Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-12472.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 12496. 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: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-boat-qst2.chk ---------------------------------------------------------------------- # 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 -1.0689 1.20696 0.17938 C -1.38967 0.00143 -0.41393 C -1.07082 -1.2057 0.17748 C 1.06879 -1.20693 0.17936 C 1.38953 -0.00139 -0.41418 C 1.0711 1.20566 0.17742 H -1.27502 2.12524 -0.33791 H -1.56661 0.00238 -1.4757 H 1.56577 -0.00241 -1.47604 H 1.09806 1.28117 1.24867 H 1.27757 2.12259 -0.34215 H -1.09392 1.28015 1.25084 H -1.27724 -2.12248 -0.34237 H -1.0978 -1.28153 1.2487 H 1.09462 -1.28007 1.25081 H 1.27439 -2.12528 -0.33802 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) 2.14 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) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 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) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 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) 103.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.654 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.845 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0701 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3892 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6899 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6733 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4562 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4498 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3954 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6246 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8662 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.078 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3867 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6847 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3731 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4297 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.041 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.839 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6566 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6882 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6668 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4531 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4547 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.381 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3833 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0801 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8611 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6378 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8122 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7749 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.063 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.476 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3592 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0538 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1091 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2446 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2623 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4909 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3736 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1195 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0099 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1255 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6186 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7061 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9687 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4826 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8823 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3803 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.929 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1256 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.999 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.498 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2361 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.6393 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1363 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2697 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1452 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3579 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8391 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7351 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3786 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0472 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0551 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4809 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7256 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4489 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.987 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8482 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9772 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068901 1.206962 0.179381 2 6 0 -1.389672 0.001433 -0.413934 3 6 0 -1.070821 -1.205703 0.177485 4 6 0 1.068795 -1.206926 0.179356 5 6 0 1.389526 -0.001386 -0.414181 6 6 0 1.071103 1.205661 0.177422 7 1 0 -1.275021 2.125244 -0.337911 8 1 0 -1.566611 0.002377 -1.475697 9 1 0 1.565767 -0.002411 -1.476044 10 1 0 1.098063 1.281165 1.248665 11 1 0 1.277574 2.122587 -0.342149 12 1 0 -1.093920 1.280150 1.250841 13 1 0 -1.277242 -2.122480 -0.342374 14 1 0 -1.097797 -1.281528 1.248703 15 1 0 1.094620 -1.280067 1.250808 16 1 0 1.274391 -2.125281 -0.338022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381382 0.000000 3 C 2.412667 1.381528 0.000000 4 C 3.224376 2.802889 2.139617 0.000000 5 C 2.802907 2.779200 2.802456 1.381478 0.000000 6 C 2.140005 2.802728 3.225293 2.412589 1.381431 7 H 1.073927 2.128262 3.376764 4.106628 3.410012 8 H 2.106662 1.076406 2.106721 3.338709 3.140952 9 H 3.338337 3.140496 3.336715 2.106700 1.076390 10 H 2.417562 3.254347 3.469294 2.708298 2.120129 11 H 2.572218 3.408614 4.106396 3.376568 2.128141 12 H 1.074248 2.119921 2.707784 3.465684 3.253020 13 H 3.376510 2.128090 1.073938 2.571834 3.408203 14 H 2.708665 2.120269 1.074237 2.417269 3.254339 15 H 3.466135 3.253508 2.417993 1.074257 2.119949 16 H 4.106406 3.409679 2.571263 1.073930 2.128377 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.337399 2.426138 0.000000 9 H 2.106676 3.727242 3.132382 0.000000 10 H 1.074239 2.976780 4.019693 3.048008 0.000000 11 H 1.073935 2.552599 3.724192 2.425776 1.808564 12 H 2.417664 1.808623 3.047975 4.019303 2.191984 13 H 4.106268 4.247727 2.425526 3.723251 4.445028 14 H 3.469565 3.762293 3.048041 4.019323 3.374788 15 H 2.707684 4.442450 4.020030 3.047968 2.561235 16 H 3.376712 4.956457 3.727268 2.426226 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.978473 0.000000 13 H 4.954561 3.761627 0.000000 14 H 4.445356 2.561682 1.808570 0.000000 15 H 3.761520 3.368147 2.978862 2.192419 0.000000 16 H 4.247871 4.441885 2.551638 2.976053 1.808614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068901 -1.206962 0.179381 2 6 0 1.389672 -0.001433 -0.413934 3 6 0 1.070821 1.205703 0.177485 4 6 0 -1.068795 1.206926 0.179356 5 6 0 -1.389526 0.001386 -0.414181 6 6 0 -1.071103 -1.205661 0.177422 7 1 0 1.275021 -2.125244 -0.337911 8 1 0 1.566611 -0.002377 -1.475697 9 1 0 -1.565767 0.002411 -1.476044 10 1 0 -1.098063 -1.281165 1.248665 11 1 0 -1.277574 -2.122587 -0.342149 12 1 0 1.093920 -1.280150 1.250841 13 1 0 1.277242 2.122480 -0.342374 14 1 0 1.097797 1.281528 1.248703 15 1 0 -1.094620 1.280067 1.250808 16 1 0 -1.274391 2.125281 -0.338022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351182 3.7593870 2.3806325 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8415373388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.540466397 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.90D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17907 -10.17905 -10.17904 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80361 -0.75959 -0.69099 -0.63893 Alpha occ. eigenvalues -- -0.56785 -0.52635 -0.48259 -0.45114 -0.43956 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37374 -0.35301 -0.34434 Alpha occ. eigenvalues -- -0.33460 -0.23465 -0.20692 Alpha virt. eigenvalues -- 0.00094 0.02224 0.09751 0.11800 0.13196 Alpha virt. eigenvalues -- 0.14516 0.14702 0.17900 0.18947 0.19801 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24201 0.26935 0.33065 Alpha virt. eigenvalues -- 0.36952 0.41460 0.48175 0.50554 0.54227 Alpha virt. eigenvalues -- 0.55711 0.55981 0.57931 0.61236 0.62068 Alpha virt. eigenvalues -- 0.64042 0.64990 0.67846 0.72207 0.74158 Alpha virt. eigenvalues -- 0.78731 0.80572 0.84663 0.86289 0.88311 Alpha virt. eigenvalues -- 0.88539 0.89226 0.90477 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96985 0.99364 1.02544 1.13166 Alpha virt. eigenvalues -- 1.15349 1.22156 1.24572 1.29257 1.42457 Alpha virt. eigenvalues -- 1.52188 1.55518 1.56361 1.63391 1.66422 Alpha virt. eigenvalues -- 1.73487 1.77595 1.82342 1.86822 1.91883 Alpha virt. eigenvalues -- 1.97185 2.03271 2.05893 2.07542 2.10073 Alpha virt. eigenvalues -- 2.10213 2.17893 2.19785 2.27047 2.27216 Alpha virt. eigenvalues -- 2.32451 2.33689 2.38869 2.52115 2.53122 Alpha virt. eigenvalues -- 2.59518 2.61005 2.77423 2.82977 2.87279 Alpha virt. eigenvalues -- 2.92552 4.14234 4.27743 4.31851 4.40365 Alpha virt. eigenvalues -- 4.43178 4.54739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096423 0.576040 -0.041928 -0.025123 -0.029108 0.108732 2 C 0.576040 4.718053 0.575781 -0.029131 -0.050119 -0.029059 3 C -0.041928 0.575781 5.096698 0.108909 -0.029080 -0.025159 4 C -0.025123 -0.029131 0.108909 5.096507 0.575853 -0.041925 5 C -0.029108 -0.050119 -0.029080 0.575853 4.718043 0.575953 6 C 0.108732 -0.029059 -0.025159 -0.041925 0.575953 5.096644 7 H 0.366585 -0.025940 0.005722 0.000257 0.000409 -0.008866 8 H -0.056216 0.380618 -0.056212 0.000440 -0.001403 0.000431 9 H 0.000436 -0.001402 0.000433 -0.056220 0.380619 -0.056205 10 H -0.014688 -0.001671 0.001406 -0.009750 -0.035266 0.372694 11 H -0.008846 0.000403 0.000257 0.005721 -0.025948 0.366578 12 H 0.372695 -0.035308 -0.009742 0.001415 -0.001685 -0.014696 13 H 0.005721 -0.025953 0.366574 -0.008863 0.000404 0.000257 14 H -0.009744 -0.035247 0.372693 -0.014696 -0.001672 0.001405 15 H 0.001413 -0.001678 -0.014691 0.372690 -0.035301 -0.009745 16 H 0.000257 0.000408 -0.008894 0.366588 -0.025940 0.005721 7 8 9 10 11 12 1 C 0.366585 -0.056216 0.000436 -0.014688 -0.008846 0.372695 2 C -0.025940 0.380618 -0.001402 -0.001671 0.000403 -0.035308 3 C 0.005722 -0.056212 0.000433 0.001406 0.000257 -0.009742 4 C 0.000257 0.000440 -0.056220 -0.009750 0.005721 0.001415 5 C 0.000409 -0.001403 0.380619 -0.035266 -0.025948 -0.001685 6 C -0.008866 0.000431 -0.056205 0.372694 0.366578 -0.014696 7 H 0.567279 -0.007517 0.000076 0.001112 -0.002166 -0.042042 8 H -0.007517 0.619676 -0.000457 -0.000072 0.000078 0.006188 9 H 0.000076 -0.000457 0.619657 0.006184 -0.007524 -0.000072 10 H 0.001112 -0.000072 0.006184 0.574856 -0.042046 -0.005136 11 H -0.002166 0.000078 -0.007524 -0.042046 0.567312 0.001116 12 H -0.042042 0.006188 -0.000072 -0.005136 0.001116 0.574947 13 H -0.000240 -0.007528 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006182 -0.000072 -0.000225 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006187 0.005333 -0.000053 -0.000226 16 H -0.000002 0.000076 -0.007513 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009744 0.001413 0.000257 2 C -0.025953 -0.035247 -0.001678 0.000408 3 C 0.366574 0.372693 -0.014691 -0.008894 4 C -0.008863 -0.014696 0.372690 0.366588 5 C 0.000404 -0.001672 -0.035301 -0.025940 6 C 0.000257 0.001405 -0.009745 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007528 0.006182 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006187 -0.007513 10 H -0.000011 -0.000225 0.005333 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005328 -0.000226 -0.000011 13 H 0.567342 -0.042039 0.001118 -0.002170 14 H -0.042039 0.574813 -0.005137 0.001112 15 H 0.001118 -0.005137 0.574922 -0.042035 16 H -0.002170 0.001112 -0.042035 0.567275 Mulliken charges: 1 1 C -0.342650 2 C -0.015795 3 C -0.342767 4 C -0.342672 5 C -0.015758 6 C -0.342759 7 H 0.145398 8 H 0.115789 9 H 0.115795 10 H 0.147332 11 H 0.145371 12 H 0.147281 13 H 0.145365 14 H 0.147362 15 H 0.147287 16 H 0.145422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049971 2 C 0.099994 3 C -0.050040 4 C -0.049964 5 C 0.100037 6 C -0.050056 APT charges: 1 1 C -0.861194 2 C -0.425140 3 C -0.861471 4 C -0.861205 5 C -0.425004 6 C -0.861440 7 H 0.496362 8 H 0.399943 9 H 0.399830 10 H 0.377910 11 H 0.496110 12 H 0.377453 13 H 0.496005 14 H 0.378011 15 H 0.377566 16 H 0.496265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012621 2 C -0.025196 3 C 0.012545 4 C 0.012625 5 C -0.025174 6 C 0.012580 Electronic spatial extent (au): = 585.4772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6506 YY= -35.5366 ZZ= -35.4727 XY= 0.0036 XZ= -0.0016 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7640 YY= 2.3501 ZZ= 2.4139 XY= 0.0036 XZ= -0.0016 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0012 ZZZ= 1.1639 XYY= -0.0003 XXY= -0.0010 XXZ= -2.1590 XZZ= -0.0005 YZZ= 0.0011 YYZ= -1.5950 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2867 YYYY= -311.9440 ZZZZ= -93.8004 XXXY= 0.0224 XXXZ= -0.0107 YYYX= -0.0132 YYYZ= -0.0011 ZZZX= -0.0017 ZZZY= 0.0002 XXYY= -115.8462 XXZZ= -75.5275 YYZZ= -68.7243 XXYZ= 0.0027 YYXZ= -0.0016 ZZXY= 0.0141 N-N= 2.288415373388D+02 E-N=-1.000102869322D+03 KE= 2.325254536569D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.729 0.027 133.385 -0.005 -0.010 79.739 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398514 0.002095473 -0.001156267 2 6 -0.009522163 -0.000014982 0.002262328 3 6 0.002465313 -0.002100293 -0.001187110 4 6 -0.002468120 -0.002093203 -0.001180762 5 6 0.009515799 -0.000007340 0.002269214 6 6 -0.002394999 0.002108615 -0.001181841 7 1 -0.002846474 0.008262437 -0.003796573 8 1 -0.001054321 0.000014970 -0.010196040 9 1 0.001060815 -0.000009251 -0.010206008 10 1 0.000760544 0.001039968 0.008942936 11 1 0.002865301 0.008252645 -0.003807458 12 1 -0.000758965 0.001039629 0.008943380 13 1 -0.002877993 -0.008256288 -0.003795549 14 1 -0.000765054 -0.001037542 0.008943134 15 1 0.000753902 -0.001039777 0.008941277 16 1 0.002867901 -0.008255063 -0.003794660 ------------------------------------------------------------------- Cartesian Forces: Max 0.010206008 RMS 0.004870000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012882318 RMS 0.004349682 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 --- -0.03701 0.00248 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02540 0.02668 0.03227 0.03333 Eigenvalues --- 0.03976 0.04145 0.04425 0.05094 0.05420 Eigenvalues --- 0.05567 0.05582 0.05663 0.05899 0.06186 Eigenvalues --- 0.07166 0.07249 0.08428 0.11015 0.11044 Eigenvalues --- 0.12227 0.13668 0.18819 0.37746 0.37997 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38870 Eigenvalues --- 0.38878 0.38884 0.39097 0.40951 0.46156 Eigenvalues --- 0.46439 0.54992 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56597 0.56573 0.12147 -0.12121 -0.12101 D6 D18 D38 D5 D33 1 0.12101 0.11924 -0.11905 0.11893 -0.11886 RFO step: Lambda0=2.071671490D-08 Lambda=-4.88792108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02871108 RMS(Int)= 0.00011189 Iteration 2 RMS(Cart)= 0.00010535 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 0.01288 0.00000 0.02243 0.02243 2.63286 R2 4.04402 0.00650 0.00000 0.08977 0.08977 4.13379 R3 2.02943 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03003 0.00901 0.00000 0.02286 0.02286 2.05289 R5 2.61071 0.01287 0.00000 0.02222 0.02222 2.63293 R6 2.03411 0.01023 0.00000 0.02636 0.02636 2.06047 R7 4.04329 0.00646 0.00000 0.09052 0.09052 4.13381 R8 2.02945 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.03001 0.00901 0.00000 0.02286 0.02286 2.05287 R10 2.61061 0.01287 0.00000 0.02225 0.02225 2.63286 R11 2.03005 0.00901 0.00000 0.02284 0.02284 2.05289 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61053 0.01288 0.00000 0.02240 0.02240 2.63292 R14 2.03408 0.01024 0.00000 0.02639 0.02639 2.06047 R15 2.03002 0.00901 0.00000 0.02286 0.02286 2.05288 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80420 0.00058 0.00000 0.00495 0.00488 1.80907 A2 2.08836 -0.00012 0.00000 -0.00014 -0.00024 2.08812 A3 2.07424 -0.00010 0.00000 0.00003 0.00003 2.07427 A4 1.76401 0.00089 0.00000 0.01440 0.01440 1.77841 A5 1.59504 -0.00046 0.00000 -0.00927 -0.00925 1.58580 A6 2.00172 -0.00033 0.00000 -0.00554 -0.00550 1.99621 A7 2.12360 0.00038 0.00000 0.00736 0.00733 2.13093 A8 2.05000 -0.00035 0.00000 -0.00505 -0.00505 2.04495 A9 2.04989 -0.00034 0.00000 -0.00496 -0.00496 2.04493 A10 1.80459 0.00057 0.00000 0.00466 0.00459 1.80918 A11 2.08784 -0.00012 0.00000 0.00011 0.00001 2.08786 A12 2.07461 -0.00010 0.00000 -0.00010 -0.00009 2.07451 A13 1.76414 0.00091 0.00000 0.01457 0.01457 1.77871 A14 1.59500 -0.00046 0.00000 -0.00953 -0.00951 1.58549 A15 2.00163 -0.00033 0.00000 -0.00548 -0.00545 1.99618 A16 1.80420 0.00059 0.00000 0.00492 0.00485 1.80905 A17 1.59575 -0.00047 0.00000 -0.00989 -0.00986 1.58589 A18 1.76350 0.00090 0.00000 0.01479 0.01478 1.77828 A19 2.07413 -0.00010 0.00000 0.00012 0.00012 2.07425 A20 2.08840 -0.00013 0.00000 -0.00015 -0.00025 2.08815 A21 2.00169 -0.00033 0.00000 -0.00549 -0.00546 1.99623 A22 2.12349 0.00038 0.00000 0.00741 0.00738 2.13087 A23 2.04994 -0.00035 0.00000 -0.00499 -0.00498 2.04496 A24 2.04997 -0.00034 0.00000 -0.00502 -0.00501 2.04496 A25 1.80434 0.00057 0.00000 0.00489 0.00482 1.80916 A26 1.59494 -0.00047 0.00000 -0.00944 -0.00942 1.58552 A27 1.76418 0.00091 0.00000 0.01456 0.01456 1.77874 A28 2.07452 -0.00009 0.00000 -0.00007 -0.00006 2.07445 A29 2.08807 -0.00013 0.00000 -0.00008 -0.00017 2.08790 A30 2.00162 -0.00033 0.00000 -0.00548 -0.00545 1.99617 D1 1.13119 -0.00142 0.00000 -0.01434 -0.01435 1.11683 D2 -1.63668 -0.00039 0.00000 -0.00520 -0.00521 -1.64189 D3 3.07288 0.00004 0.00000 0.00701 0.00699 3.07987 D4 0.30501 0.00106 0.00000 0.01615 0.01614 0.32115 D5 -0.59968 -0.00119 0.00000 -0.00628 -0.00628 -0.60596 D6 2.91564 -0.00016 0.00000 0.00286 0.00287 2.91851 D7 -0.00190 0.00001 0.00000 0.00050 0.00050 -0.00141 D8 -2.09866 0.00014 0.00000 0.00248 0.00251 -2.09616 D9 2.16879 0.00048 0.00000 0.00852 0.00859 2.17738 D10 -2.17278 -0.00047 0.00000 -0.00740 -0.00747 -2.18025 D11 2.01365 -0.00033 0.00000 -0.00541 -0.00547 2.00818 D12 -0.00209 0.00000 0.00000 0.00062 0.00062 -0.00146 D13 2.09457 -0.00013 0.00000 -0.00133 -0.00135 2.09322 D14 -0.00219 0.00001 0.00000 0.00066 0.00066 -0.00154 D15 -2.01793 0.00034 0.00000 0.00669 0.00674 -2.01118 D16 -1.12934 0.00142 0.00000 0.01387 0.01388 -1.11545 D17 -3.07123 -0.00005 0.00000 -0.00760 -0.00759 -3.07882 D18 0.60184 0.00118 0.00000 0.00529 0.00529 0.60712 D19 1.63855 0.00039 0.00000 0.00471 0.00472 1.64327 D20 -0.30334 -0.00108 0.00000 -0.01676 -0.01675 -0.32009 D21 -2.91346 0.00015 0.00000 -0.00387 -0.00388 -2.91734 D22 -0.00219 0.00001 0.00000 0.00067 0.00067 -0.00152 D23 2.09438 -0.00013 0.00000 -0.00125 -0.00127 2.09311 D24 -2.17290 -0.00047 0.00000 -0.00736 -0.00744 -2.18034 D25 2.16833 0.00048 0.00000 0.00881 0.00888 2.17721 D26 -2.01829 0.00034 0.00000 0.00689 0.00694 -2.01134 D27 -0.00238 0.00001 0.00000 0.00078 0.00078 -0.00160 D28 -2.09910 0.00015 0.00000 0.00275 0.00278 -2.09633 D29 -0.00253 0.00001 0.00000 0.00083 0.00083 -0.00170 D30 2.01337 -0.00033 0.00000 -0.00527 -0.00533 2.00804 D31 1.13166 -0.00142 0.00000 -0.01469 -0.01470 1.11696 D32 -1.63599 -0.00040 0.00000 -0.00572 -0.00572 -1.64171 D33 -0.60002 -0.00118 0.00000 -0.00591 -0.00590 -0.60592 D34 2.91552 -0.00016 0.00000 0.00306 0.00307 2.91860 D35 3.07274 0.00006 0.00000 0.00711 0.00709 3.07983 D36 0.30510 0.00108 0.00000 0.01608 0.01607 0.32117 D37 -1.12968 0.00143 0.00000 0.01408 0.01409 -1.11558 D38 0.60125 0.00118 0.00000 0.00575 0.00575 0.60700 D39 -3.07155 -0.00004 0.00000 -0.00746 -0.00744 -3.07899 D40 1.63796 0.00041 0.00000 0.00512 0.00512 1.64308 D41 -2.91430 0.00015 0.00000 -0.00321 -0.00322 -2.91752 D42 -0.30392 -0.00107 0.00000 -0.01642 -0.01641 -0.32032 Item Value Threshold Converged? Maximum Force 0.012882 0.000450 NO RMS Force 0.004350 0.000300 NO Maximum Displacement 0.079600 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-2.513401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092679 1.219807 0.177687 2 6 0 -1.422722 0.001328 -0.411826 3 6 0 -1.094804 -1.218449 0.176273 4 6 0 1.092715 -1.219808 0.177471 5 6 0 1.422607 -0.001327 -0.412125 6 6 0 1.094830 1.218404 0.176139 7 1 0 -1.316398 2.146726 -0.343051 8 1 0 -1.607942 0.002109 -1.486333 9 1 0 1.607478 -0.002081 -1.486691 10 1 0 1.111644 1.299418 1.259319 11 1 0 1.319353 2.144211 -0.346239 12 1 0 -1.108156 1.299178 1.261015 13 1 0 -1.319364 -2.144192 -0.346206 14 1 0 -1.111412 -1.299623 1.259442 15 1 0 1.108469 -1.299161 1.260798 16 1 0 1.316235 -2.146742 -0.343323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393250 0.000000 3 C 2.438257 1.393286 0.000000 4 C 3.275312 2.857598 2.187520 0.000000 5 C 2.857570 2.845330 2.857438 1.393251 0.000000 6 C 2.187510 2.857454 3.276087 2.438213 1.393282 7 H 1.086461 2.149132 3.412214 4.172328 3.481530 8 H 2.125381 1.090355 2.125401 3.399246 3.215301 9 H 3.399119 3.215191 3.398136 2.125388 1.090352 10 H 2.456686 3.301632 3.518673 2.741760 2.140645 11 H 2.635701 3.480693 4.172368 3.412076 2.149032 12 H 1.086343 2.140505 2.741403 3.516133 3.300829 13 H 3.412087 2.149010 1.086467 2.635688 3.480606 14 H 2.741910 2.140683 1.086334 2.456666 3.301661 15 H 3.516160 3.300889 2.457055 1.086343 2.140497 16 H 4.172286 3.481491 2.635302 1.086460 2.149152 6 7 8 9 10 6 C 0.000000 7 H 2.635405 0.000000 8 H 3.398259 2.447749 0.000000 9 H 2.125416 3.804515 3.215422 0.000000 10 H 1.086335 3.030002 4.076489 3.079012 0.000000 11 H 1.086466 2.635754 3.802299 2.447492 1.826098 12 H 2.456955 1.826124 3.078977 4.076497 2.219801 13 H 4.172316 4.290920 2.447401 3.802072 4.510649 14 H 3.518737 3.806221 3.079015 4.076423 3.420087 15 H 2.741314 4.508486 4.076631 3.078980 2.598581 16 H 3.412194 5.036330 3.804582 2.447792 3.806092 11 12 13 14 15 11 H 0.000000 12 H 3.031526 0.000000 13 H 5.035199 3.805859 0.000000 14 H 4.510745 2.598803 1.826101 0.000000 15 H 3.805766 3.415376 3.031652 2.219882 0.000000 16 H 4.290956 4.508430 2.635602 3.029842 1.826134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092802 -1.219698 0.177894 2 6 0 1.422713 -0.001184 -0.411618 3 6 0 1.094663 1.218558 0.176480 4 6 0 -1.092856 1.219680 0.177679 5 6 0 -1.422616 0.001164 -0.411918 6 6 0 -1.094707 -1.218531 0.176347 7 1 0 1.316621 -2.146593 -0.342843 8 1 0 1.607933 -0.001945 -1.486125 9 1 0 -1.607487 0.001898 -1.486483 10 1 0 -1.111513 -1.299547 1.259527 11 1 0 -1.319131 -2.144363 -0.346031 12 1 0 1.108287 -1.299068 1.261223 13 1 0 1.319124 2.144325 -0.345998 14 1 0 1.111263 1.299733 1.259650 15 1 0 -1.108618 1.299032 1.261006 16 1 0 -1.316476 2.146591 -0.343115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485220 3.6078069 2.2984574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6850026954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000009 -0.000057 Ang= 0.01 deg. 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 canonical form, NReq=19626819. 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) = -234.543058590 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326091 0.000024218 -0.000233653 2 6 -0.000824185 -0.000007660 0.000419951 3 6 -0.000321956 -0.000021632 -0.000241790 4 6 0.000323058 -0.000024352 -0.000241834 5 6 0.000820820 0.000001778 0.000424095 6 6 0.000324202 0.000024746 -0.000240794 7 1 -0.000245347 0.000378924 -0.000115527 8 1 0.000024148 0.000001750 -0.000522177 9 1 -0.000019920 -0.000000725 -0.000522303 10 1 0.000022861 0.000055298 0.000400538 11 1 0.000248394 0.000382610 -0.000107568 12 1 -0.000025486 0.000064882 0.000399951 13 1 -0.000251876 -0.000383131 -0.000104442 14 1 -0.000021578 -0.000053119 0.000401007 15 1 0.000023656 -0.000065651 0.000399467 16 1 0.000249298 -0.000377934 -0.000114921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824185 RMS 0.000304155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996670 RMS 0.000249030 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 --- -0.03701 0.00248 0.00747 0.00935 0.01301 Eigenvalues --- 0.01493 0.02540 0.02668 0.03230 0.03332 Eigenvalues --- 0.03976 0.04145 0.04425 0.05094 0.05420 Eigenvalues --- 0.05563 0.05567 0.05663 0.05895 0.06186 Eigenvalues --- 0.07070 0.07249 0.08250 0.11015 0.11044 Eigenvalues --- 0.12227 0.13667 0.18777 0.37746 0.37865 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38822 Eigenvalues --- 0.38878 0.38884 0.38894 0.40951 0.46152 Eigenvalues --- 0.46436 0.54708 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56706 0.56682 0.12152 -0.12127 -0.12107 D6 D18 D38 D5 D33 1 0.12106 0.11933 -0.11916 0.11902 -0.11896 RFO step: Lambda0=1.715100631D-11 Lambda=-5.78853739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00534992 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R2 4.13379 0.00100 0.00000 0.02917 0.02917 4.16297 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63293 0.00052 0.00000 0.00012 0.00012 2.63305 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13381 0.00100 0.00000 0.02915 0.02915 4.16296 R8 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 R9 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63286 0.00052 0.00000 0.00017 0.00017 2.63304 R11 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63292 0.00052 0.00000 0.00013 0.00013 2.63305 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 A1 1.80907 0.00009 0.00000 -0.00219 -0.00219 1.80689 A2 2.08812 -0.00003 0.00000 0.00126 0.00125 2.08937 A3 2.07427 -0.00001 0.00000 0.00136 0.00134 2.07561 A4 1.77841 0.00013 0.00000 0.00089 0.00089 1.77930 A5 1.58580 -0.00010 0.00000 -0.00503 -0.00503 1.58077 A6 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99682 A7 2.13093 0.00000 0.00000 0.00269 0.00269 2.13362 A8 2.04495 -0.00002 0.00000 -0.00045 -0.00045 2.04450 A9 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A10 1.80918 0.00009 0.00000 -0.00229 -0.00228 1.80689 A11 2.08786 -0.00003 0.00000 0.00150 0.00149 2.08935 A12 2.07451 -0.00001 0.00000 0.00113 0.00112 2.07563 A13 1.77871 0.00013 0.00000 0.00066 0.00066 1.77937 A14 1.58549 -0.00010 0.00000 -0.00477 -0.00477 1.58072 A15 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99680 A16 1.80905 0.00009 0.00000 -0.00216 -0.00216 1.80689 A17 1.58589 -0.00010 0.00000 -0.00511 -0.00511 1.58078 A18 1.77828 0.00013 0.00000 0.00100 0.00100 1.77929 A19 2.07425 -0.00001 0.00000 0.00137 0.00136 2.07561 A20 2.08815 -0.00003 0.00000 0.00123 0.00122 2.08938 A21 1.99623 -0.00003 0.00000 0.00059 0.00059 1.99682 A22 2.13087 0.00000 0.00000 0.00275 0.00275 2.13361 A23 2.04496 -0.00002 0.00000 -0.00045 -0.00046 2.04450 A24 2.04496 -0.00002 0.00000 -0.00046 -0.00046 2.04450 A25 1.80916 0.00009 0.00000 -0.00228 -0.00227 1.80689 A26 1.58552 -0.00010 0.00000 -0.00479 -0.00479 1.58073 A27 1.77874 0.00013 0.00000 0.00063 0.00063 1.77937 A28 2.07445 -0.00001 0.00000 0.00118 0.00117 2.07562 A29 2.08790 -0.00003 0.00000 0.00146 0.00145 2.08935 A30 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99680 D1 1.11683 -0.00019 0.00000 0.00265 0.00265 1.11948 D2 -1.64189 -0.00006 0.00000 -0.00257 -0.00257 -1.64446 D3 3.07987 0.00002 0.00000 0.00282 0.00282 3.08269 D4 0.32115 0.00015 0.00000 -0.00240 -0.00240 0.31875 D5 -0.60596 -0.00012 0.00000 0.00947 0.00948 -0.59648 D6 2.91851 0.00001 0.00000 0.00426 0.00426 2.92277 D7 -0.00141 0.00000 0.00000 0.00120 0.00120 -0.00020 D8 -2.09616 0.00003 0.00000 0.00171 0.00171 -2.09445 D9 2.17738 0.00007 0.00000 0.00214 0.00213 2.17951 D10 -2.18025 -0.00006 0.00000 0.00034 0.00034 -2.17991 D11 2.00818 -0.00003 0.00000 0.00085 0.00085 2.00903 D12 -0.00146 0.00000 0.00000 0.00127 0.00127 -0.00019 D13 2.09322 -0.00002 0.00000 0.00082 0.00083 2.09404 D14 -0.00154 0.00000 0.00000 0.00133 0.00133 -0.00021 D15 -2.01118 0.00004 0.00000 0.00175 0.00176 -2.00943 D16 -1.11545 0.00018 0.00000 -0.00383 -0.00383 -1.11928 D17 -3.07882 -0.00003 0.00000 -0.00376 -0.00376 -3.08258 D18 0.60712 0.00012 0.00000 -0.01049 -0.01049 0.59663 D19 1.64327 0.00006 0.00000 0.00138 0.00138 1.64466 D20 -0.32009 -0.00016 0.00000 0.00145 0.00145 -0.31864 D21 -2.91734 -0.00001 0.00000 -0.00527 -0.00527 -2.92261 D22 -0.00152 0.00000 0.00000 0.00131 0.00131 -0.00021 D23 2.09311 -0.00002 0.00000 0.00092 0.00092 2.09403 D24 -2.18034 -0.00006 0.00000 0.00042 0.00042 -2.17991 D25 2.17721 0.00007 0.00000 0.00229 0.00229 2.17950 D26 -2.01134 0.00004 0.00000 0.00190 0.00190 -2.00944 D27 -0.00160 0.00000 0.00000 0.00140 0.00140 -0.00020 D28 -2.09633 0.00003 0.00000 0.00187 0.00186 -2.09446 D29 -0.00170 0.00000 0.00000 0.00148 0.00148 -0.00022 D30 2.00804 -0.00003 0.00000 0.00098 0.00098 2.00902 D31 1.11696 -0.00019 0.00000 0.00253 0.00253 1.11949 D32 -1.64171 -0.00006 0.00000 -0.00274 -0.00274 -1.64445 D33 -0.60592 -0.00012 0.00000 0.00944 0.00944 -0.59648 D34 2.91860 0.00001 0.00000 0.00416 0.00417 2.92276 D35 3.07983 0.00003 0.00000 0.00285 0.00285 3.08269 D36 0.32117 0.00015 0.00000 -0.00242 -0.00242 0.31875 D37 -1.11558 0.00018 0.00000 -0.00371 -0.00371 -1.11929 D38 0.60700 0.00012 0.00000 -0.01037 -0.01037 0.59662 D39 -3.07899 -0.00003 0.00000 -0.00360 -0.00360 -3.08259 D40 1.64308 0.00006 0.00000 0.00156 0.00156 1.64465 D41 -2.91752 -0.00001 0.00000 -0.00510 -0.00510 -2.92262 D42 -0.32032 -0.00015 0.00000 0.00167 0.00167 -0.31865 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016833 0.001800 NO RMS Displacement 0.005352 0.001200 NO Predicted change in Energy=-2.901541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100473 1.220944 0.176942 2 6 0 -1.427438 0.001172 -0.411832 3 6 0 -1.102462 -1.219262 0.176689 4 6 0 1.100481 -1.220973 0.176673 5 6 0 1.427330 -0.001177 -0.412113 6 6 0 1.102474 1.219228 0.176535 7 1 0 -1.324857 2.148108 -0.344249 8 1 0 -1.613542 0.001437 -1.486990 9 1 0 1.613220 -0.001391 -1.487308 10 1 0 1.113530 1.299561 1.260386 11 1 0 1.328188 2.145928 -0.344908 12 1 0 -1.111051 1.301072 1.260813 13 1 0 -1.328272 -2.145934 -0.344760 14 1 0 -1.113307 -1.299654 1.260538 15 1 0 1.111281 -1.301145 1.260539 16 1 0 1.324751 -2.148116 -0.344603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440207 1.393350 0.000000 4 C 3.287425 2.868859 2.202944 0.000000 5 C 2.868860 2.854770 2.868845 1.393343 0.000000 6 C 2.202948 2.868848 3.287548 2.440202 1.393350 7 H 1.087023 2.150448 3.414676 4.183818 3.492644 8 H 2.125819 1.091146 2.125826 3.409983 3.225255 9 H 3.409979 3.225253 3.409842 2.125821 1.091146 10 H 2.466139 3.307363 3.525548 2.743665 2.141878 11 H 2.650720 3.492554 4.183852 3.414662 2.150442 12 H 1.086881 2.141865 2.743625 3.525187 3.307251 13 H 3.414665 2.150441 1.087024 2.650714 3.492544 14 H 2.743676 2.141879 1.086880 2.466133 3.307362 15 H 3.525191 3.307257 2.466190 1.086881 2.141862 16 H 4.183813 3.492636 2.650638 1.087023 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.650654 0.000000 8 H 3.409849 2.448958 0.000000 9 H 2.125828 3.815655 3.226763 0.000000 10 H 1.086881 3.039838 4.082906 3.080907 0.000000 11 H 1.087024 2.653046 3.815360 2.448938 1.827398 12 H 2.466181 1.827405 3.080905 4.082919 2.224581 13 H 4.183848 4.294043 2.448932 3.815344 4.517779 14 H 3.525552 3.808826 3.080906 4.082903 3.422677 15 H 2.743615 4.517461 4.082927 3.080904 2.600707 16 H 3.414674 5.047570 3.815651 2.448963 3.808816 11 12 13 14 15 11 H 0.000000 12 H 3.040067 0.000000 13 H 5.047460 3.808792 0.000000 14 H 4.517785 2.600726 1.827397 0.000000 15 H 3.808782 3.422030 3.040077 2.224588 0.000000 16 H 4.294045 4.517454 2.653024 3.039818 1.827405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101297 -1.220202 0.177228 2 6 0 1.427426 -0.000205 -0.411545 3 6 0 1.101613 1.220005 0.176976 4 6 0 -1.101330 1.220207 0.176959 5 6 0 -1.427344 0.000186 -0.411826 6 6 0 -1.101651 -1.219995 0.176821 7 1 0 1.326316 -2.147211 -0.343962 8 1 0 1.613530 -0.000342 -1.486704 9 1 0 -1.613233 0.000273 -1.487021 10 1 0 -1.112652 -1.300335 1.260673 11 1 0 -1.326729 -2.146849 -0.344621 12 1 0 1.111929 -1.300322 1.261100 13 1 0 1.326788 2.146832 -0.344474 14 1 0 1.112403 1.300405 1.260824 15 1 0 -1.112185 1.300371 1.260826 16 1 0 -1.326236 2.147196 -0.344316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423668 3.5748587 2.2835101 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2328418271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000290 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543091923 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089957 -0.000006971 -0.000013513 2 6 -0.000129895 -0.000001974 0.000014968 3 6 -0.000090187 0.000010023 -0.000011621 4 6 0.000089299 0.000006163 -0.000014008 5 6 0.000130172 0.000003374 0.000015670 6 6 0.000090832 -0.000010551 -0.000012312 7 1 -0.000027121 -0.000020273 0.000012737 8 1 0.000007093 0.000000076 0.000010740 9 1 -0.000007155 -0.000000039 0.000010669 10 1 0.000013181 -0.000002846 -0.000013039 11 1 0.000026603 -0.000020081 0.000012879 12 1 -0.000013921 -0.000001860 -0.000013125 13 1 -0.000026871 0.000020106 0.000012990 14 1 -0.000013293 0.000002831 -0.000012774 15 1 0.000013473 0.000001714 -0.000013123 16 1 0.000027746 0.000020308 0.000012860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130172 RMS 0.000039450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192080 RMS 0.000033738 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 --- -0.03701 0.00250 0.00747 0.00879 0.01301 Eigenvalues --- 0.01496 0.02540 0.02668 0.03222 0.03332 Eigenvalues --- 0.03975 0.04145 0.04425 0.05094 0.05420 Eigenvalues --- 0.05502 0.05567 0.05663 0.05892 0.06186 Eigenvalues --- 0.06856 0.07249 0.08020 0.11015 0.11043 Eigenvalues --- 0.12227 0.13667 0.18688 0.37746 0.37871 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38829 Eigenvalues --- 0.38878 0.38884 0.38896 0.40951 0.46150 Eigenvalues --- 0.46435 0.54711 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56702 0.56685 0.12172 -0.12148 -0.12127 D6 D18 D38 D5 D33 1 0.12127 0.11957 -0.11942 0.11927 -0.11919 RFO step: Lambda0=8.151673780D-13 Lambda=-2.20831030D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124421 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16297 0.00019 0.00000 0.00697 0.00697 4.16993 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16296 0.00019 0.00000 0.00697 0.00697 4.16993 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77930 0.00002 0.00000 0.00013 0.00013 1.77943 A5 1.58077 -0.00001 0.00000 -0.00111 -0.00111 1.57966 A6 1.99682 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08959 A12 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A13 1.77937 0.00002 0.00000 0.00006 0.00006 1.77943 A14 1.58072 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A15 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58078 -0.00001 0.00000 -0.00112 -0.00112 1.57966 A18 1.77929 0.00002 0.00000 0.00014 0.00014 1.77943 A19 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A20 2.08938 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A27 1.77937 0.00002 0.00000 0.00005 0.00005 1.77943 A28 2.07562 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08959 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 D1 1.11948 -0.00003 0.00000 0.00084 0.00084 1.12033 D2 -1.64446 -0.00001 0.00000 -0.00088 -0.00088 -1.64533 D3 3.08269 0.00001 0.00000 0.00072 0.00072 3.08341 D4 0.31875 0.00003 0.00000 -0.00100 -0.00100 0.31775 D5 -0.59648 -0.00003 0.00000 0.00239 0.00239 -0.59409 D6 2.92277 -0.00001 0.00000 0.00067 0.00067 2.92344 D7 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00001 D8 -2.09445 0.00001 0.00000 0.00034 0.00034 -2.09411 D9 2.17951 0.00000 0.00000 0.00027 0.00027 2.17978 D10 -2.17991 0.00000 0.00000 0.00016 0.00016 -2.17975 D11 2.00903 0.00000 0.00000 0.00028 0.00028 2.00931 D12 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00002 D13 2.09404 0.00000 0.00000 0.00010 0.00010 2.09415 D14 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00002 D15 -2.00943 0.00000 0.00000 0.00015 0.00015 -2.00928 D16 -1.11928 0.00003 0.00000 -0.00106 -0.00106 -1.12034 D17 -3.08258 -0.00001 0.00000 -0.00084 -0.00084 -3.08342 D18 0.59663 0.00003 0.00000 -0.00256 -0.00256 0.59407 D19 1.64466 0.00001 0.00000 0.00067 0.00067 1.64532 D20 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 D21 -2.92261 0.00001 0.00000 -0.00084 -0.00084 -2.92345 D22 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00001 D23 2.09403 0.00000 0.00000 0.00011 0.00011 2.09414 D24 -2.17991 0.00000 0.00000 0.00016 0.00016 -2.17975 D25 2.17950 0.00000 0.00000 0.00028 0.00028 2.17978 D26 -2.00944 0.00000 0.00000 0.00016 0.00016 -2.00928 D27 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D28 -2.09446 0.00001 0.00000 0.00035 0.00035 -2.09412 D29 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D30 2.00902 0.00000 0.00000 0.00029 0.00028 2.00931 D31 1.11949 -0.00003 0.00000 0.00083 0.00083 1.12032 D32 -1.64445 -0.00001 0.00000 -0.00089 -0.00089 -1.64534 D33 -0.59648 -0.00003 0.00000 0.00240 0.00240 -0.59409 D34 2.92276 -0.00001 0.00000 0.00068 0.00068 2.92344 D35 3.08269 0.00001 0.00000 0.00072 0.00072 3.08341 D36 0.31875 0.00003 0.00000 -0.00099 -0.00099 0.31775 D37 -1.11929 0.00003 0.00000 -0.00104 -0.00104 -1.12034 D38 0.59662 0.00003 0.00000 -0.00255 -0.00255 0.59407 D39 -3.08259 -0.00001 0.00000 -0.00083 -0.00083 -3.08342 D40 1.64465 0.00001 0.00000 0.00067 0.00067 1.64532 D41 -2.92262 0.00001 0.00000 -0.00083 -0.00083 -2.92345 D42 -0.31865 -0.00003 0.00000 0.00089 0.00089 -0.31776 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003716 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-1.104154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102328 1.221014 0.176820 2 6 0 -1.428508 0.001149 -0.411936 3 6 0 -1.104296 -1.219261 0.176776 4 6 0 1.102337 -1.221046 0.176547 5 6 0 1.428403 -0.001154 -0.412216 6 6 0 1.104305 1.219229 0.176618 7 1 0 -1.326766 2.148128 -0.344364 8 1 0 -1.615096 0.001320 -1.487001 9 1 0 1.614783 -0.001273 -1.487317 10 1 0 1.114110 1.299265 1.260474 11 1 0 1.330146 2.145987 -0.344592 12 1 0 -1.111803 1.301085 1.260677 13 1 0 -1.330238 -2.145994 -0.344436 14 1 0 -1.113889 -1.299351 1.260630 15 1 0 1.112022 -1.301167 1.260398 16 1 0 1.326673 -2.148135 -0.344724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290016 2.871454 2.206633 0.000000 5 C 2.871455 2.856911 2.871456 1.393233 0.000000 6 C 2.206634 2.871455 3.290007 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186074 3.494992 8 H 2.125768 1.091137 2.125768 3.412625 3.227701 9 H 3.412628 3.227703 3.412636 2.125768 1.091137 10 H 2.468406 3.308620 3.526854 2.743539 2.141906 11 H 2.654124 3.495001 4.186075 3.414732 2.150451 12 H 1.086852 2.141908 2.743546 3.526882 3.308631 13 H 3.414732 2.150451 1.086989 2.654123 3.495001 14 H 2.743541 2.141907 1.086852 2.468406 3.308622 15 H 3.526880 3.308628 2.468402 1.086852 2.141907 16 H 4.186075 3.494991 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654125 0.000000 8 H 3.412634 2.448987 0.000000 9 H 2.125768 3.818242 3.229880 0.000000 10 H 1.086852 3.042030 4.084342 3.080978 0.000000 11 H 1.086989 2.656912 3.818265 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084345 2.225913 13 H 4.186074 4.294123 2.448991 3.818266 4.518892 14 H 3.526856 3.808731 3.080979 4.084344 3.422979 15 H 2.743543 4.518914 4.084342 3.080978 2.600433 16 H 3.414731 5.049615 3.818240 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049628 3.808734 0.000000 14 H 4.518893 2.600437 1.827525 0.000000 15 H 3.808732 3.423027 3.042015 2.225912 0.000000 16 H 4.294124 4.518916 2.656912 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103310 -1.220128 0.177138 2 6 0 1.428496 0.000003 -0.411619 3 6 0 1.103289 1.220149 0.177093 4 6 0 -1.103344 1.220135 0.176864 5 6 0 -1.428416 -0.000022 -0.411898 6 6 0 -1.103324 -1.220140 0.176935 7 1 0 1.328503 -2.147058 -0.344047 8 1 0 1.615084 -0.000016 -1.486684 9 1 0 -1.614796 -0.000055 -1.486999 10 1 0 -1.113063 -1.300184 1.260792 11 1 0 -1.328410 -2.147082 -0.344275 12 1 0 1.112849 -1.300191 1.260995 13 1 0 1.328476 2.147065 -0.344118 14 1 0 1.112818 1.300246 1.260948 15 1 0 -1.113095 1.300248 1.260715 16 1 0 -1.328435 2.147042 -0.344407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421879 3.5671232 2.2803288 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459055335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004199 0.000001119 0.000002121 2 6 -0.000007421 -0.000000039 -0.000007497 3 6 -0.000004382 -0.000001017 0.000002261 4 6 0.000004042 -0.000001319 0.000002282 5 6 0.000007550 0.000000197 -0.000007650 6 6 0.000004366 0.000000965 0.000002260 7 1 0.000000081 -0.000006009 0.000002982 8 1 0.000001555 -0.000000020 0.000008486 9 1 -0.000001541 0.000000032 0.000008492 10 1 0.000001505 -0.000000527 -0.000005596 11 1 -0.000000216 -0.000006014 0.000002857 12 1 -0.000001454 -0.000000599 -0.000005601 13 1 0.000000243 0.000006061 0.000002843 14 1 -0.000001540 0.000000511 -0.000005650 15 1 0.000001450 0.000000621 -0.000005578 16 1 -0.000000039 0.000006038 0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008492 RMS 0.000004053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008636 RMS 0.000002988 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 --- -0.03701 0.00251 0.00747 0.00884 0.01301 Eigenvalues --- 0.01495 0.02540 0.02668 0.03222 0.03332 Eigenvalues --- 0.03975 0.04145 0.04425 0.05094 0.05420 Eigenvalues --- 0.05506 0.05567 0.05663 0.05893 0.06186 Eigenvalues --- 0.06883 0.07249 0.08038 0.11015 0.11043 Eigenvalues --- 0.12227 0.13667 0.18694 0.37746 0.37861 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38813 Eigenvalues --- 0.38878 0.38884 0.38888 0.40951 0.46150 Eigenvalues --- 0.46435 0.54690 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56697 0.56687 0.12176 -0.12152 -0.12131 D6 D18 D38 D5 D33 1 0.12131 0.11961 -0.11948 0.11933 -0.11923 RFO step: Lambda0=4.454422942D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 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 2.63283 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 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 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 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 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 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08344 D4 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D9 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17977 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17975 D11 2.00931 0.00000 0.00000 0.00000 0.00000 2.00931 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 2.09415 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00929 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00931 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D36 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.661123D-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) 2.2066 -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) 2.2066 -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) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5083 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1899 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2708 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9839 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8922 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1249 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9857 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.123 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6671 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0379 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0008 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9856 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8905 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8921 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1231 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1248 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1899 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2708 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6664 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0379 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.27 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102328 1.221014 0.176820 2 6 0 -1.428508 0.001149 -0.411936 3 6 0 -1.104296 -1.219261 0.176776 4 6 0 1.102337 -1.221046 0.176547 5 6 0 1.428403 -0.001154 -0.412216 6 6 0 1.104305 1.219229 0.176618 7 1 0 -1.326766 2.148128 -0.344364 8 1 0 -1.615096 0.001320 -1.487001 9 1 0 1.614783 -0.001273 -1.487317 10 1 0 1.114110 1.299265 1.260474 11 1 0 1.330146 2.145987 -0.344592 12 1 0 -1.111803 1.301085 1.260677 13 1 0 -1.330238 -2.145994 -0.344436 14 1 0 -1.113889 -1.299351 1.260630 15 1 0 1.112022 -1.301167 1.260398 16 1 0 1.326673 -2.148135 -0.344724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290016 2.871454 2.206633 0.000000 5 C 2.871455 2.856911 2.871456 1.393233 0.000000 6 C 2.206634 2.871455 3.290007 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186074 3.494992 8 H 2.125768 1.091137 2.125768 3.412625 3.227701 9 H 3.412628 3.227703 3.412636 2.125768 1.091137 10 H 2.468406 3.308620 3.526854 2.743539 2.141906 11 H 2.654124 3.495001 4.186075 3.414732 2.150451 12 H 1.086852 2.141908 2.743546 3.526882 3.308631 13 H 3.414732 2.150451 1.086989 2.654123 3.495001 14 H 2.743541 2.141907 1.086852 2.468406 3.308622 15 H 3.526880 3.308628 2.468402 1.086852 2.141907 16 H 4.186075 3.494991 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654125 0.000000 8 H 3.412634 2.448987 0.000000 9 H 2.125768 3.818242 3.229880 0.000000 10 H 1.086852 3.042030 4.084342 3.080978 0.000000 11 H 1.086989 2.656912 3.818265 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084345 2.225913 13 H 4.186074 4.294123 2.448991 3.818266 4.518892 14 H 3.526856 3.808731 3.080979 4.084344 3.422979 15 H 2.743543 4.518914 4.084342 3.080978 2.600433 16 H 3.414731 5.049615 3.818240 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049628 3.808734 0.000000 14 H 4.518893 2.600437 1.827525 0.000000 15 H 3.808732 3.423027 3.042015 2.225912 0.000000 16 H 4.294124 4.518916 2.656912 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103310 -1.220128 0.177138 2 6 0 1.428496 0.000003 -0.411619 3 6 0 1.103289 1.220149 0.177093 4 6 0 -1.103344 1.220135 0.176864 5 6 0 -1.428416 -0.000022 -0.411898 6 6 0 -1.103324 -1.220140 0.176935 7 1 0 1.328503 -2.147058 -0.344047 8 1 0 1.615084 -0.000016 -1.486684 9 1 0 -1.614796 -0.000055 -1.486999 10 1 0 -1.113063 -1.300184 1.260792 11 1 0 -1.328410 -2.147082 -0.344275 12 1 0 1.112849 -1.300191 1.260995 13 1 0 1.328476 2.147065 -0.344118 14 1 0 1.112818 1.300246 1.260948 15 1 0 -1.113095 1.300248 1.260715 16 1 0 -1.328435 2.147042 -0.344407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421879 3.5671232 2.2803288 ********************************************************************** 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 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092616 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566545 5.092617 7 H 0.364835 -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 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001183 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 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -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 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 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 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -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 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 Electronic spatial extent (au): = 605.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0002 XXY= -0.0001 XXZ= -2.5297 XZZ= -0.0006 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1345 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= -0.0003 XXXZ= -0.0195 YYYX= 0.0001 YYYZ= 0.0026 ZZZX= -0.0139 ZZZY= 0.0028 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0010 YYXZ= -0.0048 ZZXY= -0.0001 N-N= 2.251459055335D+02 E-N=-9.924392035659D+02 KE= 2.321693685436D+02 1\1\GINC-CH-MACTEACH02\FTS\RB3LYP\6-31G(d)\C6H10\LX1311\27-Nov-2013\0\ \# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tchec k geom=connectivity\\Title Card Required\\0,1\C,-1.1023282906,1.221014 2884,0.1768202289\C,-1.4285078181,0.0011494138,-0.4119363439\C,-1.1042 956847,-1.2192611559,0.17677559\C,1.1023366352,-1.2210458045,0.1765465 317\C,1.4284025836,-0.0011536446,-0.4122157683\C,1.1043048485,1.219228 6002,0.1766178893\H,-1.3267659143,2.1481278814,-0.3443643228\H,-1.6150 96315,0.0013196241,-1.48700141\H,1.6147825231,-0.0012725851,-1.4873168 976\H,1.1141095223,1.2992651208,1.2604743152\H,1.3301456198,2.14598689 1,-0.3445924055\H,-1.1118025336,1.3010851665,1.2606770135\H,-1.3302378 299,-2.1459940036,-0.3444358968\H,-1.1138892177,-1.2993508608,1.260630 0496\H,1.1120222748,-1.3011667398,1.2603976569\H,1.3266729065,-2.14813 54418,-0.3447243403\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.543093 1\RMSD=6.322e-09\RMSF=4.053e-06\Dipole=0.0000016,-0.0000026,0.0241239\ Quadrupole=-3.4171553,1.7245351,1.6926201,0.0041609,0.0004982,0.\PG=C0 1 [X(C6H10)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 9 minutes 16.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 21:52:18 2013. 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: "lx-boat-qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1023282906,1.2210142884,0.1768202289 C,0,-1.4285078181,0.0011494138,-0.4119363439 C,0,-1.1042956847,-1.2192611559,0.17677559 C,0,1.1023366352,-1.2210458045,0.1765465317 C,0,1.4284025836,-0.0011536446,-0.4122157683 C,0,1.1043048485,1.2192286002,0.1766178893 H,0,-1.3267659143,2.1481278814,-0.3443643228 H,0,-1.615096315,0.0013196241,-1.48700141 H,0,1.6147825231,-0.0012725851,-1.4873168976 H,0,1.1141095223,1.2992651208,1.2604743152 H,0,1.3301456198,2.145986891,-0.3445924055 H,0,-1.1118025336,1.3010851665,1.2606770135 H,0,-1.3302378299,-2.1459940036,-0.3444358968 H,0,-1.1138892177,-1.2993508608,1.2606300496 H,0,1.1120222748,-1.3011667398,1.2603976569 H,0,1.3266729065,-2.1481354418,-0.3447243403 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) 2.2066 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) 2.2066 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) 103.4955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4955 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5083 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9391 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2708 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6664 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2057 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0386 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5007 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9839 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8922 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8904 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1249 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9857 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.123 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1907 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6671 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0379 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.27 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2065 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5014 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9856 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8905 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8921 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1231 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0008 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.984 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1248 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1899 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2708 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0386 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5007 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6664 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2058 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1906 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0379 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6671 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.27 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5014 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2064 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102328 1.221014 0.176820 2 6 0 -1.428508 0.001149 -0.411936 3 6 0 -1.104296 -1.219261 0.176776 4 6 0 1.102337 -1.221046 0.176547 5 6 0 1.428403 -0.001154 -0.412216 6 6 0 1.104305 1.219229 0.176618 7 1 0 -1.326766 2.148128 -0.344364 8 1 0 -1.615096 0.001320 -1.487001 9 1 0 1.614783 -0.001273 -1.487317 10 1 0 1.114110 1.299265 1.260474 11 1 0 1.330146 2.145987 -0.344592 12 1 0 -1.111803 1.301085 1.260677 13 1 0 -1.330238 -2.145994 -0.344436 14 1 0 -1.113889 -1.299351 1.260630 15 1 0 1.112022 -1.301167 1.260398 16 1 0 1.326673 -2.148135 -0.344724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290016 2.871454 2.206633 0.000000 5 C 2.871455 2.856911 2.871456 1.393233 0.000000 6 C 2.206634 2.871455 3.290007 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186074 3.494992 8 H 2.125768 1.091137 2.125768 3.412625 3.227701 9 H 3.412628 3.227703 3.412636 2.125768 1.091137 10 H 2.468406 3.308620 3.526854 2.743539 2.141906 11 H 2.654124 3.495001 4.186075 3.414732 2.150451 12 H 1.086852 2.141908 2.743546 3.526882 3.308631 13 H 3.414732 2.150451 1.086989 2.654123 3.495001 14 H 2.743541 2.141907 1.086852 2.468406 3.308622 15 H 3.526880 3.308628 2.468402 1.086852 2.141907 16 H 4.186075 3.494991 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654125 0.000000 8 H 3.412634 2.448987 0.000000 9 H 2.125768 3.818242 3.229880 0.000000 10 H 1.086852 3.042030 4.084342 3.080978 0.000000 11 H 1.086989 2.656912 3.818265 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084345 2.225913 13 H 4.186074 4.294123 2.448991 3.818266 4.518892 14 H 3.526856 3.808731 3.080979 4.084344 3.422979 15 H 2.743543 4.518914 4.084342 3.080978 2.600433 16 H 3.414731 5.049615 3.818240 2.448989 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049628 3.808734 0.000000 14 H 4.518893 2.600437 1.827525 0.000000 15 H 3.808732 3.423027 3.042015 2.225912 0.000000 16 H 4.294124 4.518916 2.656912 3.042029 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103310 -1.220128 0.177138 2 6 0 1.428496 0.000003 -0.411619 3 6 0 1.103289 1.220149 0.177093 4 6 0 -1.103344 1.220135 0.176864 5 6 0 -1.428416 -0.000022 -0.411898 6 6 0 -1.103324 -1.220140 0.176935 7 1 0 1.328503 -2.147058 -0.344047 8 1 0 1.615084 -0.000016 -1.486684 9 1 0 -1.614796 -0.000055 -1.486999 10 1 0 -1.113063 -1.300184 1.260792 11 1 0 -1.328410 -2.147082 -0.344275 12 1 0 1.112849 -1.300191 1.260995 13 1 0 1.328476 2.147065 -0.344118 14 1 0 1.112818 1.300246 1.260948 15 1 0 -1.113095 1.300248 1.260715 16 1 0 -1.328435 2.147042 -0.344407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421879 3.5671232 2.2803288 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459055335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lx-boat-qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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=0.90D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 265 with 51 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 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566545 5.092618 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566545 5.092615 7 H 0.364835 -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 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001183 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 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -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 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 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 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035403 -0.025869 6 C 0.000207 0.001183 -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 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338320 4 C -0.338320 5 C -0.020186 6 C -0.338318 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 APT charges: 1 1 C 0.081456 2 C -0.122098 3 C 0.081456 4 C 0.081455 5 C -0.122098 6 C 0.081458 7 H -0.008569 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013914 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117946 3 C 0.058973 4 C 0.058972 5 C -0.117946 6 C 0.058974 Electronic spatial extent (au): = 605.5377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0002 XXY= -0.0001 XXZ= -2.5297 XZZ= -0.0006 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1345 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= -0.0003 XXXZ= -0.0195 YYYX= 0.0001 YYYZ= 0.0026 ZZZX= -0.0139 ZZZY= 0.0028 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0010 YYXZ= -0.0048 ZZXY= -0.0001 N-N= 2.251459055335D+02 E-N=-9.924392029226D+02 KE= 2.321693683819D+02 Exact polarizability: 72.802 0.000 80.965 0.002 -0.001 55.245 Approx polarizability: 124.886 0.000 140.154 0.004 -0.001 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3625 -8.3993 -0.0002 0.0004 0.0011 15.4595 Low frequencies --- 17.6110 135.6113 261.7013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752618 1.2073832 0.5198254 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 -- -530.3625 135.5555 261.7013 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3044 384.8875 401.5914 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2893 1.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9639 437.1309 747.4734 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4261 783.1779 831.6877 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6894 1.6999 23.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9015 960.6722 981.9005 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4012 1013.0473 1020.1683 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4145 1040.7515 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1736 42.6365 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.42 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2988 1284.8461 1286.6868 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2340 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.04 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9515 1305.2593 1447.7167 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1358 1542.4923 1556.7189 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2144 1639.2737 3134.9660 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1711 3147.7944 3151.7694 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2672 3162.8975 3226.1198 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5545 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2144 3237.4344 3241.2091 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - 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 -- 406.27304 505.93744 791.43901 X 1.00000 0.00000 -0.00010 Y 0.00000 1.00000 0.00002 Z 0.00010 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 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 0.611743D-51 -51.213431 -117.923283 Total V=0 0.336888D+14 13.527486 31.148187 Vib (Bot) 0.144964D-63 -63.838741 -146.994133 Vib (Bot) 1 0.150179D+01 0.176609 0.406657 Vib (Bot) 2 0.741566D+00 -0.129850 -0.298991 Vib (Bot) 3 0.547492D+00 -0.261622 -0.602407 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443308D+00 -0.353295 -0.813491 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798318D+01 0.902176 2.077337 Vib (V=0) 1 0.208284D+01 0.318655 0.733731 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004146 0.000001166 0.000002128 2 6 -0.000007480 0.000000180 -0.000007523 3 6 -0.000004336 -0.000001098 0.000002299 4 6 0.000004083 -0.000001279 0.000002280 5 6 0.000007492 0.000000412 -0.000007609 6 6 0.000004397 0.000000893 0.000002228 7 1 0.000000087 -0.000006071 0.000003004 8 1 0.000001551 -0.000000053 0.000008472 9 1 -0.000001540 0.000000000 0.000008499 10 1 0.000001499 -0.000000538 -0.000005652 11 1 -0.000000236 -0.000006084 0.000002893 12 1 -0.000001459 -0.000000617 -0.000005642 13 1 0.000000220 0.000005997 0.000002808 14 1 -0.000001545 0.000000503 -0.000005605 15 1 0.000001445 0.000000605 -0.000005548 16 1 -0.000000031 0.000005983 0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008499 RMS 0.000004053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008629 RMS 0.000002988 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 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02990 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 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D6 D41 1 0.57599 -0.57599 -0.11797 0.11797 -0.11797 D21 D5 D33 D38 D18 1 0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 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 2.63283 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 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57964 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 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 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 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 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09415 0.00000 0.00000 -0.00002 -0.00002 2.09413 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09414 0.00000 0.00000 -0.00002 -0.00002 2.09412 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D29 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D31 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D36 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.720281D-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) 2.2066 -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) 2.2066 -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) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5083 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1899 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2708 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9839 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8922 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1249 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9857 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.123 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1907 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6671 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0379 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0008 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9856 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8905 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8921 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1231 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1248 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1899 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2708 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6664 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2058 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1906 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0379 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.27 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5014 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 21:53:55 2013.