Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1412. 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 28-Nov-2014 ****************************************** %chk=C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=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=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=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=20,26=3/3(-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 -0.37161 1.16148 1.07015 C -0.37161 -0.18247 1.38973 C 0.69187 -1.0042 1.0701 C 0.69187 -1.0042 -1.0701 C -0.37161 -0.18247 -1.38973 C -0.37161 1.16148 -1.07015 H -1.24152 1.75656 1.27619 H -1.32458 -0.65046 1.56707 H -1.32458 -0.65046 -1.56707 H 0.55724 1.70052 -1.09614 H -1.24152 1.75656 -1.27619 H 0.55724 1.70052 1.09614 H 0.63058 -2.05647 1.27576 H 1.68642 -0.59901 1.09614 H 1.68642 -0.59901 -1.09614 H 0.63058 -2.05647 -1.27576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6498 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8539 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0613 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3862 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6899 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6799 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4579 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4557 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3776 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6433 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8652 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0401 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3889 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6944 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3776 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3889 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0401 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8652 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6433 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6944 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6799 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4557 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4579 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3759 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3862 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0613 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8539 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6498 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6899 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.773 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.858 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0131 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3821 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3996 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9694 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.128 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3747 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3747 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4973 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.128 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4973 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7739 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9857 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4066 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8576 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3542 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9619 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1408 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3592 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3592 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1408 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7739 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8576 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4066 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9619 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9857 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3542 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.773 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3996 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0131 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.858 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9694 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3821 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070151 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070151 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056468 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056468 -1.275757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803035 2.140210 0.000000 5 C 2.803070 2.779453 2.803035 1.381445 0.000000 6 C 2.140301 2.803070 3.225191 2.412709 1.381424 7 H 1.073926 2.128254 3.376724 4.106691 3.409356 8 H 2.106697 1.076382 2.106692 3.338540 3.141618 9 H 3.338586 3.141618 3.338540 2.106692 1.076382 10 H 2.417877 3.253911 3.467888 2.708195 2.120048 11 H 2.572196 3.409356 4.106691 3.376724 2.128254 12 H 1.074242 2.120048 2.708195 3.467888 3.253911 13 H 3.376663 2.128202 1.073925 2.571787 3.408968 14 H 2.708408 2.120184 1.074237 2.417837 3.254003 15 H 3.468087 3.254003 2.417837 1.074237 2.120184 16 H 4.106442 3.408968 2.571787 1.073925 2.128202 6 7 8 9 10 6 C 0.000000 7 H 2.572196 0.000000 8 H 3.338586 2.425946 0.000000 9 H 2.106697 3.726222 3.134130 0.000000 10 H 1.074242 2.977690 4.020068 3.047961 0.000000 11 H 1.073926 2.552387 3.726222 2.425946 1.808617 12 H 2.417877 1.808617 3.047961 4.020068 2.192277 13 H 4.106442 4.247816 2.425772 3.725741 4.443672 14 H 3.468087 3.762173 3.048030 4.020124 3.371791 15 H 2.708408 4.444041 4.020124 3.048030 2.561811 16 H 3.376663 4.955440 3.725741 2.425772 3.761994 11 12 13 14 15 11 H 0.000000 12 H 2.977690 0.000000 13 H 4.955440 3.761994 0.000000 14 H 4.444041 2.561811 1.808657 0.000000 15 H 3.762173 3.371791 2.977397 2.192286 0.000000 16 H 4.247816 4.443672 2.551514 2.977397 1.808657 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070151 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070151 7 1 0 -1.241524 1.756557 1.276194 8 1 0 -1.324575 -0.650455 1.567065 9 1 0 -1.324575 -0.650455 -1.567065 10 1 0 0.557235 1.700520 -1.096139 11 1 0 -1.241524 1.756557 -1.276194 12 1 0 0.557235 1.700520 1.096139 13 1 0 0.630581 -2.056468 1.275757 14 1 0 1.686417 -0.599007 1.096143 15 1 0 1.686417 -0.599007 -1.096143 16 1 0 0.630581 -2.056468 -1.275757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349482 3.7584416 2.3801498 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295606858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.540464605 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.26D-02 1.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.51D-02 5.59D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D-04 3.25D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.78D-06 2.30D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.49D-09 9.05D-06. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-12 3.70D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.02D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80358 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38163 -0.37376 -0.35303 -0.34427 Alpha occ. eigenvalues -- -0.33463 -0.23456 -0.20694 Alpha virt. eigenvalues -- 0.00100 0.02215 0.09750 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14516 0.14695 0.17900 0.18951 0.19803 Alpha virt. eigenvalues -- 0.20298 0.23939 0.24201 0.26939 0.33067 Alpha virt. eigenvalues -- 0.36952 0.41461 0.48178 0.50551 0.54226 Alpha virt. eigenvalues -- 0.55707 0.55979 0.57930 0.61232 0.62065 Alpha virt. eigenvalues -- 0.64043 0.64993 0.67848 0.72210 0.74152 Alpha virt. eigenvalues -- 0.78743 0.80567 0.84666 0.86292 0.88313 Alpha virt. eigenvalues -- 0.88544 0.89231 0.90483 0.91759 0.93642 Alpha virt. eigenvalues -- 0.95246 0.96988 0.99365 1.02561 1.13147 Alpha virt. eigenvalues -- 1.15342 1.22143 1.24571 1.29286 1.42462 Alpha virt. eigenvalues -- 1.52174 1.55513 1.56355 1.63377 1.66388 Alpha virt. eigenvalues -- 1.73482 1.77628 1.82339 1.86827 1.91867 Alpha virt. eigenvalues -- 1.97187 2.03263 2.05906 2.07526 2.10044 Alpha virt. eigenvalues -- 2.10195 2.17876 2.19789 2.27057 2.27201 Alpha virt. eigenvalues -- 2.32436 2.33687 2.38869 2.52128 2.53135 Alpha virt. eigenvalues -- 2.59518 2.61001 2.77423 2.82977 2.87298 Alpha virt. eigenvalues -- 2.92571 4.14231 4.27746 4.31847 4.40360 Alpha virt. eigenvalues -- 4.43180 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096525 0.575953 -0.041910 -0.025131 -0.029061 0.108736 2 C 0.575953 4.717849 0.575895 -0.029064 -0.050056 -0.029061 3 C -0.041910 0.575895 5.096563 0.108807 -0.029064 -0.025131 4 C -0.025131 -0.029064 0.108807 5.096563 0.575895 -0.041910 5 C -0.029061 -0.050056 -0.029064 0.575895 4.717849 0.575953 6 C 0.108736 -0.029061 -0.025131 -0.041910 0.575953 5.096525 7 H 0.366577 -0.025942 0.005720 0.000257 0.000407 -0.008862 8 H -0.056216 0.380607 -0.056210 0.000437 -0.001401 0.000435 9 H 0.000435 -0.001401 0.000437 -0.056210 0.380607 -0.056216 10 H -0.014675 -0.001679 0.001410 -0.009743 -0.035283 0.372689 11 H -0.008862 0.000407 0.000257 0.005720 -0.025942 0.366577 12 H 0.372689 -0.035283 -0.009743 0.001410 -0.001679 -0.014675 13 H 0.005720 -0.025943 0.366584 -0.008864 0.000407 0.000257 14 H -0.009743 -0.035267 0.372688 -0.014682 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014682 0.372688 -0.035267 -0.009743 16 H 0.000257 0.000407 -0.008864 0.366584 -0.025943 0.005720 7 8 9 10 11 12 1 C 0.366577 -0.056216 0.000435 -0.014675 -0.008862 0.372689 2 C -0.025942 0.380607 -0.001401 -0.001679 0.000407 -0.035283 3 C 0.005720 -0.056210 0.000437 0.001410 0.000257 -0.009743 4 C 0.000257 0.000437 -0.056210 -0.009743 0.005720 0.001410 5 C 0.000407 -0.001401 0.380607 -0.035283 -0.025942 -0.001679 6 C -0.008862 0.000435 -0.056216 0.372689 0.366577 -0.014675 7 H 0.567302 -0.007521 0.000077 0.001113 -0.002162 -0.042044 8 H -0.007521 0.619687 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619687 0.006186 -0.007521 -0.000072 10 H 0.001113 -0.000072 0.006186 0.574882 -0.042044 -0.005131 11 H -0.002162 0.000077 -0.007521 -0.042044 0.567302 0.001113 12 H -0.042044 0.006186 -0.000072 -0.005131 0.001113 0.574882 13 H -0.000240 -0.007525 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000226 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006184 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007525 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009743 0.001409 0.000257 2 C -0.025943 -0.035267 -0.001677 0.000407 3 C 0.366584 0.372688 -0.014682 -0.008864 4 C -0.008864 -0.014682 0.372688 0.366584 5 C 0.000407 -0.001677 -0.035267 -0.025943 6 C 0.000257 0.001409 -0.009743 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007525 0.006184 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006184 -0.007525 10 H -0.000011 -0.000226 0.005328 -0.000053 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005328 -0.000226 -0.000011 13 H 0.567292 -0.042040 0.001114 -0.002168 14 H -0.042040 0.574852 -0.005133 0.001114 15 H 0.001114 -0.005133 0.574852 -0.042040 16 H -0.002168 0.001114 -0.042040 0.567292 Mulliken charges: 1 1 C -0.342701 2 C -0.015744 3 C -0.342756 4 C -0.342756 5 C -0.015744 6 C -0.342701 7 H 0.145385 8 H 0.115784 9 H 0.115784 10 H 0.147308 11 H 0.145385 12 H 0.147308 13 H 0.145395 14 H 0.147328 15 H 0.147328 16 H 0.145395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050008 2 C 0.100040 3 C -0.050033 4 C -0.050033 5 C 0.100040 6 C -0.050008 APT charges: 1 1 C -0.861229 2 C -0.425445 3 C -0.861155 4 C -0.861155 5 C -0.425445 6 C -0.861229 7 H 0.496171 8 H 0.400094 9 H 0.400094 10 H 0.377721 11 H 0.496171 12 H 0.377721 13 H 0.496065 14 H 0.377778 15 H 0.377778 16 H 0.496065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012663 2 C -0.025352 3 C 0.012688 4 C 0.012688 5 C -0.025352 6 C 0.012663 Electronic spatial extent (au): = 585.5583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0508 Y= 0.0245 Z= 0.0000 Tot= 0.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4847 YY= -35.5238 ZZ= -42.6490 XY= 0.0253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4011 YY= 2.3620 ZZ= -4.7631 XY= 0.0253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= -1.6021 ZZZ= 0.0000 XYY= -0.3954 XXY= 1.4101 XXZ= 0.0000 XZZ= -1.9449 YZZ= -0.9519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2067 YYYY= -270.6061 ZZZZ= -413.3844 XXXY= 43.9545 XXXZ= 0.0000 YYYX= 42.3633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6935 XXZZ= -83.3715 YYZZ= -108.0390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9600 N-N= 2.288295606858D+02 E-N=-1.000078930672D+03 KE= 2.325253219505D+02 Symmetry A' KE= 1.161677775392D+02 Symmetry A" KE= 1.163575444114D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.161 -21.243 122.992 0.000 0.000 117.745 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.001943458 0.001405058 -0.002647059 2 6 0.001985108 0.000935569 0.009715867 3 6 -0.000115176 -0.002414004 -0.002486685 4 6 -0.000115176 -0.002414004 0.002486685 5 6 0.001985108 0.000935569 -0.009715867 6 6 -0.001943458 0.001405058 0.002647059 7 1 -0.007046589 0.005732637 0.002874056 8 1 -0.009178462 -0.004488762 0.000963669 9 1 -0.009178462 -0.004488762 -0.000963669 10 1 0.007571546 0.004890072 -0.000770208 11 1 -0.007046589 0.005732637 -0.002874056 12 1 0.007571546 0.004890072 0.000770208 13 1 0.000235606 -0.009082645 0.002885540 14 1 0.008491425 0.003022075 0.000718108 15 1 0.008491425 0.003022075 -0.000718108 16 1 0.000235606 -0.009082645 -0.002885540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009715867 RMS 0.004892850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012937592 RMS 0.004354005 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 --- -0.03727 0.00245 0.00765 0.00924 0.01293 Eigenvalues --- 0.01474 0.02532 0.02668 0.03206 0.03329 Eigenvalues --- 0.03981 0.04143 0.04421 0.05100 0.05432 Eigenvalues --- 0.05571 0.05597 0.05679 0.05890 0.06205 Eigenvalues --- 0.07215 0.07270 0.08435 0.10978 0.11032 Eigenvalues --- 0.12232 0.13602 0.18819 0.37736 0.37990 Eigenvalues --- 0.38212 0.38340 0.38594 0.38817 0.38877 Eigenvalues --- 0.38879 0.38888 0.39100 0.40951 0.46125 Eigenvalues --- 0.46428 0.54991 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 0.56756 -0.56498 0.12101 -0.12101 -0.12072 D21 D5 D38 D33 D18 1 0.12072 0.11922 -0.11922 -0.11817 0.11817 RFO step: Lambda0=2.059316676D-07 Lambda=-4.87263425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02821560 RMS(Int)= 0.00011521 Iteration 2 RMS(Cart)= 0.00010441 RMS(Int)= 0.00003699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003699 ClnCor: largest displacement from symmetrization is 8.65D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.01294 0.00000 0.02238 0.02238 2.63289 R2 4.04458 0.00634 0.00000 0.08811 0.08811 4.13269 R3 2.02943 0.00944 0.00000 0.02371 0.02371 2.05313 R4 2.03002 0.00902 0.00000 0.02288 0.02288 2.05290 R5 2.61055 0.01291 0.00000 0.02277 0.02277 2.63333 R6 2.03407 0.01024 0.00000 0.02637 0.02637 2.06044 R7 4.04441 0.00645 0.00000 0.08560 0.08560 4.13001 R8 2.02942 0.00944 0.00000 0.02371 0.02371 2.05313 R9 2.03001 0.00902 0.00000 0.02291 0.02291 2.05292 R10 2.61055 0.01291 0.00000 0.02277 0.02277 2.63333 R11 2.03001 0.00902 0.00000 0.02291 0.02291 2.05292 R12 2.02942 0.00944 0.00000 0.02371 0.02371 2.05313 R13 2.61051 0.01294 0.00000 0.02238 0.02238 2.63289 R14 2.03407 0.01024 0.00000 0.02637 0.02637 2.06044 R15 2.03002 0.00902 0.00000 0.02288 0.02288 2.05290 R16 2.02943 0.00944 0.00000 0.02371 0.02371 2.05313 A1 1.80425 0.00061 0.00000 0.00517 0.00510 1.80935 A2 2.08828 -0.00014 0.00000 -0.00018 -0.00028 2.08801 A3 2.07439 -0.00009 0.00000 -0.00009 -0.00009 2.07431 A4 1.76385 0.00089 0.00000 0.01459 0.01459 1.77844 A5 1.59499 -0.00046 0.00000 -0.00909 -0.00907 1.58592 A6 2.00172 -0.00033 0.00000 -0.00569 -0.00566 1.99606 A7 2.12372 0.00032 0.00000 0.00662 0.00658 2.13030 A8 2.05003 -0.00033 0.00000 -0.00508 -0.00509 2.04494 A9 2.04999 -0.00031 0.00000 -0.00491 -0.00491 2.04507 A10 1.80428 0.00059 0.00000 0.00563 0.00556 1.80984 A11 2.08817 -0.00012 0.00000 -0.00016 -0.00028 2.08789 A12 2.07459 -0.00010 0.00000 -0.00058 -0.00058 2.07401 A13 1.76348 0.00090 0.00000 0.01510 0.01509 1.77857 A14 1.59504 -0.00049 0.00000 -0.00897 -0.00894 1.58609 A15 2.00179 -0.00033 0.00000 -0.00579 -0.00576 1.99604 A16 1.80428 0.00059 0.00000 0.00563 0.00556 1.80984 A17 1.59504 -0.00049 0.00000 -0.00897 -0.00894 1.58609 A18 1.76348 0.00090 0.00000 0.01510 0.01509 1.77857 A19 2.07459 -0.00010 0.00000 -0.00058 -0.00058 2.07401 A20 2.08817 -0.00012 0.00000 -0.00016 -0.00028 2.08789 A21 2.00179 -0.00033 0.00000 -0.00579 -0.00576 1.99604 A22 2.12372 0.00032 0.00000 0.00662 0.00658 2.13030 A23 2.04999 -0.00031 0.00000 -0.00491 -0.00491 2.04507 A24 2.05003 -0.00033 0.00000 -0.00508 -0.00509 2.04494 A25 1.80425 0.00061 0.00000 0.00517 0.00510 1.80935 A26 1.59499 -0.00046 0.00000 -0.00909 -0.00907 1.58592 A27 1.76385 0.00089 0.00000 0.01459 0.01459 1.77844 A28 2.07439 -0.00009 0.00000 -0.00009 -0.00009 2.07431 A29 2.08828 -0.00014 0.00000 -0.00018 -0.00028 2.08801 A30 2.00172 -0.00033 0.00000 -0.00569 -0.00566 1.99606 D1 1.13050 -0.00142 0.00000 -0.01508 -0.01509 1.11541 D2 -1.63813 -0.00036 0.00000 -0.00375 -0.00375 -1.64188 D3 3.07201 0.00005 0.00000 0.00664 0.00662 3.07863 D4 0.30337 0.00110 0.00000 0.01797 0.01796 0.32133 D5 -0.60039 -0.00120 0.00000 -0.00733 -0.00732 -0.60771 D6 2.91417 -0.00015 0.00000 0.00400 0.00401 2.91818 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09663 0.00013 0.00000 0.00186 0.00189 -2.09474 D9 2.17075 0.00047 0.00000 0.00803 0.00810 2.17885 D10 -2.17075 -0.00047 0.00000 -0.00803 -0.00810 -2.17885 D11 2.01581 -0.00034 0.00000 -0.00616 -0.00622 2.00959 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09663 -0.00013 0.00000 -0.00186 -0.00189 2.09474 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01581 0.00034 0.00000 0.00616 0.00622 -2.00959 D16 -1.13052 0.00143 0.00000 0.01485 0.01486 -1.11565 D17 -3.07153 -0.00005 0.00000 -0.00783 -0.00781 -3.07933 D18 0.60051 0.00117 0.00000 0.00736 0.00735 0.60786 D19 1.63812 0.00036 0.00000 0.00349 0.00349 1.64162 D20 -0.30289 -0.00111 0.00000 -0.01919 -0.01918 -0.32206 D21 -2.91404 0.00011 0.00000 -0.00401 -0.00402 -2.91805 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 -0.00014 0.00000 -0.00226 -0.00229 2.09456 D24 -2.17048 -0.00048 0.00000 -0.00843 -0.00852 -2.17899 D25 2.17048 0.00048 0.00000 0.00843 0.00852 2.17899 D26 -2.01586 0.00034 0.00000 0.00617 0.00623 -2.00963 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 0.00014 0.00000 0.00226 0.00229 -2.09456 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 -0.00034 0.00000 -0.00617 -0.00623 2.00963 D31 1.13052 -0.00143 0.00000 -0.01485 -0.01486 1.11565 D32 -1.63812 -0.00036 0.00000 -0.00349 -0.00349 -1.64162 D33 -0.60051 -0.00117 0.00000 -0.00736 -0.00735 -0.60786 D34 2.91404 -0.00011 0.00000 0.00401 0.00402 2.91805 D35 3.07153 0.00005 0.00000 0.00783 0.00781 3.07933 D36 0.30289 0.00111 0.00000 0.01919 0.01918 0.32206 D37 -1.13050 0.00142 0.00000 0.01508 0.01509 -1.11541 D38 0.60039 0.00120 0.00000 0.00733 0.00732 0.60771 D39 -3.07201 -0.00005 0.00000 -0.00664 -0.00662 -3.07863 D40 1.63813 0.00036 0.00000 0.00375 0.00375 1.64188 D41 -2.91417 0.00015 0.00000 -0.00400 -0.00401 -2.91818 D42 -0.30337 -0.00110 0.00000 -0.01797 -0.01796 -0.32133 Item Value Threshold Converged? Maximum Force 0.012938 0.000450 NO RMS Force 0.004354 0.000300 NO Maximum Displacement 0.077953 0.001800 NO RMS Displacement 0.028222 0.001200 NO Predicted change in Energy=-2.503863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378487 1.172137 1.093464 2 6 0 -0.369935 -0.181646 1.422692 3 6 0 0.696021 -1.016338 1.092754 4 6 0 0.696021 -1.016338 -1.092754 5 6 0 -0.369935 -0.181646 -1.422692 6 6 0 -0.378487 1.172137 -1.093464 7 1 0 -1.254884 1.773953 1.317445 8 1 0 -1.334570 -0.655193 1.607277 9 1 0 -1.334570 -0.655193 -1.607277 10 1 0 0.558572 1.721507 -1.109898 11 1 0 -1.254884 1.773953 -1.317445 12 1 0 0.558572 1.721507 1.109898 13 1 0 0.636392 -2.077767 1.316878 14 1 0 1.703669 -0.610697 1.109371 15 1 0 1.703669 -0.610697 -1.109371 16 1 0 0.636392 -2.077767 -1.316878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.438030 1.393496 0.000000 4 C 3.274681 2.856648 2.185508 0.000000 5 C 2.857244 2.845383 2.856648 1.393496 0.000000 6 C 2.186928 2.857244 3.274681 2.438030 1.393267 7 H 1.086472 2.149088 3.412073 4.171428 3.480783 8 H 2.125379 1.090338 2.125667 3.397630 3.214884 9 H 3.398122 3.214884 3.397630 2.125667 1.090338 10 H 2.456561 3.301231 3.516584 2.741346 2.140551 11 H 2.634907 3.480783 4.171428 3.412073 2.149088 12 H 1.086350 2.140551 2.741346 3.516584 3.301231 13 H 3.412004 2.149224 1.086471 2.633726 3.480404 14 H 2.741191 2.140582 1.086358 2.455454 3.300797 15 H 3.516583 3.300797 2.455454 1.086358 2.140582 16 H 4.171523 3.480404 2.633726 1.086471 2.149224 6 7 8 9 10 6 C 0.000000 7 H 2.634907 0.000000 8 H 3.398122 2.447672 0.000000 9 H 2.125379 3.802775 3.214554 0.000000 10 H 1.086350 3.030407 4.076239 3.078973 0.000000 11 H 1.086472 2.634890 3.802775 2.447672 1.826048 12 H 2.456561 1.826048 3.078973 4.076239 2.219796 13 H 4.171523 4.290999 2.448007 3.802511 4.508856 14 H 3.516583 3.805639 3.079088 4.075911 3.416955 15 H 2.741191 4.508773 4.075911 3.079088 2.598158 16 H 3.412004 5.035109 3.802511 2.448007 3.805703 11 12 13 14 15 11 H 0.000000 12 H 3.030407 0.000000 13 H 5.035109 3.805703 0.000000 14 H 4.508773 2.598158 1.826043 0.000000 15 H 3.805639 3.416955 3.029531 2.218742 0.000000 16 H 4.290999 4.508856 2.633756 3.029531 1.826043 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177115 1.218996 1.093464 2 6 0 -0.411859 0.000015 1.422692 3 6 0 0.177115 -1.219034 1.092754 4 6 0 0.177115 -1.219034 -1.092754 5 6 0 -0.411859 0.000015 -1.422692 6 6 0 0.177115 1.218996 -1.093464 7 1 0 -0.344338 2.145463 1.317445 8 1 0 -1.486459 0.000082 1.607277 9 1 0 -1.486459 0.000082 -1.607277 10 1 0 1.260380 1.299144 -1.109898 11 1 0 -0.344338 2.145463 -1.317445 12 1 0 1.260380 1.299144 1.109898 13 1 0 -0.344212 -2.145536 1.316878 14 1 0 1.260398 -1.299014 1.109371 15 1 0 1.260398 -1.299014 -1.109371 16 1 0 -0.344212 -2.145536 -1.316878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489735 3.6097670 2.2994301 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7092590428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974071 0.000000 0.000000 0.226243 Ang= 26.15 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543055751 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000244216 -0.000116179 0.000457324 2 6 0.000433656 0.000241122 0.000717804 3 6 -0.000235731 -0.000121173 0.000295745 4 6 -0.000235731 -0.000121173 -0.000295745 5 6 0.000433656 0.000241122 -0.000717804 6 6 -0.000244216 -0.000116179 -0.000457324 7 1 -0.000269068 0.000290769 0.000252312 8 1 -0.000465977 -0.000242293 0.000001880 9 1 -0.000465977 -0.000242293 -0.000001880 10 1 0.000332547 0.000224563 -0.000005608 11 1 -0.000269068 0.000290769 -0.000252312 12 1 0.000332547 0.000224563 0.000005608 13 1 0.000069248 -0.000390575 0.000261178 14 1 0.000379541 0.000113767 0.000055046 15 1 0.000379541 0.000113767 -0.000055046 16 1 0.000069248 -0.000390575 -0.000261178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717804 RMS 0.000305813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065222 RMS 0.000247948 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03729 0.00245 0.00765 0.00897 0.01293 Eigenvalues --- 0.01476 0.02532 0.02668 0.03208 0.03329 Eigenvalues --- 0.03980 0.04142 0.04421 0.05100 0.05432 Eigenvalues --- 0.05570 0.05575 0.05679 0.05887 0.06205 Eigenvalues --- 0.07094 0.07270 0.08248 0.10978 0.11032 Eigenvalues --- 0.12232 0.13601 0.18799 0.37736 0.37856 Eigenvalues --- 0.38212 0.38340 0.38594 0.38817 0.38838 Eigenvalues --- 0.38879 0.38888 0.38891 0.40951 0.46121 Eigenvalues --- 0.46425 0.54747 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57106 0.56363 -0.12112 0.12112 0.12070 D21 D5 D38 D33 D18 1 -0.12070 -0.11940 0.11940 0.11813 -0.11813 RFO step: Lambda0=2.175543669D-07 Lambda=-6.45332201D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583183 RMS(Int)= 0.00001155 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00047 0.00000 0.00015 0.00015 2.63304 R2 4.13269 0.00107 0.00000 0.03099 0.03099 4.16368 R3 2.05313 0.00043 0.00000 0.00106 0.00106 2.05419 R4 2.05290 0.00040 0.00000 0.00102 0.00102 2.05392 R5 2.63333 0.00049 0.00000 -0.00038 -0.00038 2.63295 R6 2.06044 0.00052 0.00000 0.00155 0.00155 2.06199 R7 4.13001 0.00098 0.00000 0.03423 0.03423 4.16424 R8 2.05313 0.00043 0.00000 0.00106 0.00106 2.05419 R9 2.05292 0.00040 0.00000 0.00099 0.00099 2.05391 R10 2.63333 0.00049 0.00000 -0.00038 -0.00038 2.63295 R11 2.05292 0.00040 0.00000 0.00099 0.00099 2.05391 R12 2.05313 0.00043 0.00000 0.00106 0.00106 2.05419 R13 2.63289 0.00047 0.00000 0.00015 0.00015 2.63304 R14 2.06044 0.00052 0.00000 0.00155 0.00155 2.06199 R15 2.05290 0.00040 0.00000 0.00102 0.00102 2.05392 R16 2.05313 0.00043 0.00000 0.00106 0.00106 2.05419 A1 1.80935 0.00006 0.00000 -0.00261 -0.00261 1.80674 A2 2.08801 -0.00003 0.00000 0.00140 0.00139 2.08940 A3 2.07431 -0.00001 0.00000 0.00138 0.00136 2.07567 A4 1.77844 0.00015 0.00000 0.00088 0.00088 1.77932 A5 1.58592 -0.00010 0.00000 -0.00529 -0.00529 1.58064 A6 1.99606 -0.00003 0.00000 0.00082 0.00081 1.99687 A7 2.13030 0.00006 0.00000 0.00352 0.00351 2.13381 A8 2.04494 -0.00004 0.00000 -0.00042 -0.00043 2.04451 A9 2.04507 -0.00006 0.00000 -0.00059 -0.00060 2.04448 A10 1.80984 0.00008 0.00000 -0.00320 -0.00319 1.80664 A11 2.08789 -0.00003 0.00000 0.00157 0.00156 2.08945 A12 2.07401 -0.00001 0.00000 0.00176 0.00174 2.07575 A13 1.77857 0.00014 0.00000 0.00063 0.00063 1.77920 A14 1.58609 -0.00007 0.00000 -0.00555 -0.00555 1.58054 A15 1.99604 -0.00003 0.00000 0.00086 0.00085 1.99689 A16 1.80984 0.00008 0.00000 -0.00320 -0.00319 1.80664 A17 1.58609 -0.00007 0.00000 -0.00555 -0.00555 1.58054 A18 1.77857 0.00014 0.00000 0.00063 0.00063 1.77920 A19 2.07401 -0.00001 0.00000 0.00176 0.00174 2.07575 A20 2.08789 -0.00003 0.00000 0.00157 0.00156 2.08945 A21 1.99604 -0.00003 0.00000 0.00086 0.00085 1.99689 A22 2.13030 0.00006 0.00000 0.00352 0.00351 2.13381 A23 2.04507 -0.00006 0.00000 -0.00059 -0.00060 2.04448 A24 2.04494 -0.00004 0.00000 -0.00042 -0.00043 2.04451 A25 1.80935 0.00006 0.00000 -0.00261 -0.00261 1.80674 A26 1.58592 -0.00010 0.00000 -0.00529 -0.00529 1.58064 A27 1.77844 0.00015 0.00000 0.00088 0.00088 1.77932 A28 2.07431 -0.00001 0.00000 0.00138 0.00136 2.07567 A29 2.08801 -0.00003 0.00000 0.00140 0.00139 2.08940 A30 1.99606 -0.00003 0.00000 0.00082 0.00081 1.99687 D1 1.11541 -0.00018 0.00000 0.00430 0.00430 1.11972 D2 -1.64188 -0.00007 0.00000 -0.00288 -0.00288 -1.64477 D3 3.07863 0.00003 0.00000 0.00424 0.00424 3.08287 D4 0.32133 0.00014 0.00000 -0.00295 -0.00295 0.31838 D5 -0.60771 -0.00010 0.00000 0.01169 0.01169 -0.59602 D6 2.91818 0.00001 0.00000 0.00450 0.00450 2.92268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09474 0.00003 0.00000 0.00051 0.00050 -2.09424 D9 2.17885 0.00006 0.00000 0.00084 0.00083 2.17968 D10 -2.17885 -0.00006 0.00000 -0.00084 -0.00083 -2.17968 D11 2.00959 -0.00003 0.00000 -0.00033 -0.00033 2.00926 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09474 -0.00003 0.00000 -0.00051 -0.00050 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00959 0.00003 0.00000 0.00033 0.00033 -2.00926 D16 -1.11565 0.00018 0.00000 -0.00401 -0.00401 -1.11967 D17 -3.07933 -0.00004 0.00000 -0.00329 -0.00329 -3.08262 D18 0.60786 0.00013 0.00000 -0.01193 -0.01194 0.59592 D19 1.64162 0.00007 0.00000 0.00321 0.00321 1.64483 D20 -0.32206 -0.00015 0.00000 0.00393 0.00393 -0.31813 D21 -2.91805 0.00002 0.00000 -0.00471 -0.00471 -2.92277 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09456 -0.00003 0.00000 -0.00029 -0.00028 2.09429 D24 -2.17899 -0.00006 0.00000 -0.00066 -0.00066 -2.17965 D25 2.17899 0.00006 0.00000 0.00066 0.00066 2.17965 D26 -2.00963 0.00003 0.00000 0.00037 0.00038 -2.00925 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09456 0.00003 0.00000 0.00029 0.00028 -2.09429 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00963 -0.00003 0.00000 -0.00037 -0.00038 2.00925 D31 1.11565 -0.00018 0.00000 0.00401 0.00401 1.11967 D32 -1.64162 -0.00007 0.00000 -0.00321 -0.00321 -1.64483 D33 -0.60786 -0.00013 0.00000 0.01193 0.01194 -0.59592 D34 2.91805 -0.00002 0.00000 0.00471 0.00471 2.92277 D35 3.07933 0.00004 0.00000 0.00329 0.00329 3.08262 D36 0.32206 0.00015 0.00000 -0.00393 -0.00393 0.31813 D37 -1.11541 0.00018 0.00000 -0.00430 -0.00430 -1.11972 D38 0.60771 0.00010 0.00000 -0.01169 -0.01169 0.59602 D39 -3.07863 -0.00003 0.00000 -0.00424 -0.00424 -3.08287 D40 1.64188 0.00007 0.00000 0.00288 0.00288 1.64477 D41 -2.91818 -0.00001 0.00000 -0.00450 -0.00450 -2.92268 D42 -0.32133 -0.00014 0.00000 0.00295 0.00295 -0.31838 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.018597 0.001800 NO RMS Displacement 0.005836 0.001200 NO Predicted change in Energy=-3.226140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379160 1.173118 1.101663 2 6 0 -0.369802 -0.181590 1.427378 3 6 0 0.696390 -1.017363 1.101812 4 6 0 0.696390 -1.017363 -1.101812 5 6 0 -0.369802 -0.181590 -1.427378 6 6 0 -0.379160 1.173118 -1.101663 7 1 0 -1.255701 1.775342 1.326697 8 1 0 -1.334898 -0.655481 1.613516 9 1 0 -1.334898 -0.655481 -1.613516 10 1 0 0.558375 1.722880 -1.112359 11 1 0 -1.255701 1.775342 -1.326697 12 1 0 0.558375 1.722880 1.112359 13 1 0 0.636879 -2.079205 1.326719 14 1 0 1.704695 -0.611745 1.112404 15 1 0 1.704695 -0.611745 -1.112404 16 1 0 0.636879 -2.079205 -1.326719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393346 0.000000 3 C 2.440291 1.393297 0.000000 4 C 3.287905 2.869161 2.203623 0.000000 5 C 2.869037 2.854757 2.869161 1.393297 0.000000 6 C 2.203325 2.869037 3.287905 2.440291 1.393346 7 H 1.087031 2.150473 3.414737 4.184198 3.492754 8 H 2.125842 1.091160 2.125778 3.410292 3.225372 9 H 3.410192 3.225372 3.410292 2.125778 1.091160 10 H 2.466394 3.307383 3.525696 2.743737 2.141905 11 H 2.651024 3.492754 4.184198 3.414737 2.150473 12 H 1.086887 2.141905 2.743737 3.525696 3.307383 13 H 3.414761 2.150461 1.087029 2.651190 3.492764 14 H 2.743776 2.141910 1.086885 2.466568 3.307426 15 H 3.525661 3.307426 2.466568 1.086885 2.141910 16 H 4.184135 3.492764 2.651190 1.087029 2.150461 6 7 8 9 10 6 C 0.000000 7 H 2.651024 0.000000 8 H 3.410192 2.448966 0.000000 9 H 2.125842 3.815760 3.227033 0.000000 10 H 1.086887 3.040167 4.083072 3.080948 0.000000 11 H 1.087031 2.653393 3.815760 2.448966 1.827447 12 H 2.466394 1.827447 3.080948 4.083072 2.224717 13 H 4.184135 4.294111 2.448907 3.815741 4.517866 14 H 3.525661 3.808944 3.080934 4.083097 3.422586 15 H 2.743776 4.517892 4.083097 3.080934 2.600870 16 H 3.414761 5.047772 3.815741 2.448907 3.808933 11 12 13 14 15 11 H 0.000000 12 H 3.040167 0.000000 13 H 5.047772 3.808933 0.000000 14 H 4.517892 2.600870 1.827458 0.000000 15 H 3.808944 3.422586 3.040229 2.224809 0.000000 16 H 4.294111 4.517866 2.653438 3.040229 1.827458 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177001 1.220151 1.101663 2 6 0 -0.411682 -0.000003 1.427378 3 6 0 0.177001 -1.220140 1.101812 4 6 0 0.177001 -1.220140 -1.101812 5 6 0 -0.411682 -0.000003 -1.427378 6 6 0 0.177001 1.220151 -1.101663 7 1 0 -0.344382 2.147058 1.326697 8 1 0 -1.486848 -0.000019 1.613516 9 1 0 -1.486848 -0.000019 -1.613516 10 1 0 1.260868 1.300419 -1.112359 11 1 0 -0.344382 2.147058 -1.326697 12 1 0 1.260868 1.300419 1.112359 13 1 0 -0.344421 -2.147053 1.326719 14 1 0 1.260863 -1.300452 1.112404 15 1 0 1.260863 -1.300452 -1.112404 16 1 0 -0.344421 -2.147053 -1.326719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421090 3.5740652 2.2831218 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2217375623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092108 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000001925 -0.000008527 0.000052981 2 6 0.000005746 -0.000008200 0.000166294 3 6 -0.000012733 0.000005821 0.000083690 4 6 -0.000012733 0.000005821 -0.000083690 5 6 0.000005746 -0.000008200 -0.000166294 6 6 -0.000001925 -0.000008527 -0.000052981 7 1 0.000027090 -0.000017660 0.000025400 8 1 0.000015652 0.000010538 -0.000017065 9 1 0.000015652 0.000010538 0.000017065 10 1 -0.000016731 -0.000010612 -0.000017576 11 1 0.000027090 -0.000017660 -0.000025400 12 1 -0.000016731 -0.000010612 0.000017576 13 1 0.000001963 0.000032863 0.000028941 14 1 -0.000019062 -0.000004222 0.000011679 15 1 -0.000019062 -0.000004222 -0.000011679 16 1 0.000001963 0.000032863 -0.000028941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166294 RMS 0.000042483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197352 RMS 0.000035122 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03732 0.00245 0.00765 0.00876 0.01293 Eigenvalues --- 0.01476 0.02532 0.02668 0.03199 0.03329 Eigenvalues --- 0.03980 0.04142 0.04421 0.05100 0.05432 Eigenvalues --- 0.05525 0.05571 0.05679 0.05883 0.06205 Eigenvalues --- 0.06902 0.07270 0.08069 0.10977 0.11031 Eigenvalues --- 0.12232 0.13601 0.18704 0.37736 0.37864 Eigenvalues --- 0.38212 0.38340 0.38594 0.38817 0.38848 Eigenvalues --- 0.38879 0.38888 0.38893 0.40951 0.46119 Eigenvalues --- 0.46424 0.54752 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56747 -0.56725 0.12134 -0.12134 -0.12097 D41 D33 D18 D5 D38 1 0.12097 0.11927 -0.11927 -0.11885 0.11885 RFO step: Lambda0=1.035519821D-08 Lambda=-1.85625813D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111111 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R2 4.16368 0.00017 0.00000 0.00630 0.00630 4.16998 R3 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R4 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R5 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R6 2.06199 -0.00002 0.00000 -0.00004 -0.00004 2.06195 R7 4.16424 0.00020 0.00000 0.00577 0.00577 4.17001 R8 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R9 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R10 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R11 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R12 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R13 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R14 2.06199 -0.00002 0.00000 -0.00004 -0.00004 2.06195 R15 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R16 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 A1 1.80674 0.00003 0.00000 -0.00043 -0.00043 1.80632 A2 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A3 2.07567 -0.00001 0.00000 0.00023 0.00023 2.07589 A4 1.77932 0.00002 0.00000 0.00009 0.00009 1.77941 A5 1.58064 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A6 1.99687 0.00000 0.00000 0.00025 0.00025 1.99712 A7 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A8 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A9 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A10 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A11 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08959 A12 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A13 1.77920 0.00002 0.00000 0.00023 0.00023 1.77943 A14 1.58054 -0.00002 0.00000 -0.00088 -0.00088 1.57966 A15 1.99689 0.00000 0.00000 0.00023 0.00023 1.99712 A16 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A17 1.58054 -0.00002 0.00000 -0.00088 -0.00088 1.57966 A18 1.77920 0.00002 0.00000 0.00023 0.00023 1.77943 A19 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A20 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08959 A21 1.99689 0.00000 0.00000 0.00023 0.00023 1.99712 A22 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A23 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A24 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A25 1.80674 0.00003 0.00000 -0.00043 -0.00043 1.80632 A26 1.58064 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A27 1.77932 0.00002 0.00000 0.00009 0.00009 1.77941 A28 2.07567 -0.00001 0.00000 0.00023 0.00023 2.07589 A29 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A30 1.99687 0.00000 0.00000 0.00025 0.00025 1.99712 D1 1.11972 -0.00003 0.00000 0.00066 0.00066 1.12038 D2 -1.64477 -0.00001 0.00000 -0.00056 -0.00056 -1.64533 D3 3.08287 0.00001 0.00000 0.00056 0.00056 3.08343 D4 0.31838 0.00003 0.00000 -0.00066 -0.00066 0.31772 D5 -0.59602 -0.00003 0.00000 0.00200 0.00200 -0.59401 D6 2.92268 -0.00001 0.00000 0.00078 0.00078 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00001 0.00000 0.00011 0.00011 -2.09413 D9 2.17968 0.00000 0.00000 0.00007 0.00007 2.17975 D10 -2.17968 0.00000 0.00000 -0.00007 -0.00007 -2.17975 D11 2.00926 0.00000 0.00000 0.00004 0.00004 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00926 0.00000 0.00000 -0.00004 -0.00004 -2.00930 D16 -1.11967 0.00003 0.00000 -0.00071 -0.00071 -1.12037 D17 -3.08262 -0.00001 0.00000 -0.00082 -0.00082 -3.08344 D18 0.59592 0.00003 0.00000 -0.00190 -0.00190 0.59402 D19 1.64483 0.00001 0.00000 0.00051 0.00051 1.64533 D20 -0.31813 -0.00003 0.00000 0.00039 0.00039 -0.31774 D21 -2.92277 0.00001 0.00000 -0.00069 -0.00069 -2.92346 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09429 -0.00001 0.00000 -0.00015 -0.00015 2.09413 D24 -2.17965 0.00000 0.00000 -0.00011 -0.00011 -2.17975 D25 2.17965 0.00000 0.00000 0.00011 0.00011 2.17975 D26 -2.00925 0.00000 0.00000 -0.00005 -0.00005 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09429 0.00001 0.00000 0.00015 0.00015 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00925 0.00000 0.00000 0.00005 0.00005 2.00930 D31 1.11967 -0.00003 0.00000 0.00071 0.00071 1.12037 D32 -1.64483 -0.00001 0.00000 -0.00051 -0.00051 -1.64533 D33 -0.59592 -0.00003 0.00000 0.00190 0.00190 -0.59402 D34 2.92277 -0.00001 0.00000 0.00069 0.00069 2.92346 D35 3.08262 0.00001 0.00000 0.00082 0.00082 3.08344 D36 0.31813 0.00003 0.00000 -0.00039 -0.00039 0.31774 D37 -1.11972 0.00003 0.00000 -0.00066 -0.00066 -1.12038 D38 0.59602 0.00003 0.00000 -0.00200 -0.00200 0.59401 D39 -3.08287 -0.00001 0.00000 -0.00056 -0.00056 -3.08343 D40 1.64477 0.00001 0.00000 0.00056 0.00056 1.64533 D41 -2.92268 0.00001 0.00000 -0.00078 -0.00078 -2.92346 D42 -0.31838 -0.00003 0.00000 0.00066 0.00066 -0.31772 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003326 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-9.229509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379173 1.173092 1.103328 2 6 0 -0.369910 -0.181644 1.428440 3 6 0 0.696360 -1.017384 1.103337 4 6 0 0.696360 -1.017384 -1.103337 5 6 0 -0.369910 -0.181644 -1.428440 6 6 0 -0.379173 1.173092 -1.103328 7 1 0 -1.255577 1.775404 1.328452 8 1 0 -1.334942 -0.655478 1.614917 9 1 0 -1.334942 -0.655478 -1.614917 10 1 0 0.558437 1.722673 -1.112957 11 1 0 -1.255577 1.775404 -1.328452 12 1 0 0.558437 1.722673 1.112957 13 1 0 0.637026 -2.079144 1.328479 14 1 0 1.704558 -0.611564 1.112974 15 1 0 1.704558 -0.611564 -1.112974 16 1 0 0.637026 -2.079144 -1.328479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440277 1.393228 0.000000 4 C 3.290035 2.871461 2.206675 0.000000 5 C 2.871453 2.856879 2.871461 1.393228 0.000000 6 C 2.206657 2.871453 3.290035 2.440277 1.393231 7 H 1.086989 2.150451 3.414732 4.186086 3.494981 8 H 2.125767 1.091137 2.125766 3.412635 3.227666 9 H 3.412627 3.227666 3.412635 2.125766 1.091137 10 H 2.468415 3.308617 3.526882 2.743543 2.141911 11 H 2.654132 3.494981 4.186086 3.414732 2.150451 12 H 1.086851 2.141911 2.743543 3.526882 3.308617 13 H 3.414732 2.150446 1.086989 2.654164 3.495000 14 H 2.743542 2.141907 1.086851 2.468439 3.308630 15 H 3.526886 3.308630 2.468439 1.086851 2.141907 16 H 4.186094 3.495000 2.654164 1.086989 2.150446 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412627 2.448989 0.000000 9 H 2.125767 3.818233 3.229835 0.000000 10 H 1.086851 3.042023 4.084334 3.080982 0.000000 11 H 1.086989 2.656903 3.818233 2.448989 1.827530 12 H 2.468415 1.827530 3.080982 4.084334 2.225914 13 H 4.186094 4.294122 2.448986 3.818255 4.518916 14 H 3.526886 3.808732 3.080980 4.084346 3.423014 15 H 2.743542 4.518913 4.084346 3.080980 2.600434 16 H 3.414732 5.049630 3.818255 2.448986 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049630 3.808732 0.000000 14 H 4.518913 2.600434 1.827528 0.000000 15 H 3.808732 3.423014 3.042057 2.225948 0.000000 16 H 4.294122 4.518916 2.656958 3.042057 1.827528 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177011 1.220139 1.103328 2 6 0 -0.411764 -0.000001 1.428440 3 6 0 0.177011 -1.220139 1.103337 4 6 0 0.177011 -1.220139 -1.103337 5 6 0 -0.411764 -0.000001 -1.428440 6 6 0 0.177011 1.220139 -1.103328 7 1 0 -0.344215 2.147063 1.328452 8 1 0 -1.486848 0.000001 1.614917 9 1 0 -1.486848 0.000001 -1.614917 10 1 0 1.260865 1.300217 -1.112957 11 1 0 -0.344215 2.147063 -1.328452 12 1 0 1.260865 1.300217 1.112957 13 1 0 -0.344212 -2.147060 1.328479 14 1 0 1.260865 -1.300216 1.112974 15 1 0 1.260865 -1.300216 -1.112974 16 1 0 -0.344212 -2.147060 -1.328479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671016 2.2803214 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1456636513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000617 0.000001649 0.000001051 2 6 -0.000006433 -0.000002090 0.000012905 3 6 0.000002316 -0.000000927 0.000003654 4 6 0.000002316 -0.000000927 -0.000003654 5 6 -0.000006433 -0.000002090 -0.000012905 6 6 0.000000617 0.000001649 -0.000001051 7 1 0.000005528 -0.000004011 0.000000390 8 1 0.000007637 0.000003687 -0.000001906 9 1 0.000007637 0.000003687 0.000001906 10 1 -0.000004729 -0.000003043 -0.000002526 11 1 0.000005528 -0.000004011 -0.000000390 12 1 -0.000004729 -0.000003043 0.000002526 13 1 0.000000137 0.000006539 -0.000000750 14 1 -0.000005073 -0.000001804 0.000001194 15 1 -0.000005073 -0.000001804 -0.000001194 16 1 0.000000137 0.000006539 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012905 RMS 0.000004426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009701 RMS 0.000003170 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03732 0.00245 0.00765 0.00916 0.01293 Eigenvalues --- 0.01476 0.02532 0.02668 0.03199 0.03329 Eigenvalues --- 0.03980 0.04142 0.04421 0.05100 0.05432 Eigenvalues --- 0.05523 0.05571 0.05679 0.05883 0.06205 Eigenvalues --- 0.06911 0.07270 0.08070 0.10977 0.11031 Eigenvalues --- 0.12232 0.13601 0.18704 0.37736 0.37851 Eigenvalues --- 0.38212 0.38340 0.38594 0.38817 0.38826 Eigenvalues --- 0.38879 0.38886 0.38888 0.40951 0.46118 Eigenvalues --- 0.46424 0.54728 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56806 -0.56669 -0.12153 0.12153 -0.12081 D41 D18 D33 D5 D38 1 0.12081 -0.11997 0.11997 -0.11819 0.11819 RFO step: Lambda0=9.342651652D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16998 0.00001 0.00000 0.00026 0.00026 4.17023 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R5 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.17001 0.00001 0.00000 0.00022 0.00022 4.17023 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R10 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R11 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A27 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12038 0.00000 0.00000 0.00001 0.00001 1.12039 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D4 0.31772 0.00000 0.00000 -0.00001 -0.00001 0.31771 D5 -0.59401 0.00000 0.00000 0.00004 0.00004 -0.59397 D6 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D17 -3.08344 0.00000 0.00000 -0.00001 -0.00001 -3.08345 D18 0.59402 0.00000 0.00000 -0.00005 -0.00005 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31771 D21 -2.92346 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12037 0.00000 0.00000 0.00001 0.00001 1.12039 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59402 0.00000 0.00000 0.00005 0.00005 -0.59398 D34 2.92346 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D36 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31771 D37 -1.12038 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D38 0.59401 0.00000 0.00000 -0.00004 -0.00004 0.59397 D39 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D42 -0.31772 0.00000 0.00000 0.00001 0.00001 -0.31771 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.739449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2067 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7247 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9398 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9529 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5076 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1461 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4941 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.508 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4941 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.508 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1461 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4944 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5076 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9529 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9398 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7247 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4265 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1928 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6676 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2042 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0345 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1927 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6683 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.035 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2707 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5017 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1927 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2707 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.035 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5017 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6683 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1928 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0345 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6676 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2706 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5021 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379173 1.173092 1.103328 2 6 0 -0.369910 -0.181644 1.428440 3 6 0 0.696360 -1.017384 1.103337 4 6 0 0.696360 -1.017384 -1.103337 5 6 0 -0.369910 -0.181644 -1.428440 6 6 0 -0.379173 1.173092 -1.103328 7 1 0 -1.255577 1.775404 1.328452 8 1 0 -1.334942 -0.655478 1.614917 9 1 0 -1.334942 -0.655478 -1.614917 10 1 0 0.558437 1.722673 -1.112957 11 1 0 -1.255577 1.775404 -1.328452 12 1 0 0.558437 1.722673 1.112957 13 1 0 0.637026 -2.079144 1.328479 14 1 0 1.704558 -0.611564 1.112974 15 1 0 1.704558 -0.611564 -1.112974 16 1 0 0.637026 -2.079144 -1.328479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440277 1.393228 0.000000 4 C 3.290035 2.871461 2.206675 0.000000 5 C 2.871453 2.856879 2.871461 1.393228 0.000000 6 C 2.206657 2.871453 3.290035 2.440277 1.393231 7 H 1.086989 2.150451 3.414732 4.186086 3.494981 8 H 2.125767 1.091137 2.125766 3.412635 3.227666 9 H 3.412627 3.227666 3.412635 2.125766 1.091137 10 H 2.468415 3.308617 3.526882 2.743543 2.141911 11 H 2.654132 3.494981 4.186086 3.414732 2.150451 12 H 1.086851 2.141911 2.743543 3.526882 3.308617 13 H 3.414732 2.150446 1.086989 2.654164 3.495000 14 H 2.743542 2.141907 1.086851 2.468439 3.308630 15 H 3.526886 3.308630 2.468439 1.086851 2.141907 16 H 4.186094 3.495000 2.654164 1.086989 2.150446 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412627 2.448989 0.000000 9 H 2.125767 3.818233 3.229835 0.000000 10 H 1.086851 3.042023 4.084334 3.080982 0.000000 11 H 1.086989 2.656903 3.818233 2.448989 1.827530 12 H 2.468415 1.827530 3.080982 4.084334 2.225914 13 H 4.186094 4.294122 2.448986 3.818255 4.518916 14 H 3.526886 3.808732 3.080980 4.084346 3.423014 15 H 2.743542 4.518913 4.084346 3.080980 2.600434 16 H 3.414732 5.049630 3.818255 2.448986 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049630 3.808732 0.000000 14 H 4.518913 2.600434 1.827528 0.000000 15 H 3.808732 3.423014 3.042057 2.225948 0.000000 16 H 4.294122 4.518916 2.656958 3.042057 1.827528 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177011 1.220139 1.103328 2 6 0 -0.411764 -0.000001 1.428440 3 6 0 0.177011 -1.220139 1.103337 4 6 0 0.177011 -1.220139 -1.103337 5 6 0 -0.411764 -0.000001 -1.428440 6 6 0 0.177011 1.220139 -1.103328 7 1 0 -0.344215 2.147063 1.328452 8 1 0 -1.486848 0.000001 1.614917 9 1 0 -1.486848 0.000001 -1.614917 10 1 0 1.260865 1.300217 -1.112957 11 1 0 -0.344215 2.147063 -1.328452 12 1 0 1.260865 1.300217 1.112957 13 1 0 -0.344212 -2.147060 1.328479 14 1 0 1.260865 -1.300216 1.112974 15 1 0 1.260865 -1.300216 -1.112974 16 1 0 -0.344212 -2.147060 -1.328479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671016 2.2803214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25985 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566546 -0.042817 -0.021190 -0.023315 0.107704 2 C 0.566546 4.723780 0.566550 -0.023314 -0.041570 -0.023315 3 C -0.042817 0.566550 5.092615 0.107700 -0.023314 -0.021190 4 C -0.021190 -0.023314 0.107700 5.092615 0.566550 -0.042817 5 C -0.023315 -0.041570 -0.023314 0.566550 4.723780 0.566546 6 C 0.107704 -0.023315 -0.021190 -0.042817 0.566546 5.092619 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013110 -0.001341 0.001182 -0.008936 -0.035403 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013110 13 H 0.005211 -0.025869 0.364836 -0.007182 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013109 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013109 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007182 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013110 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035403 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364836 -0.013110 7 H 0.567529 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013109 -0.007182 4 C -0.007182 -0.013109 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145584 13 H 0.144297 14 H 0.145584 15 H 0.145584 16 H 0.144297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048440 4 C -0.048440 5 C 0.096878 6 C -0.048439 Electronic spatial extent (au): = 605.5395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= -1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2662 XXZZ= -79.0156 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456636513D+02 E-N=-9.924387362225D+02 KE= 2.321693840188D+02 Symmetry A' KE= 1.160490525974D+02 Symmetry A" KE= 1.161203314214D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C6H10|IPM12|28-Nov- 2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check gues s=tcheck geom=connectivity||Title Card Required||0,1|C,-0.3791731705,1 .1730916709,1.1033282949|C,-0.3699099898,-0.1816440938,1.428439534|C,0 .6963600651,-1.0173836913,1.1033374063|C,0.6963600651,-1.0173836913,-1 .1033374063|C,-0.3699099898,-0.1816440938,-1.428439534|C,-0.3791731705 ,1.1730916709,-1.1033282949|H,-1.2555768849,1.7754039895,1.3284516859| H,-1.3349423974,-0.6554776471,1.6149174177|H,-1.3349423974,-0.65547764 71,-1.6149174177|H,0.5584368731,1.7226734901,-1.1129567893|H,-1.255576 8849,1.7754039895,-1.3284516859|H,0.5584368731,1.7226734901,1.11295678 93|H,0.6370261262,-2.0791441235,1.3284789523|H,1.7045578176,-0.6115637 335,1.112974149|H,1.7045578176,-0.6115637335,-1.112974149|H,0.63702612 62,-2.0791441235,-1.3284789523||Version=EM64W-G09RevD.01|State=1-A'|HF =-234.5430931|RMSD=2.798e-009|RMSF=4.426e-006|Dipole=0.0216425,0.01063 86,0.|Quadrupole=1.6988551,1.7183181,-3.4171732,-0.0126089,0.,0.|PG=CS [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 28 20:10:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3791731705,1.1730916709,1.1033282949 C,0,-0.3699099898,-0.1816440938,1.428439534 C,0,0.6963600651,-1.0173836913,1.1033374063 C,0,0.6963600651,-1.0173836913,-1.1033374063 C,0,-0.3699099898,-0.1816440938,-1.428439534 C,0,-0.3791731705,1.1730916709,-1.1033282949 H,0,-1.2555768849,1.7754039895,1.3284516859 H,0,-1.3349423974,-0.6554776471,1.6149174177 H,0,-1.3349423974,-0.6554776471,-1.6149174177 H,0,0.5584368731,1.7226734901,-1.1129567893 H,0,-1.2555768849,1.7754039895,-1.3284516859 H,0,0.5584368731,1.7226734901,1.1129567893 H,0,0.6370261262,-2.0791441235,1.3284789523 H,0,1.7045578176,-0.6115637335,1.112974149 H,0,1.7045578176,-0.6115637335,-1.112974149 H,0,0.6370261262,-2.0791441235,-1.3284789523 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2067 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2067 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7247 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9398 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9529 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5076 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4265 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2708 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1461 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4941 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9396 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9539 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.508 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4264 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4941 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.508 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9539 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9396 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4264 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2708 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1461 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4944 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5076 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9529 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9398 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7247 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4265 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1928 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6676 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2042 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0345 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5021 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.985 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8907 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8907 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.985 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1243 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1927 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6683 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.035 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2707 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2049 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5017 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.985 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8907 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8907 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1243 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.985 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1243 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1927 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2707 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.035 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5017 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6683 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2049 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1928 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0345 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6676 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2706 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5021 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2042 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 -0.379173 1.173092 1.103328 2 6 0 -0.369910 -0.181644 1.428440 3 6 0 0.696360 -1.017384 1.103337 4 6 0 0.696360 -1.017384 -1.103337 5 6 0 -0.369910 -0.181644 -1.428440 6 6 0 -0.379173 1.173092 -1.103328 7 1 0 -1.255577 1.775404 1.328452 8 1 0 -1.334942 -0.655478 1.614917 9 1 0 -1.334942 -0.655478 -1.614917 10 1 0 0.558437 1.722673 -1.112957 11 1 0 -1.255577 1.775404 -1.328452 12 1 0 0.558437 1.722673 1.112957 13 1 0 0.637026 -2.079144 1.328479 14 1 0 1.704558 -0.611564 1.112974 15 1 0 1.704558 -0.611564 -1.112974 16 1 0 0.637026 -2.079144 -1.328479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393231 0.000000 3 C 2.440277 1.393228 0.000000 4 C 3.290035 2.871461 2.206675 0.000000 5 C 2.871453 2.856879 2.871461 1.393228 0.000000 6 C 2.206657 2.871453 3.290035 2.440277 1.393231 7 H 1.086989 2.150451 3.414732 4.186086 3.494981 8 H 2.125767 1.091137 2.125766 3.412635 3.227666 9 H 3.412627 3.227666 3.412635 2.125766 1.091137 10 H 2.468415 3.308617 3.526882 2.743543 2.141911 11 H 2.654132 3.494981 4.186086 3.414732 2.150451 12 H 1.086851 2.141911 2.743543 3.526882 3.308617 13 H 3.414732 2.150446 1.086989 2.654164 3.495000 14 H 2.743542 2.141907 1.086851 2.468439 3.308630 15 H 3.526886 3.308630 2.468439 1.086851 2.141907 16 H 4.186094 3.495000 2.654164 1.086989 2.150446 6 7 8 9 10 6 C 0.000000 7 H 2.654132 0.000000 8 H 3.412627 2.448989 0.000000 9 H 2.125767 3.818233 3.229835 0.000000 10 H 1.086851 3.042023 4.084334 3.080982 0.000000 11 H 1.086989 2.656903 3.818233 2.448989 1.827530 12 H 2.468415 1.827530 3.080982 4.084334 2.225914 13 H 4.186094 4.294122 2.448986 3.818255 4.518916 14 H 3.526886 3.808732 3.080980 4.084346 3.423014 15 H 2.743542 4.518913 4.084346 3.080980 2.600434 16 H 3.414732 5.049630 3.818255 2.448986 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 5.049630 3.808732 0.000000 14 H 4.518913 2.600434 1.827528 0.000000 15 H 3.808732 3.423014 3.042057 2.225948 0.000000 16 H 4.294122 4.518916 2.656958 3.042057 1.827528 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177011 1.220139 1.103328 2 6 0 -0.411764 -0.000001 1.428440 3 6 0 0.177011 -1.220139 1.103337 4 6 0 0.177011 -1.220139 -1.103337 5 6 0 -0.411764 -0.000001 -1.428440 6 6 0 0.177011 1.220139 -1.103328 7 1 0 -0.344215 2.147063 1.328452 8 1 0 -1.486848 0.000001 1.614917 9 1 0 -1.486848 0.000001 -1.614917 10 1 0 1.260865 1.300217 -1.112957 11 1 0 -0.344215 2.147063 -1.328452 12 1 0 1.260865 1.300217 1.112957 13 1 0 -0.344212 -2.147060 1.328479 14 1 0 1.260865 -1.300216 1.112974 15 1 0 1.260865 -1.300216 -1.112974 16 1 0 -0.344212 -2.147060 -1.328479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671016 2.2803214 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1456636513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "C:\G09W\Scratch\friday\boat part g\second method\part 2 e second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25985 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566546 -0.042817 -0.021190 -0.023315 0.107704 2 C 0.566546 4.723780 0.566550 -0.023314 -0.041570 -0.023315 3 C -0.042817 0.566550 5.092615 0.107700 -0.023314 -0.021190 4 C -0.021190 -0.023314 0.107700 5.092615 0.566550 -0.042817 5 C -0.023315 -0.041570 -0.023314 0.566550 4.723780 0.566546 6 C 0.107704 -0.023315 -0.021190 -0.042817 0.566546 5.092619 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013110 -0.001341 0.001182 -0.008936 -0.035403 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013110 13 H 0.005211 -0.025869 0.364836 -0.007182 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013109 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013109 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007182 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013110 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035403 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364836 -0.013110 7 H 0.567529 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013109 -0.007182 4 C -0.007182 -0.013109 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145584 13 H 0.144297 14 H 0.145584 15 H 0.145584 16 H 0.144297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048440 4 C -0.048440 5 C 0.096878 6 C -0.048439 APT charges: 1 1 C 0.081448 2 C -0.122088 3 C 0.081449 4 C 0.081449 5 C -0.122088 6 C 0.081448 7 H -0.008566 8 H 0.004150 9 H 0.004150 10 H -0.013913 11 H -0.008566 12 H -0.013913 13 H -0.008567 14 H -0.013914 15 H -0.013914 16 H -0.008567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058969 2 C -0.117938 3 C 0.058969 4 C 0.058969 5 C -0.117938 6 C 0.058969 Electronic spatial extent (au): = 605.5395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= -1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2662 XXZZ= -79.0156 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456636513D+02 E-N=-9.924387365506D+02 KE= 2.321693841709D+02 Symmetry A' KE= 1.160490526773D+02 Symmetry A" KE= 1.161203314937D+02 Exact polarizability: 55.245 0.000 80.965 0.000 0.000 72.802 Approx polarizability: 81.667 0.000 140.157 0.000 0.000 124.886 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3492 -8.4239 -0.0006 0.0002 0.0005 15.4353 Low frequencies --- 17.5988 135.6135 261.7032 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198338 1.2073495 4.5748583 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 -- -530.3492 135.5577 261.7032 Red. masses -- 9.1579 2.2438 6.7702 Frc consts -- 1.5176 0.0243 0.2732 IR Inten -- 0.3360 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 3 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 4 6 0.01 -0.03 0.43 0.16 0.04 0.01 0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 7 1 -0.02 0.01 0.20 0.33 0.04 0.04 0.01 0.02 0.28 8 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.20 10 1 -0.02 -0.03 0.15 -0.17 0.22 -0.11 0.01 -0.02 -0.14 11 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 0.01 0.02 -0.28 12 1 -0.02 -0.03 -0.15 0.17 -0.22 -0.11 0.01 -0.02 0.14 13 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 14 1 0.02 -0.03 0.15 -0.17 -0.22 0.11 0.01 0.02 0.14 15 1 0.02 -0.03 -0.15 0.17 0.22 0.11 0.01 0.02 -0.14 16 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2964 384.8736 401.5935 Red. masses -- 4.4913 2.0935 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2865 1.9995 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.21 0.09 0.00 0.07 -0.03 0.09 0.01 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 3 6 -0.05 0.16 -0.21 0.09 0.00 0.07 -0.03 -0.09 0.01 4 6 0.05 -0.16 -0.21 -0.09 0.00 0.07 0.03 0.09 0.01 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 6 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 0.03 -0.09 0.01 7 1 0.04 0.15 0.24 0.08 0.00 0.02 -0.28 -0.04 -0.02 8 1 0.00 0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 9 1 0.00 -0.17 0.00 0.08 0.00 -0.53 -0.10 0.00 -0.11 10 1 -0.05 -0.16 0.21 -0.09 0.05 0.25 0.05 -0.37 0.08 11 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 0.28 0.04 -0.02 12 1 0.05 0.16 0.21 0.09 -0.05 0.25 -0.05 0.37 0.08 13 1 -0.04 0.15 -0.24 0.08 0.00 0.02 -0.28 0.04 -0.02 14 1 -0.05 0.16 -0.21 0.09 0.05 0.25 -0.05 -0.37 0.08 15 1 0.05 -0.16 -0.21 -0.09 -0.05 0.25 0.05 0.37 0.08 16 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 0.28 -0.04 -0.02 7 8 9 A' A' A' Frequencies -- 403.9594 437.1290 747.4689 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1506 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.02 0.09 0.03 0.01 -0.03 0.00 2 6 0.12 0.00 0.16 0.08 0.00 -0.11 0.00 0.00 0.13 3 6 -0.05 -0.04 -0.04 -0.02 -0.09 0.03 0.01 0.03 0.00 4 6 -0.05 -0.04 0.04 -0.02 -0.09 -0.03 0.01 0.03 0.00 5 6 0.12 0.00 -0.16 0.08 0.00 0.11 0.00 0.00 -0.13 6 6 -0.05 0.04 0.04 -0.02 0.09 -0.03 0.01 -0.03 0.00 7 1 -0.12 -0.02 0.07 -0.25 -0.03 -0.01 -0.13 -0.02 -0.38 8 1 0.17 0.00 0.49 0.05 0.00 -0.30 -0.06 0.00 -0.23 9 1 0.17 0.00 -0.49 0.05 0.00 0.30 -0.06 0.00 0.23 10 1 -0.06 0.19 0.17 -0.04 0.32 -0.11 0.01 0.08 -0.22 11 1 -0.12 -0.02 -0.07 -0.25 -0.03 0.01 -0.13 -0.02 0.38 12 1 -0.06 0.19 -0.17 -0.04 0.32 0.11 0.01 0.08 0.22 13 1 -0.12 0.02 0.07 -0.25 0.03 -0.01 -0.13 0.02 -0.38 14 1 -0.06 -0.19 -0.17 -0.04 -0.32 0.11 0.01 -0.08 0.22 15 1 -0.06 -0.19 0.17 -0.04 -0.32 -0.11 0.01 -0.08 -0.22 16 1 -0.12 0.02 -0.07 -0.25 0.03 0.01 -0.13 0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4201 783.1739 831.6757 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6811 1.7005 23.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 3 6 0.02 0.03 -0.03 0.04 0.01 0.02 0.02 -0.03 0.00 4 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 0.02 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 -0.02 -0.03 0.00 7 1 -0.06 0.01 -0.39 0.19 0.07 0.28 -0.02 0.06 -0.38 8 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 -0.02 -0.05 0.30 11 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 -0.02 0.06 0.38 12 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 -0.02 -0.05 -0.30 13 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 0.02 0.06 0.38 14 1 0.02 -0.03 0.14 0.03 -0.19 0.30 0.02 -0.05 0.30 15 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 0.02 -0.05 -0.30 16 1 0.06 0.01 -0.39 -0.19 0.07 0.28 0.02 0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8922 960.6668 981.8863 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.03 0.01 0.01 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.08 3 6 0.06 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.02 -0.04 4 6 -0.06 -0.02 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.08 6 6 0.06 -0.02 0.00 0.03 -0.01 0.01 -0.01 0.02 0.04 7 1 0.17 0.08 0.30 0.16 0.17 -0.20 0.07 -0.02 0.35 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.06 0.00 -0.27 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.06 0.00 0.27 10 1 0.04 0.16 -0.29 0.01 0.28 0.22 0.00 -0.02 -0.28 11 1 -0.17 -0.08 0.30 -0.16 -0.17 -0.20 0.07 -0.02 -0.35 12 1 -0.04 -0.16 -0.29 -0.01 -0.28 0.22 0.00 -0.02 0.28 13 1 -0.17 0.08 -0.30 -0.16 0.17 0.20 0.07 0.02 0.35 14 1 0.04 -0.16 0.29 0.01 -0.28 -0.22 0.00 0.02 0.28 15 1 -0.04 0.16 0.29 -0.01 0.28 -0.22 0.00 0.02 -0.28 16 1 0.17 -0.08 -0.30 0.16 -0.17 0.20 0.07 0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3937 1013.0352 1020.1508 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 8 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 9 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 10 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 11 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 12 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 13 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 14 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 15 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 16 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4141 1040.7511 1080.0391 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1736 42.6348 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.03 -0.08 0.01 0.01 0.08 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 -0.06 -0.05 0.00 -0.03 3 6 0.02 0.09 -0.01 0.03 0.08 0.01 0.01 -0.08 -0.01 4 6 0.02 0.09 0.01 -0.03 -0.08 0.01 0.01 -0.08 0.01 5 6 0.00 0.00 0.05 0.01 0.00 -0.06 -0.05 0.00 0.03 6 6 0.02 -0.09 0.01 -0.03 0.08 0.01 0.01 0.08 0.01 7 1 -0.21 -0.25 0.11 -0.20 -0.18 -0.13 0.10 0.16 -0.13 8 1 0.07 0.00 0.34 0.09 0.00 0.45 0.03 0.00 0.43 9 1 0.07 0.00 -0.34 -0.09 0.00 0.45 0.03 0.00 -0.43 10 1 0.00 0.08 -0.24 -0.01 -0.07 0.20 0.03 -0.03 -0.31 11 1 -0.21 -0.25 -0.11 0.20 0.18 -0.13 0.10 0.16 0.13 12 1 0.00 0.08 0.24 0.01 0.07 0.20 0.03 -0.03 0.31 13 1 -0.21 0.25 0.11 -0.20 0.18 -0.13 0.10 -0.16 -0.13 14 1 0.00 -0.08 0.24 0.01 -0.07 0.20 0.03 0.03 0.31 15 1 0.00 -0.08 -0.24 -0.01 0.07 0.20 0.03 0.03 -0.31 16 1 -0.21 0.25 -0.11 0.20 -0.18 -0.13 0.10 -0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2922 1284.8478 1286.6885 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2326 0.8665 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 3 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 4 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 6 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 7 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 8 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 9 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 10 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 0.07 0.43 0.04 11 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 12 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 -0.07 -0.43 0.04 13 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 14 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 -0.07 0.43 0.04 15 1 0.02 0.09 -0.37 0.04 -0.21 0.18 0.07 -0.43 0.04 16 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1293.9519 1305.2621 1447.7182 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5669 0.0000 4.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 2 6 -0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.01 0.01 4 6 0.09 -0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.01 -0.01 5 6 -0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 0.02 0.05 0.04 0.02 0.03 -0.01 0.01 7 1 -0.01 -0.04 0.09 -0.05 -0.03 -0.01 -0.27 -0.20 0.06 8 1 -0.17 0.00 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 0.16 0.05 0.19 0.04 0.03 -0.20 0.02 11 1 -0.01 -0.04 -0.09 0.05 0.03 -0.01 -0.27 -0.20 -0.06 12 1 0.06 0.41 -0.16 -0.05 -0.19 0.04 0.03 -0.20 -0.02 13 1 -0.01 0.04 0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 14 1 0.06 -0.41 -0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 15 1 0.06 -0.41 0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 16 1 -0.01 0.04 -0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 28 29 30 A" A" A' Frequencies -- 1460.1360 1542.4933 1556.7188 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.07 -0.01 -0.04 -0.06 0.01 2 6 0.00 0.08 0.00 -0.04 0.00 0.02 0.03 0.00 -0.02 3 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 -0.04 0.06 0.01 4 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.01 5 6 0.00 -0.08 0.00 0.04 0.00 0.02 0.03 0.00 0.02 6 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 -0.04 -0.06 -0.01 7 1 -0.31 -0.19 0.03 -0.34 -0.16 0.03 0.33 0.16 -0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 -0.06 0.31 -0.07 11 1 0.31 0.19 0.03 0.34 0.16 0.03 0.33 0.16 0.02 12 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 -0.06 0.31 0.07 13 1 0.31 -0.20 -0.03 -0.34 0.16 0.03 0.33 -0.16 -0.02 14 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 -0.06 -0.31 0.07 15 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 -0.06 -0.31 -0.07 16 1 -0.31 0.20 -0.03 0.34 -0.16 0.03 0.33 -0.16 0.02 31 32 33 A' A" A" Frequencies -- 1575.2190 1639.2823 3134.9675 Red. masses -- 1.8793 3.4708 1.0843 Frc consts -- 2.7475 5.4953 6.2788 IR Inten -- 0.2023 0.0000 8.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 -0.01 3 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 6 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 -0.01 0.00 7 1 0.26 0.05 0.05 -0.20 0.01 -0.01 0.06 -0.10 -0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 0.12 10 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 0.03 0.00 0.00 11 1 0.26 0.05 -0.05 0.20 -0.01 -0.01 -0.06 0.10 -0.02 12 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 -0.05 0.20 0.01 0.01 0.06 0.10 -0.02 14 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 -0.03 0.00 0.00 15 1 0.06 0.33 0.09 0.09 0.29 0.02 0.03 0.00 0.00 16 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 -0.06 -0.10 -0.02 34 35 36 A' A" A" Frequencies -- 3138.1727 3147.8004 3151.7753 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1781 6.2128 IR Inten -- 33.3435 0.0000 10.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 0.15 -0.25 -0.06 8 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.12 0.00 -0.02 9 1 0.68 0.00 0.12 0.00 0.00 0.00 -0.12 0.00 -0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 0.01 11 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 -0.15 0.25 -0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 0.01 13 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 0.15 0.25 -0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 0.01 16 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 -0.15 -0.25 -0.06 37 38 39 A' A' A" Frequencies -- 3157.2720 3162.9023 3226.1269 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5518 5.2525 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 -0.19 0.33 0.08 8 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.01 0.31 0.03 0.00 11 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 0.19 -0.33 0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 0.19 0.33 -0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 -0.19 -0.33 -0.08 40 41 42 A" A' A' Frequencies -- 3227.2214 3237.4408 3241.2154 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2061 14.5804 48.4603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 8 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 9 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27414 505.94051 791.44160 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44218 3.56710 2.28032 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.9 (Joules/Mol) 88.32264 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.53 488.17 553.75 577.80 (Kelvin) 581.21 628.93 1075.44 1107.02 1126.81 1196.59 1244.39 1382.18 1412.71 1423.52 1457.53 1467.77 1492.61 1497.41 1553.93 1555.74 1848.61 1851.26 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.39 2358.56 4510.51 4515.12 4528.98 4534.70 4542.60 4550.71 4641.67 4643.25 4657.95 4663.38 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611826D-51 -51.213372 -117.923147 Total V=0 0.336895D+14 13.527495 31.148209 Vib (Bot) 0.144982D-63 -63.838684 -146.994003 Vib (Bot) 1 0.150176D+01 0.176602 0.406640 Vib (Bot) 2 0.741560D+00 -0.129854 -0.298999 Vib (Bot) 3 0.547508D+00 -0.261609 -0.602378 Vib (Bot) 4 0.468172D+00 -0.329595 -0.758919 Vib (Bot) 5 0.443305D+00 -0.353298 -0.813498 Vib (Bot) 6 0.439941D+00 -0.356606 -0.821115 Vib (Bot) 7 0.396372D+00 -0.401898 -0.925403 Vib (V=0) 0.798330D+01 0.902183 2.077352 Vib (V=0) 1 0.208281D+01 0.318650 0.733719 Vib (V=0) 2 0.139438D+01 0.144380 0.332448 Vib (V=0) 3 0.124146D+01 0.093933 0.216289 Vib (V=0) 4 0.118497D+01 0.073708 0.169718 Vib (V=0) 5 0.116822D+01 0.067525 0.155482 Vib (V=0) 6 0.116599D+01 0.066696 0.153574 Vib (V=0) 7 0.113805D+01 0.056162 0.129318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144383D+06 5.159515 11.880223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000628 0.000001640 0.000001058 2 6 -0.000006440 -0.000002074 0.000012904 3 6 0.000002324 -0.000000921 0.000003644 4 6 0.000002324 -0.000000921 -0.000003644 5 6 -0.000006440 -0.000002074 -0.000012904 6 6 0.000000628 0.000001640 -0.000001058 7 1 0.000005525 -0.000004011 0.000000390 8 1 0.000007636 0.000003685 -0.000001905 9 1 0.000007636 0.000003685 0.000001905 10 1 -0.000004735 -0.000003046 -0.000002524 11 1 0.000005525 -0.000004011 -0.000000390 12 1 -0.000004735 -0.000003046 0.000002524 13 1 0.000000136 0.000006532 -0.000000748 14 1 -0.000005074 -0.000001806 0.000001195 15 1 -0.000005074 -0.000001806 -0.000001195 16 1 0.000000136 0.000006532 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012904 RMS 0.000004426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009705 RMS 0.000003170 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 --- -0.03655 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36166 0.36386 0.37921 0.43334 Eigenvalues --- 0.43574 0.51524 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D6 D34 1 -0.57599 0.57599 -0.11797 0.11797 -0.11796 D21 D38 D5 D33 D18 1 0.11796 -0.11570 0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 56.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16998 0.00001 0.00000 0.00025 0.00025 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.17001 0.00001 0.00000 0.00021 0.00021 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A27 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D4 0.31772 0.00000 0.00000 -0.00001 -0.00001 0.31772 D5 -0.59401 0.00000 0.00000 0.00003 0.00003 -0.59399 D6 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59402 0.00000 0.00000 -0.00004 -0.00004 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12037 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59402 0.00000 0.00000 0.00004 0.00004 -0.59399 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D37 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59401 0.00000 0.00000 -0.00003 -0.00003 0.59399 D39 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D42 -0.31772 0.00000 0.00000 0.00001 0.00001 -0.31772 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.840418D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2067 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7247 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9398 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9529 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5076 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1461 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4941 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.508 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4941 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.508 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1461 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4944 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5076 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9529 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9398 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7247 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4265 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1928 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6676 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2042 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0345 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1927 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6683 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.035 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2707 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5017 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1927 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2707 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.035 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5017 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6683 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1928 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0345 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6676 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2706 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5021 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H10|IPM12|28-Nov -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.3791731705,1.1730916709,1.10332 82949|C,-0.3699099898,-0.1816440938,1.428439534|C,0.6963600651,-1.0173 836913,1.1033374063|C,0.6963600651,-1.0173836913,-1.1033374063|C,-0.36 99099898,-0.1816440938,-1.428439534|C,-0.3791731705,1.1730916709,-1.10 33282949|H,-1.2555768849,1.7754039895,1.3284516859|H,-1.3349423974,-0. 6554776471,1.6149174177|H,-1.3349423974,-0.6554776471,-1.6149174177|H, 0.5584368731,1.7226734901,-1.1129567893|H,-1.2555768849,1.7754039895,- 1.3284516859|H,0.5584368731,1.7226734901,1.1129567893|H,0.6370261262,- 2.0791441235,1.3284789523|H,1.7045578176,-0.6115637335,1.112974149|H,1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 28 20:11:02 2014.