Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7224. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\2nd section\chair_ts_guessandreea_berny.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom= connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41248 -0.00032 -0.2776 H 1.80426 -0.00041 -1.27958 C 0.97727 1.20594 0.25678 H 0.82311 1.2778 1.31751 H 1.30128 2.12546 -0.19847 C 0.97669 -1.20642 0.2567 H 0.82259 -1.27847 1.31734 H 1.30022 -2.12602 -0.19876 C -1.41249 0.00037 0.2776 H -1.80425 0.00054 1.27959 C -0.97666 1.20641 -0.25681 H -0.82241 1.27827 -1.31744 H -1.30017 2.12607 0.19853 C -0.97733 -1.20596 -0.25669 H -0.82318 -1.27801 -1.31742 H -1.30126 -2.12541 0.19876 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1896 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1861 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5043 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8703 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.008 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8525 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.817 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 96.4426 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 100.5727 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8792 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0033 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8563 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8134 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4401 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5704 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1872 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1887 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5039 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8541 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 96.4389 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 100.5681 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8771 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0041 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8179 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8544 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4368 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5687 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8756 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0068 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8172 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4988 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0912 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2226 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.8242 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.7682 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4544 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4904 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.083 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2285 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8319 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7607 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4491 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9754 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -66.3754 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 177.8734 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -66.3691 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 172.2801 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.529 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 177.8788 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5281 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -59.2231 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9622 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3865 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8636 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.3918 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.2595 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5096 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.861 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5123 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2376 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2211 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.5014 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0865 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4558 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8217 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.7634 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.228 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4974 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0818 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4487 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.826 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412480 -0.000316 -0.277597 2 1 0 1.804256 -0.000405 -1.279579 3 6 0 0.977270 1.205944 0.256782 4 1 0 0.823112 1.277798 1.317512 5 1 0 1.301284 2.125463 -0.198469 6 6 0 0.976692 -1.206422 0.256698 7 1 0 0.822585 -1.278472 1.317342 8 1 0 1.300219 -2.126017 -0.198759 9 6 0 -1.412490 0.000370 0.277598 10 1 0 -1.804250 0.000542 1.279588 11 6 0 -0.976655 1.206410 -0.256807 12 1 0 -0.822407 1.278273 -1.317436 13 1 0 -1.300166 2.126066 0.198533 14 6 0 -0.977329 -1.205956 -0.256687 15 1 0 -0.823182 -1.278008 -1.317416 16 1 0 -1.301259 -2.125414 0.198757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389256 2.121223 0.000000 4 H 2.127276 3.056359 1.074279 0.000000 5 H 2.130155 2.437436 1.075990 1.801495 0.000000 6 C 1.389271 2.121199 2.412366 2.705598 3.378460 7 H 2.127320 3.056327 2.705742 2.556270 3.756808 8 H 2.130123 2.437304 3.378428 3.756683 4.251480 9 C 2.879010 3.573829 2.676713 2.776897 3.479544 10 H 3.573818 4.423873 3.199372 2.921618 4.042806 11 C 2.676674 3.199364 2.020296 2.392224 2.457045 12 H 2.776828 2.921611 2.392119 3.106555 2.545561 13 H 3.479461 4.042787 2.456976 2.545581 2.631569 14 C 2.676788 3.199512 3.146644 3.448003 4.036560 15 H 2.777032 2.921837 3.448151 4.023093 4.165215 16 H 3.479559 4.042940 4.036460 4.164903 5.000097 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 H 1.075995 1.801396 0.000000 9 C 2.676747 2.777060 3.479544 0.000000 10 H 3.199485 2.921911 4.042956 1.075853 0.000000 11 C 3.146587 3.448166 4.036409 1.389271 2.121212 12 H 3.447951 4.023058 4.164873 2.127291 3.056329 13 H 4.036452 4.165175 5.000005 2.130129 2.437341 14 C 2.020337 2.392178 2.457050 1.389262 2.121221 15 H 2.392176 3.106525 2.545456 2.127347 3.056405 16 H 2.457023 2.545438 2.631674 2.130152 2.437393 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.075993 1.801435 0.000000 14 C 2.412366 2.705658 3.378434 0.000000 15 H 2.705694 2.556281 3.756772 1.074290 0.000000 16 H 3.378455 3.756757 4.251480 1.075994 1.801509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412480 0.000310 -0.277597 2 1 0 -1.804256 0.000397 -1.279579 3 6 0 -0.977265 -1.205948 0.256782 4 1 0 -0.823106 -1.277802 1.317512 5 1 0 -1.301275 -2.125469 -0.198469 6 6 0 -0.976697 1.206418 0.256698 7 1 0 -0.822591 1.278468 1.317342 8 1 0 -1.300228 2.126011 -0.198759 9 6 0 1.412490 -0.000364 0.277598 10 1 0 1.804250 -0.000534 1.279588 11 6 0 0.976660 -1.206406 -0.256807 12 1 0 0.822413 -1.278269 -1.317436 13 1 0 1.300175 -2.126060 0.198533 14 6 0 0.977324 1.205960 -0.256687 15 1 0 0.823176 1.278012 -1.317416 16 1 0 1.301250 2.125420 0.198757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906871 4.0339970 2.4717173 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 231.7624360932 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\2nd section\chair_ts_guessandreea_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000002 0.000000 0.000000 1.000000 Ang=-180.00 deg. 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) = -231.619322460 A.U. after 2 cycles NFock= 2 Conv=0.48D-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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33714 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20681 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12129 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29575 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45971 1.48847 1.61266 1.62736 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95850 2.00061 2.28247 2.30810 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303745 0.407694 0.438424 -0.049733 -0.044479 0.438472 2 H 0.407694 0.468757 -0.042386 0.002275 -0.002379 -0.042388 3 C 0.438424 -0.042386 5.373217 0.397078 0.387642 -0.112847 4 H -0.049733 0.002275 0.397078 0.474417 -0.024076 0.000554 5 H -0.044479 -0.002379 0.387642 -0.024076 0.471754 0.003386 6 C 0.438472 -0.042388 -0.112847 0.000554 0.003386 5.373181 7 H -0.049717 0.002275 0.000554 0.001855 -0.000042 0.397079 8 H -0.044486 -0.002380 0.003386 -0.000042 -0.000062 0.387640 9 C -0.052671 0.000010 -0.055823 -0.006388 0.001084 -0.055818 10 H 0.000010 0.000004 0.000217 0.000398 -0.000016 0.000218 11 C -0.055829 0.000217 0.093330 -0.021010 -0.010555 -0.018454 12 H -0.006389 0.000398 -0.021012 0.000959 -0.000563 0.000461 13 H 0.001084 -0.000016 -0.010556 -0.000563 -0.000292 0.000187 14 C -0.055811 0.000218 -0.018451 0.000461 0.000187 0.093309 15 H -0.006387 0.000398 0.000461 -0.000005 -0.000011 -0.021011 16 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010554 7 8 9 10 11 12 1 C -0.049717 -0.044486 -0.052671 0.000010 -0.055829 -0.006389 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 0.000398 3 C 0.000554 0.003386 -0.055823 0.000217 0.093330 -0.021012 4 H 0.001855 -0.000042 -0.006388 0.000398 -0.021010 0.000959 5 H -0.000042 -0.000062 0.001084 -0.000016 -0.010555 -0.000563 6 C 0.397079 0.387640 -0.055818 0.000218 -0.018454 0.000461 7 H 0.474390 -0.024085 -0.006387 0.000398 0.000460 -0.000005 8 H -0.024085 0.471782 0.001084 -0.000016 0.000187 -0.000011 9 C -0.006387 0.001084 5.303743 0.407694 0.438448 -0.049721 10 H 0.000398 -0.000016 0.407694 0.468752 -0.042387 0.002275 11 C 0.000460 0.000187 0.438448 -0.042387 5.373197 0.397081 12 H -0.000005 -0.000011 -0.049721 0.002275 0.397081 0.474380 13 H -0.000011 0.000000 -0.044483 -0.002379 0.387641 -0.024077 14 C -0.021007 -0.010552 0.438447 -0.042385 -0.112846 0.000556 15 H 0.000959 -0.000564 -0.049723 0.002274 0.000555 0.001854 16 H -0.000564 -0.000292 -0.044482 -0.002379 0.003386 -0.000042 13 14 15 16 1 C 0.001084 -0.055811 -0.006387 0.001084 2 H -0.000016 0.000218 0.000398 -0.000016 3 C -0.010556 -0.018451 0.000461 0.000187 4 H -0.000563 0.000461 -0.000005 -0.000011 5 H -0.000292 0.000187 -0.000011 0.000000 6 C 0.000187 0.093309 -0.021011 -0.010554 7 H -0.000011 -0.021007 0.000959 -0.000564 8 H 0.000000 -0.010552 -0.000564 -0.000292 9 C -0.044483 0.438447 -0.049723 -0.044482 10 H -0.002379 -0.042385 0.002274 -0.002379 11 C 0.387641 -0.112846 0.000555 0.003386 12 H -0.024077 0.000556 0.001854 -0.000042 13 H 0.471763 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373181 0.397078 0.387640 15 H -0.000042 0.397078 0.474406 -0.024077 16 H -0.000062 0.387640 -0.024077 0.471762 Mulliken charges: 1 1 C -0.225011 2 H 0.207322 3 C -0.433421 4 H 0.223832 5 H 0.218423 6 C -0.433415 7 H 0.223847 8 H 0.218410 9 C -0.225014 10 H 0.207324 11 C -0.433420 12 H 0.223856 13 H 0.218422 14 C -0.433410 15 H 0.223834 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008834 6 C 0.008843 9 C -0.017690 11 C 0.008858 14 C 0.008844 APT charges: 1 1 C -0.373620 2 H 0.467424 3 C -0.980318 4 H 0.401484 5 H 0.531932 6 C -0.980342 7 H 0.401565 8 H 0.531881 9 C -0.373632 10 H 0.467423 11 C -0.980285 12 H 0.401502 13 H 0.531891 14 C -0.980317 15 H 0.401516 16 H 0.531897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093804 3 C -0.046903 6 C -0.046896 9 C 0.093791 11 C -0.046892 14 C -0.046904 Electronic spatial extent (au): = 569.8738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6416 ZZ= -36.8767 XY= 0.0023 XZ= 2.0253 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3231 ZZ= 2.0880 XY= 0.0023 XZ= 2.0253 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0007 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0006 XXZ= 0.0004 XZZ= -0.0001 YZZ= 0.0006 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6269 YYYY= -308.2277 ZZZZ= -86.4933 XXXY= 0.0151 XXXZ= 13.2347 YYYX= 0.0058 YYYZ= -0.0010 ZZZX= 2.6536 ZZZY= -0.0001 XXYY= -111.4808 XXZZ= -73.4601 YYZZ= -68.8238 XXYZ= -0.0011 YYXZ= 4.0256 ZZXY= -0.0001 N-N= 2.317624360932D+02 E-N=-1.001865757461D+03 KE= 2.312269317556D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.871 0.002 69.187 7.400 -0.002 45.876 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009654 -0.000019916 -0.000030533 2 1 0.000004632 0.000003163 -0.000000313 3 6 0.000000325 0.000007937 0.000053858 4 1 -0.000001287 0.000001920 -0.000026169 5 1 -0.000000039 0.000001249 -0.000003107 6 6 0.000023274 -0.000009872 -0.000016800 7 1 -0.000009909 0.000010344 0.000031861 8 1 -0.000000236 -0.000000372 -0.000002171 9 6 0.000012118 -0.000000193 0.000023601 10 1 -0.000005075 -0.000001305 -0.000001996 11 6 -0.000007557 0.000009435 0.000028004 12 1 0.000002346 -0.000001723 -0.000036354 13 1 -0.000002921 0.000001787 -0.000002814 14 6 0.000003588 -0.000008941 -0.000049371 15 1 -0.000006055 0.000005508 0.000034680 16 1 -0.000003550 0.000000978 -0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053858 RMS 0.000017139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036116 RMS 0.000007955 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00547 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03080 0.04509 0.04662 Eigenvalues --- 0.04988 0.05231 0.06164 0.06299 0.06413 Eigenvalues --- 0.06667 0.06715 0.06840 0.07155 0.08323 Eigenvalues --- 0.08363 0.08703 0.10413 0.12713 0.13931 Eigenvalues --- 0.16256 0.17257 0.18086 0.36657 0.38833 Eigenvalues --- 0.38928 0.39059 0.39132 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39824 0.47163 Eigenvalues --- 0.51476 0.54401 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R3 R12 1 0.55166 -0.55166 -0.14748 0.14748 0.14747 R2 D36 D5 D42 D11 1 -0.14747 0.11267 0.11265 0.11265 0.11264 RFO step: Lambda0=3.487807404D-10 Lambda=-3.58372097D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011477 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62531 0.00002 0.00000 0.00002 0.00002 2.62534 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81781 0.00000 0.00000 0.00026 0.00026 3.81806 R7 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 3.81788 0.00001 0.00000 0.00018 0.00018 3.81806 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R12 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R13 2.02993 0.00004 0.00000 0.00009 0.00009 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A3 2.10320 0.00000 0.00000 -0.00006 -0.00006 2.10314 A4 2.07468 0.00001 0.00000 0.00007 0.00007 2.07474 A5 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A6 1.77766 0.00000 0.00000 -0.00004 -0.00004 1.77762 A7 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A8 1.68324 0.00000 0.00000 -0.00008 -0.00008 1.68316 A9 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A10 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A11 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A12 1.77773 0.00000 0.00000 -0.00010 -0.00010 1.77762 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A17 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A18 2.10319 0.00000 0.00000 -0.00005 -0.00005 2.10314 A19 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A20 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A21 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A22 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A23 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A24 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A26 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A27 1.75526 0.00000 0.00000 0.00003 0.00003 1.75528 A28 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A29 2.07706 0.00000 0.00000 0.00001 0.00001 2.07708 A30 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87103 D2 -0.31575 0.00000 0.00000 0.00019 0.00019 -0.31556 D3 1.59214 0.00000 0.00000 0.00011 0.00011 1.59224 D4 0.62525 -0.00001 0.00000 -0.00022 -0.00022 0.62503 D5 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D6 -1.19475 -0.00001 0.00000 -0.00012 -0.00012 -1.19487 D7 2.87090 0.00000 0.00000 0.00014 0.00014 2.87103 D8 0.31561 0.00000 0.00000 -0.00004 -0.00004 0.31556 D9 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D10 -0.62538 0.00001 0.00000 0.00035 0.00035 -0.62503 D11 3.10251 0.00000 0.00000 0.00017 0.00017 3.10268 D12 1.19466 0.00000 0.00000 0.00021 0.00021 1.19487 D13 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D14 -1.15847 0.00001 0.00000 0.00008 0.00008 -1.15839 D15 3.10448 0.00000 0.00000 0.00006 0.00006 3.10453 D16 -1.15836 0.00000 0.00000 -0.00003 -0.00003 -1.15839 D17 3.00686 0.00000 0.00000 0.00004 0.00004 3.00690 D18 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D19 3.10457 0.00000 0.00000 -0.00004 -0.00004 3.10453 D20 0.98660 0.00000 0.00000 0.00004 0.00004 0.98664 D21 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D22 -0.95927 0.00000 0.00000 -0.00023 -0.00023 -0.95950 D23 1.15866 0.00000 0.00000 -0.00027 -0.00027 1.15839 D24 -3.10430 0.00000 0.00000 -0.00023 -0.00023 -3.10453 D25 1.15876 -0.00001 0.00000 -0.00036 -0.00036 1.15839 D26 -3.00650 -0.00001 0.00000 -0.00040 -0.00040 -3.00690 D27 -0.98628 0.00000 0.00000 -0.00036 -0.00036 -0.98664 D28 -3.10426 0.00000 0.00000 -0.00027 -0.00027 -3.10453 D29 -0.98633 0.00000 0.00000 -0.00031 -0.00031 -0.98664 D30 1.03389 0.00000 0.00000 -0.00027 -0.00027 1.03362 D31 1.59211 0.00000 0.00000 0.00014 0.00014 1.59224 D32 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D33 -0.31567 0.00000 0.00000 0.00010 0.00010 -0.31556 D34 -1.19478 0.00000 0.00000 -0.00010 -0.00010 -1.19487 D35 0.62521 0.00000 0.00000 -0.00018 -0.00018 0.62503 D36 -3.10256 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D37 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D38 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D39 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D40 1.19465 0.00001 0.00000 0.00022 0.00022 1.19487 D41 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D42 3.10247 0.00001 0.00000 0.00021 0.00021 3.10268 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.774421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1896 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1861 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5043 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8703 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.008 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8525 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.817 -DE/DX = 0.0 ! ! A8 A(4,3,11) 96.4426 -DE/DX = 0.0 ! ! A9 A(5,3,11) 100.5727 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8792 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0033 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8563 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8134 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4401 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5704 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1872 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1887 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5039 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8541 -DE/DX = 0.0 ! ! A20 A(3,11,12) 96.4389 -DE/DX = 0.0 ! ! A21 A(3,11,13) 100.5681 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8771 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0041 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8179 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8544 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4368 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5687 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8756 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0068 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4988 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0912 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2226 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8242 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7682 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4544 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4904 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.083 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2285 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8319 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7607 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4491 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9754 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -66.3754 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 177.8734 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -66.3691 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 172.2801 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.529 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 177.8788 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5281 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -59.2231 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9622 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3865 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8636 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3918 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2595 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5096 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.861 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5123 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2376 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2211 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.5014 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0865 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4558 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8217 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7634 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.228 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4974 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0818 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4487 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.826 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412480 -0.000316 -0.277597 2 1 0 1.804256 -0.000405 -1.279579 3 6 0 0.977270 1.205944 0.256782 4 1 0 0.823112 1.277798 1.317512 5 1 0 1.301284 2.125463 -0.198469 6 6 0 0.976692 -1.206422 0.256698 7 1 0 0.822585 -1.278472 1.317342 8 1 0 1.300219 -2.126017 -0.198759 9 6 0 -1.412490 0.000370 0.277598 10 1 0 -1.804250 0.000542 1.279588 11 6 0 -0.976655 1.206410 -0.256807 12 1 0 -0.822407 1.278273 -1.317436 13 1 0 -1.300166 2.126066 0.198533 14 6 0 -0.977329 -1.205956 -0.256687 15 1 0 -0.823182 -1.278008 -1.317416 16 1 0 -1.301259 -2.125414 0.198757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389256 2.121223 0.000000 4 H 2.127276 3.056359 1.074279 0.000000 5 H 2.130155 2.437436 1.075990 1.801495 0.000000 6 C 1.389271 2.121199 2.412366 2.705598 3.378460 7 H 2.127320 3.056327 2.705742 2.556270 3.756808 8 H 2.130123 2.437304 3.378428 3.756683 4.251480 9 C 2.879010 3.573829 2.676713 2.776897 3.479544 10 H 3.573818 4.423873 3.199372 2.921618 4.042806 11 C 2.676674 3.199364 2.020296 2.392224 2.457045 12 H 2.776828 2.921611 2.392119 3.106555 2.545561 13 H 3.479461 4.042787 2.456976 2.545581 2.631569 14 C 2.676788 3.199512 3.146644 3.448003 4.036560 15 H 2.777032 2.921837 3.448151 4.023093 4.165215 16 H 3.479559 4.042940 4.036460 4.164903 5.000097 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 H 1.075995 1.801396 0.000000 9 C 2.676747 2.777060 3.479544 0.000000 10 H 3.199485 2.921911 4.042956 1.075853 0.000000 11 C 3.146587 3.448166 4.036409 1.389271 2.121212 12 H 3.447951 4.023058 4.164873 2.127291 3.056329 13 H 4.036452 4.165175 5.000005 2.130129 2.437341 14 C 2.020337 2.392178 2.457050 1.389262 2.121221 15 H 2.392176 3.106525 2.545456 2.127347 3.056405 16 H 2.457023 2.545438 2.631674 2.130152 2.437393 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.075993 1.801435 0.000000 14 C 2.412366 2.705658 3.378434 0.000000 15 H 2.705694 2.556281 3.756772 1.074290 0.000000 16 H 3.378455 3.756757 4.251480 1.075994 1.801509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412480 0.000310 -0.277597 2 1 0 -1.804256 0.000397 -1.279579 3 6 0 -0.977265 -1.205948 0.256782 4 1 0 -0.823106 -1.277802 1.317512 5 1 0 -1.301275 -2.125469 -0.198469 6 6 0 -0.976697 1.206418 0.256698 7 1 0 -0.822591 1.278468 1.317342 8 1 0 -1.300228 2.126011 -0.198759 9 6 0 1.412490 -0.000364 0.277598 10 1 0 1.804250 -0.000534 1.279588 11 6 0 0.976660 -1.206406 -0.256807 12 1 0 0.822413 -1.278269 -1.317436 13 1 0 1.300175 -2.126060 0.198533 14 6 0 0.977324 1.205960 -0.256687 15 1 0 0.823176 1.278012 -1.317416 16 1 0 1.301250 2.125420 0.198757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906871 4.0339970 2.4717173 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|AS11511|03-Dec-20 13|0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom=connectivity||Title Card Required||0,1|C,1.41248,-0.000316,-0.27 7597|H,1.804256,-0.000405,-1.279579|C,0.97727,1.205944,0.256782|H,0.82 3112,1.277798,1.317512|H,1.301284,2.125463,-0.198469|C,0.976692,-1.206 422,0.256698|H,0.822585,-1.278472,1.317342|H,1.300219,-2.126017,-0.198 759|C,-1.41249,0.00037,0.277598|H,-1.80425,0.000542,1.279588|C,-0.9766 55,1.20641,-0.256807|H,-0.822407,1.278273,-1.317436|H,-1.300166,2.1260 66,0.198533|C,-0.977329,-1.205956,-0.256687|H,-0.823182,-1.278008,-1.3 17416|H,-1.301259,-2.125414,0.198757||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6193225|RMSD=4.829e-009|RMSF=1.714e-005|Dipole=0.000033,0.0 000251,0.0000073|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0230156,2.47064 71,1.5523685,0.0017451,-1.5057561,0.0002209|PG=C01 [X(C6H10)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:55:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\2nd section\chair_ts_guessandreea_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.41248,-0.000316,-0.277597 H,0,1.804256,-0.000405,-1.279579 C,0,0.97727,1.205944,0.256782 H,0,0.823112,1.277798,1.317512 H,0,1.301284,2.125463,-0.198469 C,0,0.976692,-1.206422,0.256698 H,0,0.822585,-1.278472,1.317342 H,0,1.300219,-2.126017,-0.198759 C,0,-1.41249,0.00037,0.277598 H,0,-1.80425,0.000542,1.279588 C,0,-0.976655,1.20641,-0.256807 H,0,-0.822407,1.278273,-1.317436 H,0,-1.300166,2.126066,0.198533 C,0,-0.977329,-1.205956,-0.256687 H,0,-0.823182,-1.278008,-1.317416 H,0,-1.301259,-2.125414,0.198757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1896 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1861 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5043 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8703 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.008 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8525 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.817 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 96.4426 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 100.5727 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8792 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0033 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8563 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8134 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4401 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5704 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1872 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1887 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5039 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8541 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 96.4389 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 100.5681 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8771 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0041 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8179 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8544 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4368 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5687 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8756 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0068 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8172 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4988 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0912 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2226 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.8242 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.7682 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4544 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4904 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.083 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2285 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8319 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7607 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4491 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9754 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -66.3754 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 177.8734 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -66.3691 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 172.2801 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.529 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 177.8788 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5281 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -59.2231 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9622 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3865 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8636 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.3918 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.2595 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5096 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.861 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5123 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2376 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2211 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.5014 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0865 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4558 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8217 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.7634 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.228 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4974 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0818 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4487 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.826 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412480 -0.000316 -0.277597 2 1 0 1.804256 -0.000405 -1.279579 3 6 0 0.977270 1.205944 0.256782 4 1 0 0.823112 1.277798 1.317512 5 1 0 1.301284 2.125463 -0.198469 6 6 0 0.976692 -1.206422 0.256698 7 1 0 0.822585 -1.278472 1.317342 8 1 0 1.300219 -2.126017 -0.198759 9 6 0 -1.412490 0.000370 0.277598 10 1 0 -1.804250 0.000542 1.279588 11 6 0 -0.976655 1.206410 -0.256807 12 1 0 -0.822407 1.278273 -1.317436 13 1 0 -1.300166 2.126066 0.198533 14 6 0 -0.977329 -1.205956 -0.256687 15 1 0 -0.823182 -1.278008 -1.317416 16 1 0 -1.301259 -2.125414 0.198757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389256 2.121223 0.000000 4 H 2.127276 3.056359 1.074279 0.000000 5 H 2.130155 2.437436 1.075990 1.801495 0.000000 6 C 1.389271 2.121199 2.412366 2.705598 3.378460 7 H 2.127320 3.056327 2.705742 2.556270 3.756808 8 H 2.130123 2.437304 3.378428 3.756683 4.251480 9 C 2.879010 3.573829 2.676713 2.776897 3.479544 10 H 3.573818 4.423873 3.199372 2.921618 4.042806 11 C 2.676674 3.199364 2.020296 2.392224 2.457045 12 H 2.776828 2.921611 2.392119 3.106555 2.545561 13 H 3.479461 4.042787 2.456976 2.545581 2.631569 14 C 2.676788 3.199512 3.146644 3.448003 4.036560 15 H 2.777032 2.921837 3.448151 4.023093 4.165215 16 H 3.479559 4.042940 4.036460 4.164903 5.000097 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 H 1.075995 1.801396 0.000000 9 C 2.676747 2.777060 3.479544 0.000000 10 H 3.199485 2.921911 4.042956 1.075853 0.000000 11 C 3.146587 3.448166 4.036409 1.389271 2.121212 12 H 3.447951 4.023058 4.164873 2.127291 3.056329 13 H 4.036452 4.165175 5.000005 2.130129 2.437341 14 C 2.020337 2.392178 2.457050 1.389262 2.121221 15 H 2.392176 3.106525 2.545456 2.127347 3.056405 16 H 2.457023 2.545438 2.631674 2.130152 2.437393 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.075993 1.801435 0.000000 14 C 2.412366 2.705658 3.378434 0.000000 15 H 2.705694 2.556281 3.756772 1.074290 0.000000 16 H 3.378455 3.756757 4.251480 1.075994 1.801509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412480 0.000310 -0.277597 2 1 0 -1.804256 0.000397 -1.279579 3 6 0 -0.977265 -1.205948 0.256782 4 1 0 -0.823106 -1.277802 1.317512 5 1 0 -1.301275 -2.125469 -0.198469 6 6 0 -0.976697 1.206418 0.256698 7 1 0 -0.822591 1.278468 1.317342 8 1 0 -1.300228 2.126011 -0.198759 9 6 0 1.412490 -0.000364 0.277598 10 1 0 1.804250 -0.000534 1.279588 11 6 0 0.976660 -1.206406 -0.256807 12 1 0 0.822413 -1.278269 -1.317436 13 1 0 1.300175 -2.126060 0.198533 14 6 0 0.977324 1.205960 -0.256687 15 1 0 0.823176 1.278012 -1.317416 16 1 0 1.301250 2.125420 0.198757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906871 4.0339970 2.4717173 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 231.7624360932 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\2nd section\chair_ts_guessandreea_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -231.619322460 A.U. after 1 cycles NFock= 1 Conv=0.22D-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= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.28D-12 7.19D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.85D-13 2.98D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-14 7.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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= 6.97D-02 1.25D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33714 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20681 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12129 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29575 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45971 1.48847 1.61266 1.62736 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95850 2.00061 2.28247 2.30810 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303746 0.407694 0.438424 -0.049733 -0.044479 0.438472 2 H 0.407694 0.468757 -0.042386 0.002275 -0.002379 -0.042388 3 C 0.438424 -0.042386 5.373217 0.397078 0.387642 -0.112847 4 H -0.049733 0.002275 0.397078 0.474417 -0.024076 0.000554 5 H -0.044479 -0.002379 0.387642 -0.024076 0.471754 0.003386 6 C 0.438472 -0.042388 -0.112847 0.000554 0.003386 5.373181 7 H -0.049717 0.002275 0.000554 0.001855 -0.000042 0.397079 8 H -0.044486 -0.002380 0.003386 -0.000042 -0.000062 0.387640 9 C -0.052671 0.000010 -0.055823 -0.006388 0.001084 -0.055818 10 H 0.000010 0.000004 0.000217 0.000398 -0.000016 0.000218 11 C -0.055829 0.000217 0.093331 -0.021010 -0.010555 -0.018454 12 H -0.006389 0.000398 -0.021012 0.000959 -0.000563 0.000461 13 H 0.001084 -0.000016 -0.010556 -0.000563 -0.000292 0.000187 14 C -0.055811 0.000218 -0.018451 0.000461 0.000187 0.093309 15 H -0.006387 0.000398 0.000461 -0.000005 -0.000011 -0.021011 16 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010554 7 8 9 10 11 12 1 C -0.049717 -0.044486 -0.052671 0.000010 -0.055829 -0.006389 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 0.000398 3 C 0.000554 0.003386 -0.055823 0.000217 0.093331 -0.021012 4 H 0.001855 -0.000042 -0.006388 0.000398 -0.021010 0.000959 5 H -0.000042 -0.000062 0.001084 -0.000016 -0.010555 -0.000563 6 C 0.397079 0.387640 -0.055818 0.000218 -0.018454 0.000461 7 H 0.474390 -0.024085 -0.006387 0.000398 0.000460 -0.000005 8 H -0.024085 0.471782 0.001084 -0.000016 0.000187 -0.000011 9 C -0.006387 0.001084 5.303743 0.407694 0.438448 -0.049721 10 H 0.000398 -0.000016 0.407694 0.468752 -0.042387 0.002275 11 C 0.000460 0.000187 0.438448 -0.042387 5.373198 0.397081 12 H -0.000005 -0.000011 -0.049721 0.002275 0.397081 0.474380 13 H -0.000011 0.000000 -0.044483 -0.002379 0.387641 -0.024077 14 C -0.021007 -0.010552 0.438447 -0.042385 -0.112846 0.000556 15 H 0.000959 -0.000564 -0.049723 0.002274 0.000555 0.001854 16 H -0.000564 -0.000292 -0.044482 -0.002379 0.003386 -0.000042 13 14 15 16 1 C 0.001084 -0.055811 -0.006387 0.001084 2 H -0.000016 0.000218 0.000398 -0.000016 3 C -0.010556 -0.018451 0.000461 0.000187 4 H -0.000563 0.000461 -0.000005 -0.000011 5 H -0.000292 0.000187 -0.000011 0.000000 6 C 0.000187 0.093309 -0.021011 -0.010554 7 H -0.000011 -0.021007 0.000959 -0.000564 8 H 0.000000 -0.010552 -0.000564 -0.000292 9 C -0.044483 0.438447 -0.049723 -0.044482 10 H -0.002379 -0.042385 0.002274 -0.002379 11 C 0.387641 -0.112846 0.000555 0.003386 12 H -0.024077 0.000556 0.001854 -0.000042 13 H 0.471762 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373181 0.397078 0.387640 15 H -0.000042 0.397078 0.474406 -0.024077 16 H -0.000062 0.387640 -0.024077 0.471762 Mulliken charges: 1 1 C -0.225011 2 H 0.207322 3 C -0.433421 4 H 0.223832 5 H 0.218423 6 C -0.433415 7 H 0.223847 8 H 0.218410 9 C -0.225014 10 H 0.207324 11 C -0.433420 12 H 0.223856 13 H 0.218422 14 C -0.433410 15 H 0.223834 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008834 6 C 0.008843 9 C -0.017690 11 C 0.008858 14 C 0.008844 APT charges: 1 1 C -0.212509 2 H 0.027443 3 C 0.084261 4 H -0.009738 5 H 0.018026 6 C 0.084207 7 H -0.009721 8 H 0.018015 9 C -0.212518 10 H 0.027448 11 C 0.084208 12 H -0.009713 13 H 0.018029 14 C 0.084267 15 H -0.009728 16 H 0.018023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185066 3 C 0.092548 6 C 0.092502 9 C -0.185070 11 C 0.092524 14 C 0.092562 Electronic spatial extent (au): = 569.8738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6416 ZZ= -36.8767 XY= 0.0023 XZ= 2.0253 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3231 ZZ= 2.0880 XY= 0.0023 XZ= 2.0253 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0007 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0006 XXZ= 0.0004 XZZ= -0.0001 YZZ= 0.0006 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6269 YYYY= -308.2277 ZZZZ= -86.4933 XXXY= 0.0151 XXXZ= 13.2347 YYYX= 0.0058 YYYZ= -0.0010 ZZZX= 2.6536 ZZZY= -0.0001 XXYY= -111.4808 XXZZ= -73.4601 YYZZ= -68.8238 XXYZ= -0.0011 YYXZ= 4.0256 ZZXY= -0.0001 N-N= 2.317624360932D+02 E-N=-1.001865757739D+03 KE= 2.312269318316D+02 Exact polarizability: 64.161 0.002 70.938 5.805 -0.002 49.763 Approx polarizability: 63.871 0.002 69.187 7.400 -0.002 45.876 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 --- -817.9086 -3.1088 -2.3342 -1.5206 0.0004 0.0004 Low frequencies --- 0.0008 209.5140 396.0612 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0505769 2.5572647 0.4528141 Diagonal vibrational hyperpolarizability: 0.0016922 -0.0009376 -0.0014843 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 -- -817.9086 209.5140 396.0612 Red. masses -- 9.8852 2.2189 6.7658 Frc consts -- 3.8962 0.0574 0.6253 IR Inten -- 5.8669 1.5750 0.0000 Raman Activ -- 0.0000 0.0000 16.8936 Depolar (P) -- 0.4549 0.4456 0.3844 Depolar (U) -- 0.6253 0.6165 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2312 421.9852 497.0320 Red. masses -- 4.3764 1.9981 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0000 6.3592 0.0000 Raman Activ -- 17.2130 0.0000 3.8796 Depolar (P) -- 0.7500 0.7473 0.5422 Depolar (U) -- 0.8571 0.8554 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0724 574.8129 876.1988 Red. masses -- 1.5774 2.6372 1.6032 Frc consts -- 0.2592 0.5134 0.7252 IR Inten -- 1.2921 0.0000 171.8565 Raman Activ -- 0.0000 36.2221 0.0032 Depolar (P) -- 0.7284 0.7495 0.7217 Depolar (U) -- 0.8429 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6618 905.3269 909.6646 Red. masses -- 1.3914 1.1816 1.1448 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0561 30.2082 0.0000 Raman Activ -- 9.7495 0.0000 0.7401 Depolar (P) -- 0.7221 0.7445 0.7500 Depolar (U) -- 0.8386 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 5 1 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.26 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1692 1087.1668 1097.1343 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7940 1.3559 0.9030 IR Inten -- 3.4772 0.0000 38.3903 Raman Activ -- 0.0000 36.4584 0.0000 Depolar (P) -- 0.1916 0.1282 0.1355 Depolar (U) -- 0.3216 0.2272 0.2387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 13 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4607 1135.3553 1137.3620 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7605 1.2931 0.7821 IR Inten -- 0.0000 4.2988 2.7761 Raman Activ -- 3.5598 0.0000 0.0000 Depolar (P) -- 0.7500 0.7140 0.4903 Depolar (U) -- 0.8571 0.8332 0.6580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.23 -0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.06 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9753 1222.0114 1247.4284 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9893 12.6305 7.7122 Depolar (P) -- 0.6651 0.0865 0.7500 Depolar (U) -- 0.7989 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 5 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2142 1367.8944 1391.5336 Red. masses -- 1.3422 1.4594 1.8718 Frc consts -- 1.2699 1.6089 2.1355 IR Inten -- 6.2039 2.9411 0.0000 Raman Activ -- 0.0000 0.0000 23.8894 Depolar (P) -- 0.5143 0.4352 0.2109 Depolar (U) -- 0.6793 0.6064 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9267 1414.4112 1575.2502 Red. masses -- 1.3654 1.9619 1.4006 Frc consts -- 1.6038 2.3124 2.0477 IR Inten -- 0.0000 1.1719 4.9068 Raman Activ -- 26.1059 0.0002 0.0000 Depolar (P) -- 0.7500 0.7441 0.6598 Depolar (U) -- 0.8571 0.8533 0.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9826 1677.7321 1679.4605 Red. masses -- 1.2440 1.4322 1.2232 Frc consts -- 1.8904 2.3752 2.0327 IR Inten -- 0.0000 0.2015 11.5189 Raman Activ -- 18.3027 0.0001 0.0003 Depolar (P) -- 0.7500 0.7468 0.7455 Depolar (U) -- 0.8571 0.8550 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 5 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 -0.07 0.32 -0.05 13 1 -0.07 -0.19 -0.29 -0.01 0.08 0.30 0.07 0.15 0.32 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.33 0.03 -0.08 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.7102 1732.0116 3299.1854 Red. masses -- 1.2185 2.5170 1.0604 Frc consts -- 2.0280 4.4488 6.8006 IR Inten -- 0.0002 0.0000 18.9830 Raman Activ -- 18.7616 3.3201 0.0989 Depolar (P) -- 0.7470 0.7500 0.7370 Depolar (U) -- 0.8552 0.8571 0.8486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 5 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.31 -0.16 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.26 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 13 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.10 0.30 -0.16 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.28 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.12 -0.34 -0.18 34 35 36 A A A Frequencies -- 3299.6772 3303.9891 3306.0499 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0379 0.0035 42.1477 Raman Activ -- 48.7194 148.7217 0.0110 Depolar (P) -- 0.7468 0.2698 0.3928 Depolar (U) -- 0.8550 0.4249 0.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.06 0.01 -0.34 0.04 -0.01 0.22 0.06 -0.02 0.33 5 1 0.12 0.34 0.18 -0.10 -0.28 -0.15 -0.11 -0.31 -0.16 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.30 0.04 0.01 0.24 -0.06 -0.02 -0.33 8 1 -0.10 0.30 -0.16 -0.11 0.31 -0.16 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 -0.01 0.00 -0.02 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 13 1 0.11 -0.33 0.17 0.10 -0.30 0.16 0.11 -0.32 0.17 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 -0.04 0.01 -0.22 0.05 -0.02 0.33 16 1 -0.11 -0.31 -0.17 0.10 0.29 0.15 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8635 3319.4497 3372.4731 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4692 IR Inten -- 26.5894 0.0003 6.2599 Raman Activ -- 0.0026 320.2926 0.0054 Depolar (P) -- 0.1488 0.1412 0.6047 Depolar (U) -- 0.2590 0.2475 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 5 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 0.06 0.03 0.35 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 -0.01 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.35 13 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.37 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 40 41 42 A A A Frequencies -- 3377.9938 3378.5865 3382.9962 Red. masses -- 1.1144 1.1137 1.1122 Frc consts -- 7.4921 7.4904 7.4994 IR Inten -- 0.0007 0.0021 43.2846 Raman Activ -- 119.0117 99.0229 0.0052 Depolar (P) -- 0.6574 0.7251 0.7499 Depolar (U) -- 0.7933 0.8407 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 2 1 0.06 0.00 0.14 0.03 0.00 0.07 -0.06 0.00 -0.16 3 6 -0.02 -0.03 -0.06 0.01 0.01 0.02 0.01 0.02 0.04 4 1 0.08 -0.04 0.48 -0.02 0.01 -0.18 -0.06 0.03 -0.36 5 1 0.13 0.38 0.18 -0.04 -0.12 -0.06 -0.09 -0.27 -0.13 6 6 -0.01 0.01 -0.02 -0.02 0.03 -0.06 0.01 -0.02 0.04 7 1 0.03 0.01 0.15 0.08 0.04 0.49 -0.06 -0.03 -0.37 8 1 0.04 -0.13 0.06 0.13 -0.37 0.18 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.06 0.00 -0.14 -0.03 0.00 -0.07 -0.06 0.00 -0.16 11 6 0.01 -0.01 0.02 0.02 -0.03 0.06 0.01 -0.02 0.04 12 1 -0.03 -0.01 -0.15 -0.08 -0.04 -0.49 -0.06 -0.03 -0.37 13 1 -0.04 0.14 -0.07 -0.13 0.37 -0.18 -0.09 0.28 -0.13 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.01 0.02 0.04 15 1 -0.08 0.04 -0.47 0.03 -0.01 0.19 -0.05 0.03 -0.35 16 1 -0.13 -0.38 -0.18 0.04 0.13 0.06 -0.09 -0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13095 447.38289 730.15681 X 0.99990 0.00014 0.01382 Y -0.00014 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59069 4.03400 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.2 (Joules/Mol) 95.77275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.84 603.18 607.14 715.12 (Kelvin) 759.78 827.03 1260.65 1261.32 1302.56 1308.80 1466.36 1564.19 1578.53 1593.39 1633.52 1636.41 1676.14 1758.20 1794.77 1823.24 1968.09 2002.10 2031.45 2035.02 2266.43 2310.65 2413.88 2416.37 2418.16 2491.98 4746.79 4747.49 4753.70 4756.66 4772.22 4775.94 4852.23 4860.17 4861.03 4867.37 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 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 0.812723D-57 -57.090058 -131.454715 Total V=0 0.129352D+14 13.111774 30.190976 Vib (Bot) 0.216762D-69 -69.664018 -160.407329 Vib (Bot) 1 0.948170D+00 -0.023114 -0.053221 Vib (Bot) 2 0.451316D+00 -0.345519 -0.795588 Vib (Bot) 3 0.419083D+00 -0.377700 -0.869687 Vib (Bot) 4 0.415471D+00 -0.381459 -0.878342 Vib (Bot) 5 0.331539D+00 -0.479465 -1.104009 Vib (Bot) 6 0.303398D+00 -0.517988 -1.192711 Vib (Bot) 7 0.266475D+00 -0.574344 -1.322476 Vib (V=0) 0.344996D+01 0.537814 1.238363 Vib (V=0) 1 0.157193D+01 0.196432 0.452302 Vib (V=0) 2 0.117356D+01 0.069506 0.160044 Vib (V=0) 3 0.115240D+01 0.061605 0.141850 Vib (V=0) 4 0.115009D+01 0.060732 0.139840 Vib (V=0) 5 0.109993D+01 0.041366 0.095248 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108163 11.761979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009657 -0.000019916 -0.000030536 2 1 0.000004633 0.000003161 -0.000000313 3 6 0.000000312 0.000007952 0.000053865 4 1 -0.000001286 0.000001917 -0.000026175 5 1 -0.000000042 0.000001248 -0.000003107 6 6 0.000023286 -0.000009882 -0.000016791 7 1 -0.000009911 0.000010345 0.000031855 8 1 -0.000000241 -0.000000367 -0.000002171 9 6 0.000012107 -0.000000237 0.000023592 10 1 -0.000005075 -0.000001300 -0.000001991 11 6 -0.000007522 0.000009452 0.000028008 12 1 0.000002341 -0.000001725 -0.000036361 13 1 -0.000002925 0.000001789 -0.000002811 14 6 0.000003582 -0.000008933 -0.000049364 15 1 -0.000006055 0.000005511 0.000034677 16 1 -0.000003547 0.000000985 -0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053865 RMS 0.000017139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036122 RMS 0.000007955 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00547 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03080 0.04509 0.04662 Eigenvalues --- 0.04988 0.05231 0.06164 0.06299 0.06413 Eigenvalues --- 0.06667 0.06715 0.06840 0.07155 0.08323 Eigenvalues --- 0.08363 0.08703 0.10413 0.12713 0.13931 Eigenvalues --- 0.16256 0.17257 0.18086 0.36657 0.38833 Eigenvalues --- 0.38928 0.39059 0.39132 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39822 0.39824 0.47163 Eigenvalues --- 0.51476 0.54401 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R3 R12 1 0.55166 -0.55166 -0.14748 0.14748 0.14747 R2 D36 D5 D42 D11 1 -0.14747 0.11267 0.11265 0.11265 0.11264 Angle between quadratic step and forces= 68.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011479 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62531 0.00002 0.00000 0.00002 0.00002 2.62534 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81781 0.00000 0.00000 0.00026 0.00026 3.81806 R7 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 3.81788 0.00001 0.00000 0.00018 0.00018 3.81806 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62534 0.00001 0.00000 0.00000 0.00000 2.62534 R12 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R13 2.02993 0.00004 0.00000 0.00009 0.00009 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A3 2.10320 0.00000 0.00000 -0.00006 -0.00006 2.10314 A4 2.07468 0.00001 0.00000 0.00007 0.00007 2.07474 A5 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A6 1.77766 0.00000 0.00000 -0.00004 -0.00004 1.77762 A7 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A8 1.68324 0.00000 0.00000 -0.00008 -0.00008 1.68316 A9 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A10 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A11 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A12 1.77773 0.00000 0.00000 -0.00010 -0.00010 1.77762 A13 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A14 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A17 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A18 2.10319 0.00000 0.00000 -0.00005 -0.00005 2.10314 A19 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A20 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A21 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A22 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A23 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A24 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A26 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A27 1.75526 0.00000 0.00000 0.00003 0.00003 1.75528 A28 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A29 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A30 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87103 D2 -0.31575 0.00000 0.00000 0.00019 0.00019 -0.31556 D3 1.59214 0.00000 0.00000 0.00011 0.00011 1.59224 D4 0.62525 -0.00001 0.00000 -0.00022 -0.00022 0.62503 D5 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D6 -1.19475 -0.00001 0.00000 -0.00012 -0.00012 -1.19487 D7 2.87090 0.00000 0.00000 0.00014 0.00014 2.87103 D8 0.31561 0.00000 0.00000 -0.00004 -0.00004 0.31556 D9 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D10 -0.62538 0.00001 0.00000 0.00035 0.00035 -0.62503 D11 3.10251 0.00000 0.00000 0.00017 0.00017 3.10268 D12 1.19466 0.00000 0.00000 0.00021 0.00021 1.19487 D13 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D14 -1.15847 0.00001 0.00000 0.00008 0.00008 -1.15839 D15 3.10448 0.00000 0.00000 0.00006 0.00006 3.10453 D16 -1.15836 0.00000 0.00000 -0.00003 -0.00003 -1.15839 D17 3.00686 0.00000 0.00000 0.00004 0.00004 3.00690 D18 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D19 3.10457 0.00000 0.00000 -0.00004 -0.00004 3.10453 D20 0.98660 0.00000 0.00000 0.00004 0.00004 0.98664 D21 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D22 -0.95927 0.00000 0.00000 -0.00023 -0.00023 -0.95950 D23 1.15866 0.00000 0.00000 -0.00027 -0.00027 1.15839 D24 -3.10430 0.00000 0.00000 -0.00023 -0.00023 -3.10453 D25 1.15876 -0.00001 0.00000 -0.00036 -0.00036 1.15839 D26 -3.00650 -0.00001 0.00000 -0.00040 -0.00040 -3.00690 D27 -0.98628 0.00000 0.00000 -0.00036 -0.00036 -0.98664 D28 -3.10426 0.00000 0.00000 -0.00027 -0.00027 -3.10453 D29 -0.98633 0.00000 0.00000 -0.00031 -0.00031 -0.98664 D30 1.03389 0.00000 0.00000 -0.00027 -0.00027 1.03362 D31 1.59211 0.00000 0.00000 0.00014 0.00014 1.59224 D32 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D33 -0.31567 0.00000 0.00000 0.00010 0.00010 -0.31556 D34 -1.19478 0.00000 0.00000 -0.00010 -0.00010 -1.19487 D35 0.62521 0.00000 0.00000 -0.00018 -0.00018 0.62503 D36 -3.10256 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D37 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D38 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D39 0.31559 0.00000 0.00000 -0.00002 -0.00002 0.31556 D40 1.19465 0.00001 0.00000 0.00022 0.00022 1.19487 D41 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D42 3.10247 0.00001 0.00000 0.00021 0.00021 3.10268 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.774064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1896 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1861 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5043 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8703 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.008 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8525 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.817 -DE/DX = 0.0 ! ! A8 A(4,3,11) 96.4426 -DE/DX = 0.0 ! ! A9 A(5,3,11) 100.5727 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8792 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0033 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8563 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8134 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4401 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5704 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1872 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1887 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5039 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8541 -DE/DX = 0.0 ! ! A20 A(3,11,12) 96.4389 -DE/DX = 0.0 ! ! A21 A(3,11,13) 100.5681 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8771 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0041 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8179 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8544 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4368 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5687 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8756 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0068 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4988 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0912 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2226 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8242 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7682 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4544 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4904 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.083 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2285 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8319 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7607 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4491 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9754 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -66.3754 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 177.8734 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -66.3691 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 172.2801 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.529 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 177.8788 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5281 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -59.2231 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9622 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3865 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8636 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3918 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2595 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5096 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.861 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5123 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2376 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2211 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.5014 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0865 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4558 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8217 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7634 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.228 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4974 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0818 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4487 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.826 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|AS11511|03-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,1.41248,-0.000316,-0.277597|H,1.804256,-0. 000405,-1.279579|C,0.97727,1.205944,0.256782|H,0.823112,1.277798,1.317 512|H,1.301284,2.125463,-0.198469|C,0.976692,-1.206422,0.256698|H,0.82 2585,-1.278472,1.317342|H,1.300219,-2.126017,-0.198759|C,-1.41249,0.00 037,0.277598|H,-1.80425,0.000542,1.279588|C,-0.976655,1.20641,-0.25680 7|H,-0.822407,1.278273,-1.317436|H,-1.300166,2.126066,0.198533|C,-0.97 7329,-1.205956,-0.256687|H,-0.823182,-1.278008,-1.317416|H,-1.301259,- 2.125414,0.198757||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225| RMSD=2.220e-009|RMSF=1.714e-005|ZeroPoint=0.1526236|Thermal=0.157983|D 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:56:39 2013.