0.01 0.07 0.06 0.00 5 6 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.06 -0.02 6 1 -0.08 -0.23 -0.03 0.07 0.22 0.05 0.16 0.44 0.02 7 1 0.19 0.43 -0.04 -0.27 -0.48 0.00 0.05 0.14 -0.04 8 1 -0.13 -0.22 -0.01 -0.07 -0.25 0.01 -0.28 -0.57 0.01 9 6 -0.06 -0.04 0.01 -0.01 -0.04 -0.01 0.06 0.12 0.01 10 1 0.01 0.11 0.02 0.04 0.04 -0.01 -0.09 -0.21 0.00 11 6 0.03 0.04 0.00 0.01 -0.02 -0.01 -0.02 -0.02 0.00 12 1 -0.04 -0.09 0.00 -0.18 -0.30 -0.02 0.03 0.13 0.01 13 6 0.02 -0.03 -0.01 0.00 0.02 0.01 0.02 -0.03 0.00 14 1 -0.11 -0.35 -0.08 -0.06 -0.15 -0.04 -0.10 -0.29 -0.04 15 1 0.29 0.59 0.03 0.15 0.19 0.06 -0.11 -0.23 0.01 16 1 -0.08 -0.08 -0.02 0.07 0.23 0.02 0.07 0.13 0.00 13 14 15 A A A Frequencies -- 992.3193 1034.0168 1038.8489 Red. masses -- 1.1146 1.1597 1.2463 Frc consts -- 0.6466 0.7305 0.7925 IR Inten -- 36.7450 4.8570 58.0421 Raman Activ -- 1.8533 14.5686 75.0217 Depolar (P) -- 0.6909 0.2845 0.2144 Depolar (U) -- 0.8172 0.4430 0.3530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.03 0.03 2 1 0.09 -0.03 0.00 -0.19 0.10 0.01 0.12 -0.06 0.03 3 6 0.00 -0.02 0.03 -0.01 -0.01 -0.05 -0.08 -0.01 0.04 4 1 0.21 0.28 0.01 -0.20 0.33 -0.03 0.34 0.23 0.00 5 6 0.01 0.04 -0.03 0.02 -0.04 0.05 0.01 -0.09 -0.03 6 1 -0.17 -0.16 0.08 0.31 0.11 -0.29 0.25 0.39 -0.01 7 1 -0.06 -0.07 -0.02 0.15 -0.03 0.21 -0.09 0.37 -0.25 8 1 -0.15 -0.42 -0.01 -0.27 0.19 0.03 0.32 0.26 -0.05 9 6 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.11 0.06 0.00 0.20 -0.06 0.01 0.05 0.18 0.01 11 6 0.01 0.00 0.03 -0.03 0.00 0.05 -0.03 -0.01 -0.01 12 1 0.25 0.35 0.06 0.30 -0.09 0.04 0.07 0.21 0.00 13 6 -0.01 0.01 -0.04 0.00 0.01 -0.05 0.03 -0.01 0.00 14 1 0.08 0.34 0.09 -0.22 -0.08 0.20 0.02 -0.18 -0.11 15 1 -0.06 -0.06 -0.04 -0.16 0.10 -0.25 -0.09 -0.10 -0.03 16 1 -0.16 -0.47 -0.06 0.20 -0.21 -0.04 -0.18 -0.12 -0.02 16 17 18 A A A Frequencies -- 1048.1551 1057.1810 1092.1043 Red. masses -- 1.1319 1.3979 1.7254 Frc consts -- 0.7327 0.9205 1.2125 IR Inten -- 1.1827 64.1388 2.2684 Raman Activ -- 0.4577 58.2583 40.0699 Depolar (P) -- 0.1107 0.2243 0.1376 Depolar (U) -- 0.1994 0.3664 0.2420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.04 2 1 0.16 -0.09 -0.01 -0.03 -0.09 -0.01 0.00 0.03 0.05 3 6 0.00 0.02 0.04 0.07 0.02 0.00 -0.12 0.01 0.00 4 1 0.19 -0.27 0.03 -0.10 -0.11 0.02 0.11 0.13 -0.03 5 6 -0.03 0.01 -0.04 -0.05 0.03 0.01 0.12 -0.02 0.00 6 1 -0.18 0.05 0.23 -0.03 0.23 0.12 0.13 -0.28 -0.22 7 1 -0.12 0.06 -0.18 0.12 -0.05 0.11 -0.10 0.36 -0.23 8 1 0.30 -0.06 -0.03 0.08 0.01 0.01 -0.13 -0.08 -0.01 9 6 -0.01 0.01 0.00 -0.02 -0.05 -0.04 0.00 0.02 -0.04 10 1 0.20 -0.14 0.00 0.06 0.16 -0.03 -0.10 -0.19 -0.06 11 6 -0.01 0.02 0.05 0.09 0.00 0.00 0.13 0.01 0.01 12 1 0.23 -0.33 0.02 -0.16 -0.16 -0.01 -0.21 -0.34 0.00 13 6 -0.02 0.01 -0.05 -0.03 0.12 0.01 -0.12 0.03 0.00 14 1 -0.23 0.00 0.26 -0.39 -0.38 0.11 -0.17 0.24 0.23 15 1 -0.14 0.14 -0.25 0.03 -0.37 0.16 0.11 -0.35 0.22 16 1 0.40 -0.01 -0.01 -0.25 -0.46 -0.01 0.12 0.04 0.03 19 20 21 A A A Frequencies -- 1105.7476 1124.0530 1150.5796 Red. masses -- 1.4028 1.2239 1.4544 Frc consts -- 1.0105 0.9111 1.1344 IR Inten -- 0.7644 39.4394 11.7714 Raman Activ -- 33.2459 2.3507 1.5889 Depolar (P) -- 0.5225 0.3673 0.7490 Depolar (U) -- 0.6864 0.5373 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.03 -0.06 -0.02 -0.02 -0.04 0.02 2 1 -0.07 -0.10 -0.01 0.24 0.50 -0.06 0.12 0.21 0.01 3 6 0.02 -0.09 0.00 0.03 -0.04 0.00 -0.05 0.10 0.00 4 1 0.05 0.30 -0.01 0.10 0.26 -0.01 -0.02 -0.22 -0.01 5 6 -0.03 0.06 0.01 -0.04 0.01 0.01 0.10 0.00 0.00 6 1 -0.17 -0.07 0.11 -0.12 -0.08 0.06 0.04 -0.34 -0.17 7 1 0.31 0.33 0.10 0.08 -0.03 0.07 -0.36 -0.29 -0.15 8 1 -0.03 -0.07 0.02 0.11 0.22 0.00 -0.13 -0.07 0.00 9 6 -0.03 -0.04 0.02 -0.02 -0.03 -0.03 -0.02 -0.06 0.00 10 1 0.07 0.17 0.03 0.19 0.38 -0.01 0.19 0.32 0.03 11 6 -0.02 0.12 0.00 0.05 -0.03 0.01 -0.04 0.07 0.01 12 1 -0.13 -0.42 -0.04 0.10 0.25 0.03 0.06 -0.04 0.00 13 6 0.05 -0.05 0.00 -0.06 0.00 0.01 0.07 0.01 0.02 14 1 0.18 -0.01 -0.15 -0.13 0.00 0.10 -0.01 -0.33 -0.13 15 1 -0.34 -0.38 -0.15 0.09 -0.10 0.10 -0.28 -0.25 -0.15 16 1 0.04 0.16 0.00 0.24 0.36 0.05 -0.07 0.03 0.00 22 23 24 A A A Frequencies -- 1204.7745 1346.6384 1374.7837 Red. masses -- 1.1687 1.8200 2.1691 Frc consts -- 0.9995 1.9446 2.4154 IR Inten -- 2.9401 0.2366 2.8115 Raman Activ -- 10.5927 0.3841 9.8667 Depolar (P) -- 0.7109 0.3401 0.0837 Depolar (U) -- 0.8310 0.5076 0.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 0.11 -0.05 -0.01 0.01 -0.01 0.25 2 1 -0.26 -0.45 0.03 0.46 -0.24 -0.01 0.08 0.08 0.26 3 6 -0.01 0.01 -0.02 -0.08 -0.02 -0.05 -0.03 0.01 -0.14 4 1 -0.14 -0.25 -0.01 -0.12 0.13 -0.06 -0.54 0.29 -0.10 5 6 0.02 0.01 -0.02 -0.03 0.07 0.06 0.01 -0.01 -0.14 6 1 0.09 0.13 -0.03 -0.14 -0.12 0.07 -0.14 0.01 0.15 7 1 0.07 0.17 -0.03 0.00 0.20 -0.09 0.08 -0.11 0.13 8 1 -0.13 -0.28 -0.01 -0.16 0.06 0.07 0.52 -0.24 -0.12 9 6 -0.03 -0.05 -0.01 0.12 -0.06 0.00 0.00 0.01 -0.03 10 1 0.19 0.35 0.02 0.52 -0.27 0.01 -0.02 -0.01 -0.04 11 6 0.01 -0.04 0.01 -0.08 -0.01 -0.07 -0.01 0.00 0.02 12 1 0.15 0.30 0.04 -0.13 0.14 -0.07 0.09 -0.03 0.02 13 6 -0.04 -0.01 0.02 -0.04 0.07 0.07 0.01 0.00 0.02 14 1 -0.09 -0.04 0.05 -0.15 -0.12 0.05 0.01 -0.03 -0.01 15 1 0.01 -0.09 0.04 -0.01 0.19 -0.07 -0.03 0.00 -0.02 16 1 0.20 0.36 0.05 -0.17 0.05 0.07 -0.08 0.05 0.01 25 26 27 A A A Frequencies -- 1376.1165 1394.4302 1552.0705 Red. masses -- 2.1843 1.4563 1.3800 Frc consts -- 2.4371 1.6683 1.9586 IR Inten -- 5.4215 0.2482 6.4115 Raman Activ -- 6.1975 121.8799 0.1622 Depolar (P) -- 0.2296 0.7450 0.5123 Depolar (U) -- 0.3734 0.8539 0.6775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.09 0.04 0.01 0.10 -0.05 0.00 2 1 -0.07 0.06 0.04 -0.57 0.31 0.01 -0.46 0.24 0.01 3 6 0.00 0.01 -0.01 0.05 -0.03 0.06 -0.02 -0.01 0.03 4 1 -0.03 0.04 -0.01 0.16 -0.06 0.06 -0.09 0.06 0.03 5 6 0.02 -0.01 -0.03 0.05 -0.02 -0.06 0.00 0.02 -0.03 6 1 -0.02 -0.03 0.02 0.04 -0.04 -0.05 -0.16 0.02 0.21 7 1 -0.01 -0.05 0.03 0.08 0.00 0.06 -0.13 0.12 -0.22 8 1 0.08 -0.02 -0.03 0.17 -0.08 -0.07 -0.09 0.05 -0.02 9 6 0.00 -0.03 0.25 0.08 -0.03 -0.02 0.11 -0.05 0.00 10 1 0.10 0.04 0.27 0.52 -0.29 -0.02 -0.50 0.26 -0.01 11 6 -0.02 0.03 -0.15 -0.04 0.03 -0.04 -0.02 -0.02 0.03 12 1 -0.54 0.28 -0.13 -0.11 0.05 -0.05 -0.10 0.07 0.03 13 6 0.02 0.00 -0.13 -0.05 0.02 0.07 0.00 0.03 -0.03 14 1 -0.16 -0.01 0.16 -0.02 0.05 0.04 -0.19 0.01 0.21 15 1 0.06 -0.13 0.12 -0.07 0.01 -0.07 -0.13 0.15 -0.24 16 1 0.50 -0.22 -0.09 -0.21 0.08 0.06 -0.10 0.05 -0.03 28 29 30 A A A Frequencies -- 1578.0341 1636.6156 1652.9928 Red. masses -- 1.2407 1.3008 1.2551 Frc consts -- 1.8204 2.0529 2.0206 IR Inten -- 0.0308 3.4263 7.0769 Raman Activ -- 46.2745 0.0701 0.2943 Depolar (P) -- 0.7451 0.3989 0.7025 Depolar (U) -- 0.8539 0.5703 0.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.00 0.06 -0.03 -0.01 0.03 -0.02 0.03 2 1 0.31 -0.16 -0.01 -0.18 0.09 -0.01 -0.07 0.04 0.03 3 6 -0.01 0.00 -0.02 -0.04 0.00 0.00 -0.08 0.03 -0.04 4 1 0.24 -0.08 -0.03 0.16 -0.04 -0.02 0.44 -0.19 -0.09 5 6 0.00 0.01 0.03 -0.06 0.06 0.04 0.04 -0.01 -0.03 6 1 0.17 -0.11 -0.31 0.11 -0.16 -0.39 -0.11 0.05 0.25 7 1 0.19 -0.07 0.29 0.05 0.04 0.09 0.22 -0.05 0.44 8 1 0.22 -0.16 0.03 0.41 -0.25 0.06 -0.20 0.11 -0.04 9 6 0.08 -0.04 0.00 0.05 -0.02 -0.01 0.03 -0.02 0.02 10 1 -0.27 0.14 0.00 -0.16 0.08 -0.01 -0.08 0.04 0.02 11 6 0.00 0.00 0.02 -0.04 0.00 -0.01 -0.07 0.03 -0.04 12 1 -0.22 0.07 0.02 0.19 -0.05 -0.01 0.37 -0.15 -0.05 13 6 0.00 -0.01 -0.02 -0.06 0.05 0.03 0.02 0.00 -0.02 14 1 -0.18 0.08 0.29 0.13 -0.12 -0.37 -0.08 0.01 0.13 15 1 -0.16 0.09 -0.28 0.05 0.02 0.13 0.14 -0.06 0.36 16 1 -0.21 0.16 -0.03 0.38 -0.26 0.06 -0.10 0.05 -0.03 31 32 33 A A A Frequencies -- 1656.1554 1704.2114 3314.9092 Red. masses -- 1.2447 2.2518 1.0632 Frc consts -- 2.0115 3.8532 6.8835 IR Inten -- 0.4083 0.4447 1.0194 Raman Activ -- 5.9523 134.6740 30.3916 Depolar (P) -- 0.7495 0.7376 0.3610 Depolar (U) -- 0.8568 0.8490 0.5305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.16 0.08 0.00 0.00 0.00 -0.04 2 1 -0.03 0.00 -0.03 0.32 -0.17 -0.01 0.02 0.02 0.47 3 6 0.04 -0.02 0.03 0.10 -0.05 0.03 0.00 0.00 0.01 4 1 -0.23 0.11 0.05 -0.30 0.16 0.07 -0.01 0.00 -0.06 5 6 -0.05 0.02 0.03 0.09 -0.04 -0.03 0.02 -0.01 -0.01 6 1 0.10 -0.08 -0.28 -0.01 0.03 0.19 -0.24 0.12 -0.16 7 1 -0.14 0.04 -0.27 -0.04 0.00 -0.22 -0.01 0.01 0.01 8 1 0.24 -0.13 0.05 -0.28 0.13 -0.05 0.00 0.02 0.32 9 6 0.00 -0.01 0.03 0.16 -0.08 0.00 0.00 0.00 0.02 10 1 0.01 0.00 0.04 -0.32 0.16 -0.01 0.01 0.01 -0.30 11 6 -0.06 0.03 -0.05 -0.09 0.05 -0.03 0.00 0.00 0.00 12 1 0.35 -0.15 -0.06 0.30 -0.15 -0.06 0.00 0.00 0.00 13 6 0.06 -0.03 -0.04 -0.09 0.04 0.03 -0.03 0.02 0.03 14 1 -0.16 0.07 0.36 0.03 -0.01 -0.21 0.31 -0.18 0.23 15 1 0.16 -0.09 0.39 0.02 -0.02 0.22 -0.01 0.00 0.00 16 1 -0.32 0.19 -0.07 0.29 -0.15 0.07 0.04 0.01 -0.54 34 35 36 A A A Frequencies -- 3317.7861 3318.9028 3319.7422 Red. masses -- 1.0591 1.0593 1.0600 Frc consts -- 6.8692 6.8750 6.8825 IR Inten -- 1.0965 13.5862 15.4313 Raman Activ -- 27.9017 4.3692 1.7314 Depolar (P) -- 0.2805 0.4112 0.1130 Depolar (U) -- 0.4381 0.5827 0.2031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 2 1 -0.01 -0.01 -0.33 0.00 0.00 -0.06 0.01 0.02 0.39 3 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 4 1 -0.03 0.00 -0.36 0.00 0.00 -0.03 0.03 0.01 0.46 5 6 0.01 -0.01 -0.01 0.03 -0.02 -0.03 0.01 -0.01 0.00 6 1 -0.14 0.07 -0.09 -0.34 0.17 -0.23 -0.14 0.07 -0.09 7 1 -0.25 0.13 0.18 -0.01 0.00 0.01 0.33 -0.17 -0.24 8 1 0.00 0.01 0.24 0.00 0.03 0.59 0.00 0.01 0.11 9 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 10 1 -0.01 -0.01 0.18 0.01 0.01 -0.29 -0.01 -0.01 0.34 11 6 -0.03 0.02 -0.03 0.01 0.00 0.01 -0.02 0.01 -0.02 12 1 0.00 -0.03 0.56 0.00 0.01 -0.15 0.00 -0.02 0.34 13 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 0.00 14 1 0.04 -0.02 0.03 -0.23 0.13 -0.17 -0.13 0.07 -0.09 15 1 0.36 -0.16 -0.24 -0.11 0.05 0.08 0.26 -0.11 -0.17 16 1 0.00 0.00 -0.07 -0.04 -0.01 0.47 -0.01 0.00 0.11 37 38 39 A A A Frequencies -- 3322.5758 3330.4356 3413.1050 Red. masses -- 1.0789 1.0788 1.1165 Frc consts -- 7.0175 7.0501 7.6633 IR Inten -- 16.0678 0.0643 2.4043 Raman Activ -- 3.3612 289.8308 67.0114 Depolar (P) -- 0.7282 0.1479 0.7450 Depolar (U) -- 0.8427 0.2577 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 2 1 0.02 0.02 0.43 0.02 0.02 0.53 0.00 0.00 0.06 3 6 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 4 1 -0.03 -0.01 -0.42 -0.02 0.00 -0.30 -0.02 0.00 -0.20 5 6 0.01 0.00 0.00 -0.01 0.01 0.02 -0.05 0.02 -0.08 6 1 -0.08 0.04 -0.06 0.14 -0.07 0.09 0.55 -0.27 0.35 7 1 -0.20 0.10 0.14 -0.12 0.06 0.09 0.19 -0.10 -0.13 8 1 0.00 0.00 0.05 0.00 -0.02 -0.31 -0.02 0.03 0.56 9 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 10 1 -0.02 -0.03 0.65 0.02 0.02 -0.45 0.00 0.00 0.02 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 0.02 -0.30 0.00 -0.02 0.29 0.00 -0.01 0.14 13 6 0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.01 0.01 14 1 -0.10 0.06 -0.07 -0.14 0.08 -0.10 -0.10 0.06 -0.07 15 1 -0.10 0.04 0.06 0.13 -0.06 -0.08 -0.11 0.04 0.06 16 1 0.00 0.00 0.06 -0.03 -0.01 0.33 0.01 0.00 -0.11 40 41 42 A A A Frequencies -- 3414.6109 3418.4809 3418.7818 Red. masses -- 1.1166 1.1175 1.1174 Frc consts -- 7.6704 7.6939 7.6949 IR Inten -- 2.5486 15.6164 2.6587 Raman Activ -- 26.9322 22.5663 119.0328 Depolar (P) -- 0.7245 0.6899 0.6209 Depolar (U) -- 0.8402 0.8165 0.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.03 -0.01 -0.01 -0.14 0.00 0.00 0.02 3 6 0.01 0.00 -0.01 -0.04 0.02 0.07 0.02 -0.01 -0.03 4 1 0.01 0.00 0.06 -0.05 0.00 -0.54 0.02 0.00 0.18 5 6 0.01 0.00 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 6 1 -0.13 0.06 -0.08 -0.16 0.08 -0.10 0.14 -0.07 0.09 7 1 -0.08 0.05 0.06 0.52 -0.27 -0.35 -0.19 0.10 0.13 8 1 0.01 -0.01 -0.12 0.01 -0.01 -0.17 -0.01 0.01 0.11 9 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.01 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.13 11 6 0.02 -0.01 -0.03 -0.02 0.01 0.03 -0.04 0.02 0.07 12 1 0.00 -0.02 0.23 -0.01 0.02 -0.20 -0.01 0.04 -0.50 13 6 0.04 -0.03 0.07 0.01 -0.01 0.02 0.02 -0.01 0.03 14 1 -0.53 0.30 -0.37 -0.10 0.06 -0.07 -0.23 0.13 -0.16 15 1 -0.25 0.11 0.15 0.19 -0.08 -0.12 0.53 -0.24 -0.33 16 1 0.05 0.01 -0.52 0.01 0.00 -0.13 0.02 0.00 -0.21 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 381.87576 446.57231 696.94421 X 0.96342 -0.26796 0.00346 Y 0.26793 0.96341 0.00713 Z -0.00524 -0.00594 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22681 0.19395 0.12428 Rotational constants (GHZ): 4.72599 4.04132 2.58951 1 imaginary frequencies ignored. Zero-point vibrational energy 396284.7 (Joules/Mol) 94.71431 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 298.53 373.78 594.42 626.45 737.64 (Kelvin) 759.44 919.72 1207.69 1240.64 1286.89 1370.80 1427.72 1487.72 1494.67 1508.06 1521.05 1571.29 1590.92 1617.26 1655.43 1733.40 1937.51 1978.00 1979.92 2006.27 2233.08 2270.44 2354.72 2378.29 2382.84 2451.98 4769.41 4773.55 4775.15 4776.36 4780.44 4791.75 4910.69 4912.86 4918.43 4918.86 Zero-point correction= 0.150937 (Hartree/Particle) Thermal correction to Energy= 0.156475 Thermal correction to Enthalpy= 0.157419 Thermal correction to Gibbs Free Energy= 0.122308 Sum of electronic and zero-point Energies= -231.380822 Sum of electronic and thermal Energies= -231.375283 Sum of electronic and thermal Enthalpies= -231.374339 Sum of electronic and thermal Free Energies= -231.409451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.190 21.539 73.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.277 Vibrational 96.412 15.577 8.492 Vibration 1 0.641 1.829 2.066 Vibration 2 0.668 1.746 1.663 Vibration 3 0.777 1.442 0.916 Vibration 4 0.796 1.393 0.841 Vibration 5 0.868 1.222 0.627 Vibration 6 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.552592D-56 -56.257595 -129.537900 Total V=0 0.147364D+14 13.168392 30.321344 Vib (Bot) 0.153199D-68 -68.814745 -158.451805 Vib (Bot) 1 0.958184D+00 -0.018551 -0.042716 Vib (Bot) 2 0.747719D+00 -0.126262 -0.290728 Vib (Bot) 3 0.427223D+00 -0.369346 -0.850450 Vib (Bot) 4 0.398483D+00 -0.399590 -0.920090 Vib (Bot) 5 0.316946D+00 -0.499015 -1.149025 Vib (Bot) 6 0.303600D+00 -0.517698 -1.192043 Vib (V=0) 0.408548D+01 0.611243 1.407438 Vib (V=0) 1 0.158079D+01 0.198875 0.457927 Vib (V=0) 2 0.139949D+01 0.145970 0.336108 Vib (V=0) 3 0.115766D+01 0.063582 0.146402 Vib (V=0) 4 0.113937D+01 0.056663 0.130472 Vib (V=0) 5 0.109199D+01 0.038219 0.088004 Vib (V=0) 6 0.108496D+01 0.035412 0.081539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123411D+06 5.091352 11.723272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.114599666 0.000591952 0.019059187 2 1 -0.000571013 0.000046048 0.001246017 3 6 -0.023468242 0.026681142 -0.028528349 4 1 0.003952064 -0.000195540 -0.000862074 5 6 -0.008187079 -0.020145603 -0.028771782 6 1 0.016472826 -0.002159678 0.001312273 7 1 0.011661980 0.000163745 0.001028322 8 1 0.002734174 0.000662737 -0.001384911 9 6 -0.105408842 0.006056963 -0.021270796 10 1 0.001061706 0.000072049 -0.000796298 11 6 0.015031120 -0.027970297 0.034544246 12 1 -0.005483987 0.000953428 0.000427081 13 6 0.012023561 0.014875784 0.026854097 14 1 -0.015858107 0.001890234 -0.002335247 15 1 -0.009662390 -0.000537893 -0.001504176 16 1 -0.008897435 -0.000985071 0.000982410 ------------------------------------------------------------------- Cartesian Forces: Max 0.114599666 RMS 0.026091189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029389898 RMS 0.011189508 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 --- 0.00701 0.01136 0.01255 0.01386 0.01426 Eigenvalues --- 0.01595 0.01787 0.02499 0.02898 0.02912 Eigenvalues --- 0.03123 0.03436 0.03640 0.05818 0.06310 Eigenvalues --- 0.06764 0.07212 0.07439 0.07593 0.08175 Eigenvalues --- 0.09510 0.10875 0.13803 0.14394 0.14913 Eigenvalues --- 0.18083 0.28177 0.34205 0.37706 0.38262 Eigenvalues --- 0.39051 0.39153 0.39712 0.39826 0.39883 Eigenvalues --- 0.39975 0.40407 0.43004 0.47088 0.53527 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=2.807D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.429D-01. Angle between NR and scaled steps= 39.50 degrees. Angle between quadratic step and forces= 17.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03378670 RMS(Int)= 0.00068272 Iteration 2 RMS(Cart)= 0.00058999 RMS(Int)= 0.00044332 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00044332 Iteration 1 RMS(Cart)= 0.00007987 RMS(Int)= 0.00004015 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00004592 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004655 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00128 0.00000 -0.00112 -0.00112 2.03156 R2 2.62398 -0.02056 0.00000 -0.02038 -0.02027 2.60371 R3 2.62398 -0.02840 0.00000 -0.03560 -0.03578 2.58820 R4 2.02953 -0.00113 0.00000 -0.00204 -0.00204 2.02749 R5 2.02621 -0.00457 0.00000 -0.00437 -0.00460 2.02161 R6 4.15740 0.02282 0.00000 0.00000 0.00000 4.15740 R7 4.36754 0.01912 0.00000 0.04244 0.04197 4.40951 R8 2.02621 -0.01153 0.00000 -0.01454 -0.01441 2.01180 R9 2.02953 -0.00146 0.00000 -0.00184 -0.00184 2.02770 R10 4.20704 0.02554 0.00000 0.00000 0.00000 4.20704 R11 4.29634 0.02899 0.00000 0.07874 0.07793 4.37427 R12 4.35254 0.01293 0.00000 0.03655 0.03653 4.38907 R13 2.03267 -0.00095 0.00000 -0.00121 -0.00121 2.03147 R14 2.62398 -0.02011 0.00000 -0.02287 -0.02298 2.60099 R15 2.62398 -0.01843 0.00000 -0.02200 -0.02183 2.60215 R16 2.02953 -0.00136 0.00000 -0.00254 -0.00254 2.02700 R17 2.02621 -0.00085 0.00000 -0.00047 -0.00047 2.02575 R18 2.02621 -0.01175 0.00000 -0.01497 -0.01492 2.01129 R19 2.02953 -0.00221 0.00000 -0.00271 -0.00271 2.02682 A1 2.05682 0.00064 0.00000 0.00368 0.00378 2.06060 A2 2.05682 0.00076 0.00000 0.00793 0.00802 2.06484 A3 2.16954 -0.00140 0.00000 -0.01161 -0.01311 2.15642 A4 2.11396 0.00174 0.00000 0.00610 0.00613 2.12009 A5 2.11917 -0.00216 0.00000 -0.00626 -0.00698 2.11219 A6 1.39603 0.01892 0.00000 0.06200 0.06272 1.45875 A7 1.87171 0.01419 0.00000 0.05641 0.05679 1.92850 A8 2.05005 0.00041 0.00000 0.00016 -0.00001 2.05003 A9 1.78502 -0.01045 0.00000 -0.03276 -0.03317 1.75185 A10 1.50266 -0.00472 0.00000 -0.01932 -0.01959 1.48307 A11 1.53910 -0.00135 0.00000 0.00570 0.00592 1.54502 A12 2.11917 0.00047 0.00000 0.00826 0.00804 2.12721 A13 2.11396 0.00201 0.00000 0.00442 0.00414 2.11810 A14 1.53362 0.00715 0.00000 0.02162 0.02256 1.55618 A15 2.05005 -0.00248 0.00000 -0.01268 -0.01246 2.03759 A16 1.80857 -0.01391 0.00000 -0.04346 -0.04387 1.76470 A17 2.05682 0.00301 0.00000 0.00689 0.00700 2.06382 A18 2.05682 0.00343 0.00000 0.00930 0.00943 2.06626 A19 2.16954 -0.00644 0.00000 -0.01620 -0.01753 2.15201 A20 1.42001 0.01663 0.00000 0.05712 0.05783 1.47784 A21 1.71572 -0.00879 0.00000 -0.02589 -0.02620 1.68952 A22 1.58254 0.00382 0.00000 0.01426 0.01428 1.59682 A23 1.90071 0.01068 0.00000 0.04836 0.04883 1.94954 A24 1.46188 -0.00495 0.00000 -0.01783 -0.01774 1.44414 A25 1.34135 0.00628 0.00000 0.01563 0.01530 1.35666 A26 2.11396 0.00240 0.00000 0.00617 0.00566 2.11962 A27 2.11917 -0.00238 0.00000 -0.00543 -0.00608 2.11309 A28 2.05005 -0.00002 0.00000 -0.00074 -0.00091 2.04914 A29 1.60716 0.00371 0.00000 0.01013 0.01057 1.61773 A30 1.67095 -0.00517 0.00000 -0.01623 -0.01641 1.65454 A31 2.11917 0.00337 0.00000 0.01058 0.01050 2.12968 A32 2.11396 0.00252 0.00000 0.00727 0.00712 2.12108 A33 2.05005 -0.00589 0.00000 -0.01785 -0.01784 2.03220 A34 1.44605 0.00432 0.00000 -0.01005 -0.00999 1.43606 D1 3.14159 -0.00035 0.00000 -0.00922 -0.00963 3.13196 D2 0.00000 0.00943 0.00000 0.03652 0.03636 0.03636 D3 -1.42471 -0.00170 0.00000 -0.01192 -0.01164 -1.43635 D4 -1.46651 0.00359 0.00000 0.00545 0.00550 -1.46101 D5 0.00000 -0.01904 0.00000 -0.06564 -0.06578 -0.06578 D6 3.14159 -0.00926 0.00000 -0.01991 -0.01978 3.12181 D7 1.71689 -0.02039 0.00000 -0.06834 -0.06779 1.64910 D8 1.67508 -0.01510 0.00000 -0.05098 -0.05064 1.62444 D9 0.00000 0.00037 0.00000 -0.02199 -0.02264 -0.02264 D10 3.14159 -0.00100 0.00000 0.00360 0.00383 -3.13776 D11 1.31514 0.01071 0.00000 0.04082 0.04099 1.35613 D12 3.14159 0.01906 0.00000 0.03444 0.03364 -3.10796 D13 0.00000 0.01769 0.00000 0.06002 0.06010 0.06010 D14 -1.82645 0.02939 0.00000 0.09724 0.09726 -1.72919 D15 -0.93511 -0.00771 0.00000 -0.02830 -0.02741 -0.96251 D16 1.18659 -0.00519 0.00000 -0.02123 -0.02054 1.16605 D17 1.15780 -0.00227 0.00000 -0.01021 -0.01024 1.14756 D18 -3.00369 0.00025 0.00000 -0.00313 -0.00338 -3.00707 D19 -3.07068 -0.00298 0.00000 -0.01131 -0.01141 -3.08210 D20 -0.94899 -0.00046 0.00000 -0.00423 -0.00455 -0.95354 D21 0.98792 0.00674 0.00000 0.02088 0.01933 1.00726 D22 -1.11358 0.00218 0.00000 0.00770 0.00723 -1.10635 D23 3.11207 0.00234 0.00000 0.00835 0.00827 3.12033 D24 -1.13344 0.00425 0.00000 0.01523 0.01423 -1.11921 D25 3.04824 -0.00031 0.00000 0.00205 0.00213 3.05037 D26 0.99071 -0.00015 0.00000 0.00270 0.00316 0.99387 D27 -1.05247 0.00332 0.00000 0.02614 0.02650 -1.02597 D28 1.49181 0.00235 0.00000 0.00970 0.00930 1.50111 D29 1.49821 0.00010 0.00000 0.00167 0.00134 1.49954 D30 3.14159 0.00167 0.00000 0.01259 0.01284 -3.12875 D31 0.00000 -0.01306 0.00000 -0.04403 -0.04402 -0.04402 D32 -1.64978 0.01972 0.00000 0.06131 0.06061 -1.58917 D33 -1.64339 0.01747 0.00000 0.05327 0.05264 -1.59074 D34 0.00000 0.01904 0.00000 0.06420 0.06415 0.06415 D35 3.14159 0.00431 0.00000 0.00758 0.00729 -3.13430 D36 -1.43151 -0.00487 0.00000 -0.02184 -0.02216 -1.45367 D37 0.00000 -0.00106 0.00000 0.01295 0.01319 0.01319 D38 3.14159 -0.00138 0.00000 -0.00989 -0.01027 3.13132 D39 1.71009 -0.02224 0.00000 -0.07344 -0.07354 1.63655 D40 3.14159 -0.01843 0.00000 -0.03865 -0.03818 3.10341 D41 0.00000 -0.01874 0.00000 -0.06149 -0.06165 -0.06165 D42 -1.95858 -0.00069 0.00000 -0.01676 -0.01749 -1.97608 D43 1.18301 -0.00039 0.00000 0.00527 0.00484 1.18785 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:08:31 2015.