Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\reoptmise step2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66682 1.30367 -0.18015 C -0.66979 1.30216 -0.1801 H 1.232 2.1592 -0.54255 H -1.23693 2.15642 -0.54245 C -1.4022 0.09164 0.34272 H -1.35601 0.08922 1.44262 H -2.46618 0.12697 0.08636 C -0.77605 -1.221 -0.19052 H -1.13237 -1.37312 -1.21475 H -1.159 -2.06379 0.39547 C 0.77882 -1.21928 -0.19041 H 1.13562 -1.37087 -1.21455 H 1.16354 -2.0611 0.39582 C 1.402 0.09484 0.34267 H 2.46588 0.13256 0.08626 H 1.35588 0.09238 1.44257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5083 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1009 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.095 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.549 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5549 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.549 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.095 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3724 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.11 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.5163 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.3721 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.1101 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 119.5166 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1296 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.3938 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 111.3759 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.947 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 108.9724 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.8474 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 107.9489 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.0542 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 113.7823 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.2404 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.0024 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 110.5083 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.0023 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.5079 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 113.7828 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.2396 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 107.951 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.0529 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 111.3786 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 111.3943 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.128 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.8475 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.9709 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9465 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.5985 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.5957 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 44.4685 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 167.4903 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -75.8816 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -135.9281 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -12.9063 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 103.7218 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 75.8822 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -167.4885 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -44.4692 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -103.7239 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 12.9055 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 135.9248 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -79.1318 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 165.8505 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 41.9846 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 160.4244 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 45.4067 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -78.4592 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 44.7681 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -70.2496 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 165.8845 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -120.5403 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 123.0623 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) -0.0109 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -0.0139 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -116.4113 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 120.5155 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 116.3849 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -0.0126 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -123.0858 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -41.9693 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -165.8718 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 78.4732 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 79.1488 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -44.7537 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -160.4087 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -165.834 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.2634 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.3915 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666820 1.303671 -0.180154 2 6 0 -0.669793 1.302161 -0.180101 3 1 0 1.231998 2.159203 -0.542546 4 1 0 -1.236927 2.156417 -0.542449 5 6 0 -1.402200 0.091643 0.342718 6 1 0 -1.356012 0.089218 1.442616 7 1 0 -2.466177 0.126966 0.086362 8 6 0 -0.776054 -1.221001 -0.190519 9 1 0 -1.132374 -1.373124 -1.214752 10 1 0 -1.159000 -2.063794 0.395471 11 6 0 0.778821 -1.219284 -0.190408 12 1 0 1.135621 -1.370868 -1.214554 13 1 0 1.163537 -2.061104 0.395824 14 6 0 1.402001 0.094835 0.342665 15 1 0 2.465882 0.132557 0.086256 16 1 0 1.355880 0.092380 1.442565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 H 1.087515 2.117238 0.000000 4 H 2.117235 1.087516 2.468927 0.000000 5 C 2.454231 1.508348 3.463740 2.252582 0.000000 6 H 2.863587 2.139004 3.863095 2.868445 1.100870 7 H 3.357281 2.163118 4.266381 2.454614 1.094995 8 C 2.907914 2.525420 3.947401 3.426837 1.549011 9 H 3.387141 2.905449 4.303423 3.594521 2.155008 10 H 3.873601 3.449675 4.942717 4.323881 2.169755 11 C 2.525461 2.907967 3.426886 3.947471 2.599924 12 H 2.905670 3.387432 3.594758 4.303771 3.317314 13 H 3.449665 3.873544 4.323912 4.942678 3.349649 14 C 1.508349 2.454231 2.252580 3.463739 2.804203 15 H 2.163124 3.357287 2.454619 4.266389 3.876791 16 H 2.138983 2.863558 2.868409 3.863053 2.969288 6 7 8 9 10 6 H 0.000000 7 H 1.753088 0.000000 8 C 2.172592 2.179494 0.000000 9 H 3.041392 2.392112 1.095061 0.000000 10 H 2.402246 2.569764 1.095597 1.752299 0.000000 11 C 2.989391 3.524061 1.554876 2.173848 2.193536 12 H 3.924365 4.112036 2.173847 2.267996 2.887492 13 H 3.473872 4.249499 2.193532 2.887642 2.322539 14 C 2.969269 3.876793 2.599929 3.317154 3.349805 15 H 4.055671 4.932062 3.524042 4.111830 4.249628 16 H 2.711894 4.055688 2.989494 3.924340 3.474207 11 12 13 14 15 11 C 0.000000 12 H 1.095061 0.000000 13 H 1.095598 1.752291 0.000000 14 C 1.549009 2.155035 2.169738 0.000000 15 H 2.179493 2.392068 2.569841 1.094994 0.000000 16 H 2.172570 3.041363 2.402115 1.100869 1.753081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666839 1.303661 -0.180154 2 6 0 -0.669774 1.302171 -0.180101 3 1 0 1.232029 2.159185 -0.542546 4 1 0 -1.236896 2.156435 -0.542449 5 6 0 -1.402199 0.091663 0.342718 6 1 0 -1.356011 0.089238 1.442616 7 1 0 -2.466175 0.127002 0.086362 8 6 0 -0.776072 -1.220990 -0.190519 9 1 0 -1.132394 -1.373108 -1.214752 10 1 0 -1.159030 -2.063777 0.395471 11 6 0 0.778803 -1.219295 -0.190408 12 1 0 1.135601 -1.370884 -1.214554 13 1 0 1.163507 -2.061121 0.395824 14 6 0 1.402002 0.094815 0.342665 15 1 0 2.465884 0.132521 0.086256 16 1 0 1.355881 0.092360 1.442565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6233863 4.5533720 2.5892337 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0884650096 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. 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) = -234.653578148 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 8.24D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 2.21D-02 7.79D-02. 45 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.38D-04 1.74D-03. 45 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.73D-07 7.24D-05. 45 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 2.12D-10 1.91D-06. 24 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.29D-13 5.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 249 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17975 -10.17974 -10.17779 -10.17761 -10.17315 Alpha occ. eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 Alpha occ. eigenvalues -- -0.58687 -0.49470 -0.48608 -0.46473 -0.39568 Alpha occ. eigenvalues -- -0.39501 -0.39044 -0.37111 -0.36998 -0.31752 Alpha occ. eigenvalues -- -0.31245 -0.29634 -0.23390 Alpha virt. eigenvalues -- 0.02804 0.08810 0.11465 0.13087 0.14807 Alpha virt. eigenvalues -- 0.15048 0.16888 0.18647 0.19090 0.20904 Alpha virt. eigenvalues -- 0.21370 0.23340 0.24782 0.25035 0.31014 Alpha virt. eigenvalues -- 0.36633 0.41624 0.49679 0.51237 0.54387 Alpha virt. eigenvalues -- 0.56319 0.58046 0.61370 0.61855 0.62692 Alpha virt. eigenvalues -- 0.63502 0.65367 0.68903 0.70436 0.71447 Alpha virt. eigenvalues -- 0.76935 0.80673 0.83471 0.83619 0.83881 Alpha virt. eigenvalues -- 0.84289 0.85835 0.86860 0.90603 0.90639 Alpha virt. eigenvalues -- 0.91696 0.93130 0.95313 0.96207 1.10910 Alpha virt. eigenvalues -- 1.13234 1.14226 1.26469 1.33143 1.37342 Alpha virt. eigenvalues -- 1.42295 1.43600 1.51213 1.55397 1.63630 Alpha virt. eigenvalues -- 1.66301 1.69133 1.74891 1.78029 1.83033 Alpha virt. eigenvalues -- 1.84861 1.84985 1.90817 1.91114 1.94541 Alpha virt. eigenvalues -- 1.99669 2.00594 2.01542 2.07803 2.12877 Alpha virt. eigenvalues -- 2.15113 2.15354 2.21776 2.21903 2.28713 Alpha virt. eigenvalues -- 2.30576 2.33579 2.33762 2.36826 2.38567 Alpha virt. eigenvalues -- 2.40189 2.43729 2.47938 2.48075 2.50033 Alpha virt. eigenvalues -- 2.50524 2.54935 2.62434 2.64019 2.65564 Alpha virt. eigenvalues -- 2.71808 2.72297 2.75270 2.76930 2.80795 Alpha virt. eigenvalues -- 2.82454 2.87557 2.88598 2.96968 3.04060 Alpha virt. eigenvalues -- 3.16061 3.22024 3.26275 3.29602 3.30154 Alpha virt. eigenvalues -- 3.34394 3.43461 3.47901 3.48949 3.56378 Alpha virt. eigenvalues -- 3.67064 4.20393 4.32157 4.43435 4.55238 Alpha virt. eigenvalues -- 4.62736 4.81341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840509 0.684826 0.377105 -0.041250 -0.050021 -0.011121 2 C 0.684826 4.840517 -0.041250 0.377106 0.387418 -0.037019 3 H 0.377105 -0.041250 0.640108 -0.009145 0.006102 -0.000165 4 H -0.041250 0.377106 -0.009145 0.640107 -0.051178 0.003761 5 C -0.050021 0.387418 0.006102 -0.051178 4.923848 0.378791 6 H -0.011121 -0.037019 -0.000165 0.003761 0.378791 0.635879 7 H 0.005455 -0.030236 -0.000152 -0.006510 0.376935 -0.040520 8 C -0.021203 -0.038826 -0.000050 0.003680 0.371574 -0.038651 9 H 0.001617 -0.002483 -0.000009 0.000244 -0.038243 0.006016 10 H 0.000773 0.004410 0.000013 -0.000162 -0.031514 -0.006887 11 C -0.038824 -0.021206 0.003680 -0.000050 -0.042719 -0.004379 12 H -0.002482 0.001615 0.000243 -0.000009 0.002304 -0.000026 13 H 0.004409 0.000773 -0.000162 0.000013 0.002212 0.000843 14 C 0.387422 -0.050017 -0.051178 0.006101 -0.019797 0.002939 15 H -0.030235 0.005455 -0.006510 -0.000152 0.000231 -0.000097 16 H -0.037022 -0.011122 0.003760 -0.000165 0.002940 0.003365 7 8 9 10 11 12 1 C 0.005455 -0.021203 0.001617 0.000773 -0.038824 -0.002482 2 C -0.030236 -0.038826 -0.002483 0.004410 -0.021206 0.001615 3 H -0.000152 -0.000050 -0.000009 0.000013 0.003680 0.000243 4 H -0.006510 0.003680 0.000244 -0.000162 -0.000050 -0.000009 5 C 0.376935 0.371574 -0.038243 -0.031514 -0.042719 0.002304 6 H -0.040520 -0.038651 0.006016 -0.006887 -0.004379 -0.000026 7 H 0.636514 -0.030786 -0.008000 0.000113 0.004753 -0.000175 8 C -0.030786 4.918177 0.386109 0.372673 0.367543 -0.034962 9 H -0.008000 0.386109 0.634446 -0.039572 -0.034964 -0.012498 10 H 0.000113 0.372673 -0.039572 0.647951 -0.034122 0.004971 11 C 0.004753 0.367543 -0.034964 -0.034122 4.918185 0.386109 12 H -0.000175 -0.034962 -0.012498 0.004971 0.386109 0.634444 13 H -0.000147 -0.034123 0.004973 -0.011430 0.372674 -0.039573 14 C 0.000231 -0.042721 0.002302 0.002214 0.371566 -0.038238 15 H -0.000003 0.004753 -0.000175 -0.000147 -0.030787 -0.008002 16 H -0.000097 -0.004377 -0.000026 0.000842 -0.038651 0.006015 13 14 15 16 1 C 0.004409 0.387422 -0.030235 -0.037022 2 C 0.000773 -0.050017 0.005455 -0.011122 3 H -0.000162 -0.051178 -0.006510 0.003760 4 H 0.000013 0.006101 -0.000152 -0.000165 5 C 0.002212 -0.019797 0.000231 0.002940 6 H 0.000843 0.002939 -0.000097 0.003365 7 H -0.000147 0.000231 -0.000003 -0.000097 8 C -0.034123 -0.042721 0.004753 -0.004377 9 H 0.004973 0.002302 -0.000175 -0.000026 10 H -0.011430 0.002214 -0.000147 0.000842 11 C 0.372674 0.371566 -0.030787 -0.038651 12 H -0.039573 -0.038238 -0.008002 0.006015 13 H 0.647954 -0.031514 0.000115 -0.006891 14 C -0.031514 4.923843 0.376934 0.378797 15 H 0.000115 0.376934 0.636514 -0.040521 16 H -0.006891 0.378797 -0.040521 0.635877 Mulliken charges: 1 1 C -0.069957 2 C -0.069959 3 H 0.077611 4 H 0.077611 5 C -0.218881 6 H 0.107271 7 H 0.092627 8 C -0.178810 9 H 0.100265 10 H 0.089874 11 C -0.178808 12 H 0.100264 13 H 0.089874 14 C -0.218884 15 H 0.092627 16 H 0.107275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007654 2 C 0.007652 5 C -0.018983 8 C 0.011328 11 C 0.011330 14 C -0.018981 APT charges: 1 1 C -0.482762 2 C -0.482752 3 H 0.491359 4 H 0.491362 5 C -0.813893 6 H 0.336429 7 H 0.462650 8 C -0.803600 9 H 0.379749 10 H 0.430060 11 C -0.803617 12 H 0.379790 13 H 0.430040 14 C -0.813904 15 H 0.462649 16 H 0.336440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008598 2 C 0.008609 5 C -0.014815 8 C 0.006209 11 C 0.006213 14 C -0.014814 Electronic spatial extent (au): = 550.6240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.2416 Z= 0.0848 Tot= 0.2561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7628 YY= -38.0684 ZZ= -38.4868 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0099 YY= -0.2957 ZZ= -0.7141 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 1.2222 ZZZ= 1.2048 XYY= 0.0024 XXY= 1.7637 XXZ= -1.0264 XZZ= 0.0022 YZZ= -1.7824 YYZ= -1.6954 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4387 YYYY= -329.9608 ZZZZ= -86.1092 XXXY= -0.0004 XXXZ= 0.0053 YYYX= 0.0055 YYYZ= -8.5540 ZZZX= -0.0020 ZZZY= 1.9613 XXYY= -108.7651 XXZZ= -70.7109 YYZZ= -71.2694 XXYZ= -1.7546 YYXZ= 0.0051 ZZXY= 0.0007 N-N= 2.360884650096D+02 E-N=-1.014498437053D+03 KE= 2.322867421887D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.304 0.027 78.801 0.005 -5.608 69.521 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 0.000016511 -0.000026037 0.000009231 2 6 -0.000016125 -0.000024669 0.000008750 3 1 -0.000002761 0.000002732 -0.000000473 4 1 0.000002591 0.000002109 -0.000000703 5 6 0.000024293 0.000030501 -0.000014003 6 1 0.000000859 -0.000000465 0.000004365 7 1 -0.000000998 -0.000002719 0.000000921 8 6 -0.000044016 -0.000000489 0.000001230 9 1 0.000002773 -0.000002756 -0.000001722 10 1 0.000002671 -0.000001136 0.000000303 11 6 0.000042501 -0.000005379 0.000001191 12 1 -0.000003047 -0.000001909 -0.000001760 13 1 -0.000002725 -0.000000330 0.000000228 14 6 -0.000023494 0.000032539 -0.000012567 15 1 0.000001289 -0.000002218 0.000000330 16 1 -0.000000320 0.000000226 0.000004679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044016 RMS 0.000013977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028937 RMS 0.000005925 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00005 0.00299 0.00975 0.01334 0.01690 Eigenvalues --- 0.03100 0.03101 0.03835 0.04088 0.04178 Eigenvalues --- 0.04291 0.04900 0.05299 0.06922 0.06929 Eigenvalues --- 0.07518 0.07811 0.08202 0.10021 0.10303 Eigenvalues --- 0.10573 0.11460 0.11941 0.18289 0.19843 Eigenvalues --- 0.20384 0.24181 0.25344 0.26218 0.28495 Eigenvalues --- 0.29674 0.32145 0.32406 0.32839 0.33230 Eigenvalues --- 0.33580 0.33686 0.33787 0.34090 0.35581 Eigenvalues --- 0.35639 0.58730 Eigenvectors required to have negative eigenvalues: D29 D32 D30 D33 D26 1 -0.25927 -0.25398 -0.25397 -0.24868 -0.24179 D31 D34 D27 D28 D38 1 -0.24178 -0.23648 -0.23648 -0.22429 0.16946 RFO step: Lambda0=2.269286653D-10 Lambda=-1.76591640D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021748 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52583 0.00000 0.00000 0.00001 0.00001 2.52584 R2 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R3 2.85037 -0.00003 0.00000 -0.00012 -0.00012 2.85025 R4 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R5 2.85036 -0.00003 0.00000 -0.00012 -0.00012 2.85025 R6 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 R7 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R8 2.92721 0.00000 0.00000 0.00002 0.00002 2.92722 R9 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R10 2.07038 0.00000 0.00000 0.00000 0.00000 2.07037 R11 2.93829 0.00003 0.00000 0.00015 0.00015 2.93844 R12 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R13 2.07038 0.00000 0.00000 -0.00001 -0.00001 2.07037 R14 2.92720 0.00000 0.00000 0.00000 0.00000 2.92720 R15 2.06924 0.00000 0.00000 0.00001 0.00001 2.06924 R16 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 A1 2.11835 -0.00001 0.00000 -0.00003 -0.00003 2.11831 A2 2.07886 0.00000 0.00000 -0.00002 -0.00002 2.07884 A3 2.08595 0.00000 0.00000 0.00006 0.00006 2.08601 A4 2.11834 0.00000 0.00000 -0.00003 -0.00003 2.11831 A5 2.07886 0.00000 0.00000 -0.00002 -0.00002 2.07884 A6 2.08596 0.00000 0.00000 0.00005 0.00005 2.08601 A7 1.90467 0.00000 0.00000 -0.00002 -0.00002 1.90465 A8 1.94419 0.00000 0.00000 0.00005 0.00005 1.94424 A9 1.94388 0.00001 0.00000 0.00007 0.00007 1.94395 A10 1.84912 0.00000 0.00000 -0.00003 -0.00003 1.84910 A11 1.90193 0.00000 0.00000 -0.00006 -0.00006 1.90186 A12 1.91720 -0.00001 0.00000 -0.00002 -0.00002 1.91718 A13 1.88406 0.00001 0.00000 0.00009 0.00009 1.88415 A14 1.90335 0.00000 0.00000 0.00001 0.00001 1.90337 A15 1.98588 -0.00001 0.00000 -0.00006 -0.00006 1.98582 A16 1.85425 0.00000 0.00000 0.00002 0.00002 1.85427 A17 1.90245 0.00000 0.00000 -0.00003 -0.00003 1.90242 A18 1.92873 0.00000 0.00000 -0.00003 -0.00003 1.92870 A19 1.90245 0.00000 0.00000 -0.00002 -0.00002 1.90243 A20 1.92873 0.00000 0.00000 -0.00002 -0.00002 1.92870 A21 1.98588 -0.00001 0.00000 -0.00008 -0.00008 1.98580 A22 1.85423 0.00000 0.00000 0.00004 0.00004 1.85427 A23 1.88410 0.00000 0.00000 0.00003 0.00003 1.88413 A24 1.90333 0.00000 0.00000 0.00007 0.00007 1.90340 A25 1.94392 0.00001 0.00000 -0.00004 -0.00004 1.94389 A26 1.94420 0.00000 0.00000 0.00004 0.00004 1.94424 A27 1.90464 0.00000 0.00000 0.00004 0.00004 1.90468 A28 1.91720 0.00000 0.00000 -0.00002 -0.00002 1.91718 A29 1.90190 0.00000 0.00000 -0.00002 -0.00002 1.90188 A30 1.84912 0.00000 0.00000 -0.00001 -0.00001 1.84911 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.13459 0.00000 0.00000 0.00009 0.00009 -3.13450 D3 3.13454 0.00000 0.00000 0.00001 0.00001 3.13454 D4 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D5 0.77612 0.00000 0.00000 0.00014 0.00014 0.77626 D6 2.92326 0.00000 0.00000 0.00012 0.00012 2.92338 D7 -1.32438 0.00000 0.00000 0.00016 0.00016 -1.32422 D8 -2.37239 0.00000 0.00000 0.00016 0.00016 -2.37224 D9 -0.22526 0.00000 0.00000 0.00014 0.00014 -0.22512 D10 1.81029 0.00000 0.00000 0.00018 0.00018 1.81046 D11 1.32439 0.00000 0.00000 -0.00013 -0.00013 1.32426 D12 -2.92323 0.00000 0.00000 -0.00015 -0.00015 -2.92337 D13 -0.77613 0.00000 0.00000 -0.00009 -0.00009 -0.77622 D14 -1.81032 0.00000 0.00000 -0.00004 -0.00004 -1.81036 D15 0.22524 0.00000 0.00000 -0.00005 -0.00005 0.22519 D16 2.37234 0.00000 0.00000 0.00001 0.00001 2.37234 D17 -1.38111 0.00000 0.00000 -0.00022 -0.00022 -1.38134 D18 2.89464 0.00000 0.00000 -0.00031 -0.00031 2.89433 D19 0.73277 0.00000 0.00000 -0.00024 -0.00024 0.73253 D20 2.79993 0.00000 0.00000 -0.00020 -0.00020 2.79973 D21 0.79250 0.00000 0.00000 -0.00029 -0.00029 0.79221 D22 -1.36937 0.00000 0.00000 -0.00022 -0.00022 -1.36959 D23 0.78135 0.00000 0.00000 -0.00012 -0.00012 0.78123 D24 -1.22609 0.00000 0.00000 -0.00021 -0.00021 -1.22630 D25 2.89523 0.00000 0.00000 -0.00014 -0.00014 2.89509 D26 -2.10382 0.00000 0.00000 0.00050 0.00050 -2.10333 D27 2.14784 0.00000 0.00000 0.00047 0.00047 2.14831 D28 -0.00019 0.00000 0.00000 0.00046 0.00046 0.00027 D29 -0.00024 0.00000 0.00000 0.00055 0.00055 0.00031 D30 -2.03176 0.00000 0.00000 0.00052 0.00052 -2.03124 D31 2.10339 0.00000 0.00000 0.00051 0.00051 2.10390 D32 2.03130 0.00000 0.00000 0.00054 0.00054 2.03184 D33 -0.00022 0.00000 0.00000 0.00052 0.00052 0.00030 D34 -2.14825 0.00000 0.00000 0.00051 0.00051 -2.14775 D35 -0.73250 0.00000 0.00000 -0.00041 -0.00041 -0.73292 D36 -2.89501 0.00000 0.00000 -0.00043 -0.00043 -2.89544 D37 1.36962 0.00000 0.00000 -0.00040 -0.00040 1.36922 D38 1.38141 0.00000 0.00000 -0.00048 -0.00048 1.38093 D39 -0.78110 0.00000 0.00000 -0.00049 -0.00049 -0.78159 D40 -2.79966 0.00000 0.00000 -0.00046 -0.00046 -2.80012 D41 -2.89435 0.00000 0.00000 -0.00038 -0.00038 -2.89473 D42 1.22633 0.00000 0.00000 -0.00039 -0.00039 1.22594 D43 -0.79223 0.00000 0.00000 -0.00036 -0.00036 -0.79259 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-8.716117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1009 -DE/DX = 0.0 ! ! R7 R(5,7) 1.095 -DE/DX = 0.0 ! ! R8 R(5,8) 1.549 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5549 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R14 R(11,14) 1.549 -DE/DX = 0.0 ! ! R15 R(14,15) 1.095 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3724 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.11 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.5163 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.1101 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.5166 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1296 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3938 -DE/DX = 0.0 ! ! A9 A(2,5,8) 111.3759 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.947 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.9724 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8474 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9489 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0542 -DE/DX = 0.0 ! ! A15 A(5,8,11) 113.7823 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2404 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.0024 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.5083 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.0023 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.5079 -DE/DX = 0.0 ! ! A21 A(8,11,14) 113.7828 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.2396 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.951 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.0529 -DE/DX = 0.0 ! ! A25 A(1,14,11) 111.3786 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.3943 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.128 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8475 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.9709 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9465 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.5985 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.5957 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 44.4685 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 167.4903 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -75.8816 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -135.9281 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -12.9063 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 103.7218 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 75.8822 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -167.4885 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -44.4692 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -103.7239 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 12.9055 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 135.9248 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -79.1318 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 165.8505 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 41.9846 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 160.4244 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 45.4067 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -78.4592 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 44.7681 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -70.2496 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 165.8845 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -120.5403 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.0623 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -0.0109 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -0.0139 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -116.4113 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 120.5155 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 116.3849 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -0.0126 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.0858 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -41.9693 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -165.8718 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 78.4732 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 79.1488 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -44.7537 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -160.4087 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -165.834 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.2634 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.3915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666820 1.303671 -0.180154 2 6 0 -0.669793 1.302161 -0.180101 3 1 0 1.231998 2.159203 -0.542546 4 1 0 -1.236927 2.156417 -0.542449 5 6 0 -1.402200 0.091643 0.342718 6 1 0 -1.356012 0.089218 1.442616 7 1 0 -2.466177 0.126966 0.086362 8 6 0 -0.776054 -1.221001 -0.190519 9 1 0 -1.132374 -1.373124 -1.214752 10 1 0 -1.159000 -2.063794 0.395471 11 6 0 0.778821 -1.219284 -0.190408 12 1 0 1.135621 -1.370868 -1.214554 13 1 0 1.163537 -2.061104 0.395824 14 6 0 1.402001 0.094835 0.342665 15 1 0 2.465882 0.132557 0.086256 16 1 0 1.355880 0.092380 1.442565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 H 1.087515 2.117238 0.000000 4 H 2.117235 1.087516 2.468927 0.000000 5 C 2.454231 1.508348 3.463740 2.252582 0.000000 6 H 2.863587 2.139004 3.863095 2.868445 1.100870 7 H 3.357281 2.163118 4.266381 2.454614 1.094995 8 C 2.907914 2.525420 3.947401 3.426837 1.549011 9 H 3.387141 2.905449 4.303423 3.594521 2.155008 10 H 3.873601 3.449675 4.942717 4.323881 2.169755 11 C 2.525461 2.907967 3.426886 3.947471 2.599924 12 H 2.905670 3.387432 3.594758 4.303771 3.317314 13 H 3.449665 3.873544 4.323912 4.942678 3.349649 14 C 1.508349 2.454231 2.252580 3.463739 2.804203 15 H 2.163124 3.357287 2.454619 4.266389 3.876791 16 H 2.138983 2.863558 2.868409 3.863053 2.969288 6 7 8 9 10 6 H 0.000000 7 H 1.753088 0.000000 8 C 2.172592 2.179494 0.000000 9 H 3.041392 2.392112 1.095061 0.000000 10 H 2.402246 2.569764 1.095597 1.752299 0.000000 11 C 2.989391 3.524061 1.554876 2.173848 2.193536 12 H 3.924365 4.112036 2.173847 2.267996 2.887492 13 H 3.473872 4.249499 2.193532 2.887642 2.322539 14 C 2.969269 3.876793 2.599929 3.317154 3.349805 15 H 4.055671 4.932062 3.524042 4.111830 4.249628 16 H 2.711894 4.055688 2.989494 3.924340 3.474207 11 12 13 14 15 11 C 0.000000 12 H 1.095061 0.000000 13 H 1.095598 1.752291 0.000000 14 C 1.549009 2.155035 2.169738 0.000000 15 H 2.179493 2.392068 2.569841 1.094994 0.000000 16 H 2.172570 3.041363 2.402115 1.100869 1.753081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666839 1.303661 -0.180154 2 6 0 -0.669774 1.302171 -0.180101 3 1 0 1.232029 2.159185 -0.542546 4 1 0 -1.236896 2.156435 -0.542449 5 6 0 -1.402199 0.091663 0.342718 6 1 0 -1.356011 0.089238 1.442616 7 1 0 -2.466175 0.127002 0.086362 8 6 0 -0.776072 -1.220990 -0.190519 9 1 0 -1.132394 -1.373108 -1.214752 10 1 0 -1.159030 -2.063777 0.395471 11 6 0 0.778803 -1.219295 -0.190408 12 1 0 1.135601 -1.370884 -1.214554 13 1 0 1.163507 -2.061121 0.395824 14 6 0 1.402002 0.094815 0.342665 15 1 0 2.465884 0.132521 0.086256 16 1 0 1.355881 0.092360 1.442565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6233863 4.5533720 2.5892337 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d,p)|C6H10|XY3513|22-J an-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity i ntegral=grid=ultrafine||Title Card Required||0,1|C,0.66682,1.303671,-0 .180154|C,-0.669793,1.302161,-0.180101|H,1.231998,2.159203,-0.542546|H ,-1.236927,2.156417,-0.542449|C,-1.4022,0.091643,0.342718|H,-1.356012, 0.089218,1.442616|H,-2.466177,0.126966,0.086362|C,-0.776054,-1.221001, -0.190519|H,-1.132374,-1.373124,-1.214752|H,-1.159,-2.063794,0.395471| C,0.778821,-1.219284,-0.190408|H,1.135621,-1.370868,-1.214554|H,1.1635 37,-2.061104,0.395824|C,1.402001,0.094835,0.342665|H,2.465882,0.132557 ,0.086256|H,1.35588,0.09238,1.442565||Version=EM64W-G09RevD.01|State=1 -A|HF=-234.6535781|RMSD=6.566e-009|RMSF=1.398e-005|Dipole=0.0001137,-0 .0950662,0.033345|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=0.7507999,-0.2198 575,-0.5309424,0.0010785,0.0005815,-0.5588722|PG=C01 [X(C6H10)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:49:14 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\reoptmise step2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.66682,1.303671,-0.180154 C,0,-0.669793,1.302161,-0.180101 H,0,1.231998,2.159203,-0.542546 H,0,-1.236927,2.156417,-0.542449 C,0,-1.4022,0.091643,0.342718 H,0,-1.356012,0.089218,1.442616 H,0,-2.466177,0.126966,0.086362 C,0,-0.776054,-1.221001,-0.190519 H,0,-1.132374,-1.373124,-1.214752 H,0,-1.159,-2.063794,0.395471 C,0,0.778821,-1.219284,-0.190408 H,0,1.135621,-1.370868,-1.214554 H,0,1.163537,-2.061104,0.395824 C,0,1.402001,0.094835,0.342665 H,0,2.465882,0.132557,0.086256 H,0,1.35588,0.09238,1.442565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5083 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1009 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.095 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.549 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5549 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.549 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.095 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3724 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.11 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.5163 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.3721 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.1101 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 119.5166 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1296 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.3938 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 111.3759 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.947 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 108.9724 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.8474 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 107.9489 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.0542 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 113.7823 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.2404 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.0024 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 110.5083 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.0023 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.5079 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 113.7828 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.2396 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 107.951 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.0529 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 111.3786 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 111.3943 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.128 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.8475 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.9709 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9465 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.5985 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.5957 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 44.4685 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 167.4903 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -75.8816 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -135.9281 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -12.9063 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 103.7218 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 75.8822 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -167.4885 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -44.4692 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -103.7239 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 12.9055 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 135.9248 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -79.1318 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 165.8505 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 41.9846 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 160.4244 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 45.4067 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -78.4592 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 44.7681 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -70.2496 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 165.8845 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -120.5403 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 123.0623 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) -0.0109 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -0.0139 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -116.4113 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 120.5155 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 116.3849 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -0.0126 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -123.0858 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -41.9693 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -165.8718 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 78.4732 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 79.1488 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -44.7537 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -160.4087 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -165.834 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.2634 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.3915 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666820 1.303671 -0.180154 2 6 0 -0.669793 1.302161 -0.180101 3 1 0 1.231998 2.159203 -0.542546 4 1 0 -1.236927 2.156417 -0.542449 5 6 0 -1.402200 0.091643 0.342718 6 1 0 -1.356012 0.089218 1.442616 7 1 0 -2.466177 0.126966 0.086362 8 6 0 -0.776054 -1.221001 -0.190519 9 1 0 -1.132374 -1.373124 -1.214752 10 1 0 -1.159000 -2.063794 0.395471 11 6 0 0.778821 -1.219284 -0.190408 12 1 0 1.135621 -1.370868 -1.214554 13 1 0 1.163537 -2.061104 0.395824 14 6 0 1.402001 0.094835 0.342665 15 1 0 2.465882 0.132557 0.086256 16 1 0 1.355880 0.092380 1.442565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 H 1.087515 2.117238 0.000000 4 H 2.117235 1.087516 2.468927 0.000000 5 C 2.454231 1.508348 3.463740 2.252582 0.000000 6 H 2.863587 2.139004 3.863095 2.868445 1.100870 7 H 3.357281 2.163118 4.266381 2.454614 1.094995 8 C 2.907914 2.525420 3.947401 3.426837 1.549011 9 H 3.387141 2.905449 4.303423 3.594521 2.155008 10 H 3.873601 3.449675 4.942717 4.323881 2.169755 11 C 2.525461 2.907967 3.426886 3.947471 2.599924 12 H 2.905670 3.387432 3.594758 4.303771 3.317314 13 H 3.449665 3.873544 4.323912 4.942678 3.349649 14 C 1.508349 2.454231 2.252580 3.463739 2.804203 15 H 2.163124 3.357287 2.454619 4.266389 3.876791 16 H 2.138983 2.863558 2.868409 3.863053 2.969288 6 7 8 9 10 6 H 0.000000 7 H 1.753088 0.000000 8 C 2.172592 2.179494 0.000000 9 H 3.041392 2.392112 1.095061 0.000000 10 H 2.402246 2.569764 1.095597 1.752299 0.000000 11 C 2.989391 3.524061 1.554876 2.173848 2.193536 12 H 3.924365 4.112036 2.173847 2.267996 2.887492 13 H 3.473872 4.249499 2.193532 2.887642 2.322539 14 C 2.969269 3.876793 2.599929 3.317154 3.349805 15 H 4.055671 4.932062 3.524042 4.111830 4.249628 16 H 2.711894 4.055688 2.989494 3.924340 3.474207 11 12 13 14 15 11 C 0.000000 12 H 1.095061 0.000000 13 H 1.095598 1.752291 0.000000 14 C 1.549009 2.155035 2.169738 0.000000 15 H 2.179493 2.392068 2.569841 1.094994 0.000000 16 H 2.172570 3.041363 2.402115 1.100869 1.753081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666839 1.303661 -0.180154 2 6 0 -0.669774 1.302171 -0.180101 3 1 0 1.232029 2.159185 -0.542546 4 1 0 -1.236896 2.156435 -0.542449 5 6 0 -1.402199 0.091663 0.342718 6 1 0 -1.356011 0.089238 1.442616 7 1 0 -2.466175 0.127002 0.086362 8 6 0 -0.776072 -1.220990 -0.190519 9 1 0 -1.132394 -1.373108 -1.214752 10 1 0 -1.159030 -2.063777 0.395471 11 6 0 0.778803 -1.219295 -0.190408 12 1 0 1.135601 -1.370884 -1.214554 13 1 0 1.163507 -2.061121 0.395824 14 6 0 1.402002 0.094815 0.342665 15 1 0 2.465884 0.132521 0.086256 16 1 0 1.355881 0.092360 1.442565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6233863 4.5533720 2.5892337 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0884650096 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= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\reoptmise step2.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=50194461. 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) = -234.653578148 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 6.05D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 9.96D+00 1.12D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.07D-02 4.51D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.22D-04 1.65D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 8.53D-08 5.06D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 3.74D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 2.28D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 59.30 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17975 -10.17974 -10.17779 -10.17761 -10.17315 Alpha occ. eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 Alpha occ. eigenvalues -- -0.58687 -0.49470 -0.48608 -0.46473 -0.39568 Alpha occ. eigenvalues -- -0.39501 -0.39044 -0.37111 -0.36998 -0.31752 Alpha occ. eigenvalues -- -0.31245 -0.29634 -0.23390 Alpha virt. eigenvalues -- 0.02804 0.08810 0.11465 0.13087 0.14807 Alpha virt. eigenvalues -- 0.15048 0.16888 0.18647 0.19090 0.20904 Alpha virt. eigenvalues -- 0.21370 0.23340 0.24782 0.25035 0.31014 Alpha virt. eigenvalues -- 0.36633 0.41624 0.49679 0.51237 0.54387 Alpha virt. eigenvalues -- 0.56319 0.58046 0.61370 0.61855 0.62692 Alpha virt. eigenvalues -- 0.63502 0.65367 0.68903 0.70436 0.71447 Alpha virt. eigenvalues -- 0.76935 0.80673 0.83471 0.83619 0.83881 Alpha virt. eigenvalues -- 0.84289 0.85835 0.86860 0.90603 0.90639 Alpha virt. eigenvalues -- 0.91696 0.93130 0.95313 0.96207 1.10910 Alpha virt. eigenvalues -- 1.13234 1.14226 1.26469 1.33143 1.37342 Alpha virt. eigenvalues -- 1.42295 1.43600 1.51213 1.55397 1.63630 Alpha virt. eigenvalues -- 1.66301 1.69133 1.74891 1.78029 1.83033 Alpha virt. eigenvalues -- 1.84861 1.84985 1.90817 1.91114 1.94541 Alpha virt. eigenvalues -- 1.99669 2.00594 2.01542 2.07803 2.12877 Alpha virt. eigenvalues -- 2.15113 2.15354 2.21776 2.21903 2.28713 Alpha virt. eigenvalues -- 2.30576 2.33579 2.33762 2.36826 2.38567 Alpha virt. eigenvalues -- 2.40189 2.43729 2.47938 2.48075 2.50033 Alpha virt. eigenvalues -- 2.50524 2.54935 2.62434 2.64019 2.65564 Alpha virt. eigenvalues -- 2.71808 2.72297 2.75270 2.76930 2.80795 Alpha virt. eigenvalues -- 2.82454 2.87557 2.88598 2.96968 3.04060 Alpha virt. eigenvalues -- 3.16061 3.22024 3.26275 3.29602 3.30154 Alpha virt. eigenvalues -- 3.34394 3.43461 3.47901 3.48949 3.56378 Alpha virt. eigenvalues -- 3.67064 4.20393 4.32157 4.43435 4.55238 Alpha virt. eigenvalues -- 4.62736 4.81341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840508 0.684826 0.377105 -0.041250 -0.050021 -0.011121 2 C 0.684826 4.840518 -0.041251 0.377106 0.387417 -0.037019 3 H 0.377105 -0.041251 0.640108 -0.009145 0.006102 -0.000165 4 H -0.041250 0.377106 -0.009145 0.640107 -0.051178 0.003761 5 C -0.050021 0.387417 0.006102 -0.051178 4.923848 0.378791 6 H -0.011121 -0.037019 -0.000165 0.003761 0.378791 0.635879 7 H 0.005455 -0.030236 -0.000152 -0.006510 0.376935 -0.040520 8 C -0.021203 -0.038826 -0.000050 0.003680 0.371574 -0.038651 9 H 0.001617 -0.002483 -0.000009 0.000244 -0.038243 0.006016 10 H 0.000773 0.004410 0.000013 -0.000162 -0.031514 -0.006887 11 C -0.038824 -0.021206 0.003680 -0.000050 -0.042719 -0.004379 12 H -0.002482 0.001615 0.000243 -0.000009 0.002304 -0.000026 13 H 0.004409 0.000773 -0.000162 0.000013 0.002212 0.000843 14 C 0.387422 -0.050017 -0.051178 0.006101 -0.019797 0.002939 15 H -0.030235 0.005455 -0.006510 -0.000152 0.000231 -0.000097 16 H -0.037022 -0.011122 0.003760 -0.000165 0.002940 0.003365 7 8 9 10 11 12 1 C 0.005455 -0.021203 0.001617 0.000773 -0.038824 -0.002482 2 C -0.030236 -0.038826 -0.002483 0.004410 -0.021206 0.001615 3 H -0.000152 -0.000050 -0.000009 0.000013 0.003680 0.000243 4 H -0.006510 0.003680 0.000244 -0.000162 -0.000050 -0.000009 5 C 0.376935 0.371574 -0.038243 -0.031514 -0.042719 0.002304 6 H -0.040520 -0.038651 0.006016 -0.006887 -0.004379 -0.000026 7 H 0.636514 -0.030786 -0.008000 0.000113 0.004753 -0.000175 8 C -0.030786 4.918177 0.386109 0.372673 0.367543 -0.034962 9 H -0.008000 0.386109 0.634446 -0.039572 -0.034964 -0.012498 10 H 0.000113 0.372673 -0.039572 0.647951 -0.034122 0.004971 11 C 0.004753 0.367543 -0.034964 -0.034122 4.918185 0.386109 12 H -0.000175 -0.034962 -0.012498 0.004971 0.386109 0.634444 13 H -0.000147 -0.034123 0.004973 -0.011430 0.372674 -0.039573 14 C 0.000231 -0.042721 0.002302 0.002214 0.371566 -0.038238 15 H -0.000003 0.004753 -0.000175 -0.000147 -0.030787 -0.008002 16 H -0.000097 -0.004377 -0.000026 0.000842 -0.038651 0.006015 13 14 15 16 1 C 0.004409 0.387422 -0.030235 -0.037022 2 C 0.000773 -0.050017 0.005455 -0.011122 3 H -0.000162 -0.051178 -0.006510 0.003760 4 H 0.000013 0.006101 -0.000152 -0.000165 5 C 0.002212 -0.019797 0.000231 0.002940 6 H 0.000843 0.002939 -0.000097 0.003365 7 H -0.000147 0.000231 -0.000003 -0.000097 8 C -0.034123 -0.042721 0.004753 -0.004377 9 H 0.004973 0.002302 -0.000175 -0.000026 10 H -0.011430 0.002214 -0.000147 0.000842 11 C 0.372674 0.371566 -0.030787 -0.038651 12 H -0.039573 -0.038238 -0.008002 0.006015 13 H 0.647954 -0.031514 0.000115 -0.006891 14 C -0.031514 4.923843 0.376934 0.378797 15 H 0.000115 0.376934 0.636514 -0.040521 16 H -0.006891 0.378797 -0.040521 0.635877 Mulliken charges: 1 1 C -0.069956 2 C -0.069960 3 H 0.077611 4 H 0.077611 5 C -0.218882 6 H 0.107271 7 H 0.092627 8 C -0.178810 9 H 0.100265 10 H 0.089874 11 C -0.178808 12 H 0.100264 13 H 0.089874 14 C -0.218884 15 H 0.092627 16 H 0.107275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007655 2 C 0.007651 5 C -0.018983 8 C 0.011328 11 C 0.011330 14 C -0.018981 APT charges: 1 1 C -0.019482 2 C -0.019489 3 H -0.007950 4 H -0.007950 5 C 0.116032 6 H -0.052541 7 H -0.044578 8 C 0.116344 9 H -0.050973 10 H -0.056845 11 C 0.116343 12 H -0.050975 13 H -0.056847 14 C 0.116031 15 H -0.044578 16 H -0.052542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027432 2 C -0.027439 5 C 0.018913 8 C 0.008526 11 C 0.008522 14 C 0.018911 Electronic spatial extent (au): = 550.6240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.2416 Z= 0.0848 Tot= 0.2561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7628 YY= -38.0684 ZZ= -38.4868 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0099 YY= -0.2957 ZZ= -0.7141 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 1.2222 ZZZ= 1.2048 XYY= 0.0024 XXY= 1.7637 XXZ= -1.0264 XZZ= 0.0022 YZZ= -1.7824 YYZ= -1.6954 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4387 YYYY= -329.9608 ZZZZ= -86.1092 XXXY= -0.0004 XXXZ= 0.0053 YYYX= 0.0055 YYYZ= -8.5540 ZZZX= -0.0020 ZZZY= 1.9613 XXYY= -108.7651 XXZZ= -70.7108 YYZZ= -71.2694 XXYZ= -1.7546 YYXZ= 0.0051 ZZXY= 0.0007 N-N= 2.360884650096D+02 E-N=-1.014498438469D+03 KE= 2.322867426995D+02 Exact polarizability: 70.177 0.010 60.662 0.003 -3.466 47.051 Approx polarizability: 103.304 0.027 78.801 0.005 -5.608 69.521 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 --- -31.8980 -5.4412 -0.0004 -0.0004 0.0007 3.9648 Low frequencies --- 5.0567 184.7659 417.2565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3508301 0.7524666 2.0966689 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 -- -31.8676 184.7658 417.2565 Red. masses -- 1.6396 1.7683 2.1909 Frc consts -- 0.0010 0.0356 0.2247 IR Inten -- 0.0629 0.1185 0.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.03 0.07 0.01 0.09 0.18 2 6 -0.02 0.00 0.05 0.00 0.03 0.07 0.01 -0.09 -0.18 3 1 -0.05 0.00 -0.09 -0.03 0.12 0.24 0.00 0.16 0.33 4 1 -0.05 0.00 0.09 0.03 0.12 0.24 0.00 -0.16 -0.33 5 6 0.02 -0.02 0.06 -0.10 0.00 -0.13 0.05 -0.03 0.01 6 1 0.12 -0.12 0.05 -0.40 0.03 -0.11 0.42 0.04 0.00 7 1 0.00 -0.01 0.15 -0.03 0.00 -0.40 -0.02 0.00 0.34 8 6 0.00 0.06 -0.13 0.00 -0.03 0.06 -0.08 -0.04 -0.02 9 1 0.16 0.35 -0.23 0.03 -0.17 0.07 -0.08 -0.02 -0.03 10 1 -0.16 -0.07 -0.42 0.01 0.03 0.15 -0.08 -0.04 -0.02 11 6 0.00 -0.06 0.13 0.00 -0.03 0.06 -0.08 0.04 0.02 12 1 0.16 -0.35 0.24 -0.03 -0.17 0.07 -0.08 0.02 0.03 13 1 -0.16 0.07 0.42 -0.01 0.03 0.15 -0.08 0.04 0.02 14 6 0.02 0.02 -0.06 0.10 0.00 -0.12 0.05 0.03 -0.01 15 1 0.00 0.01 -0.15 0.03 0.00 -0.40 -0.02 0.00 -0.34 16 1 0.12 0.12 -0.05 0.40 0.03 -0.11 0.42 -0.04 0.00 4 5 6 A A A Frequencies -- 445.6128 529.9549 697.2724 Red. masses -- 2.4767 4.0665 1.7670 Frc consts -- 0.2898 0.6729 0.5062 IR Inten -- 1.7384 0.0133 0.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 0.17 0.09 -0.14 0.07 0.11 0.04 2 6 0.00 0.14 0.01 0.17 -0.09 0.14 0.07 -0.12 -0.04 3 1 0.09 0.20 0.30 0.05 0.12 -0.26 0.00 0.19 0.12 4 1 -0.09 0.20 0.30 0.05 -0.12 0.26 0.00 -0.19 -0.11 5 6 0.16 -0.01 -0.07 0.01 -0.15 -0.04 -0.04 -0.02 0.09 6 1 0.34 -0.02 -0.07 -0.07 -0.33 -0.03 -0.38 0.14 0.10 7 1 0.12 -0.02 0.14 0.04 0.16 -0.10 0.04 0.00 -0.28 8 6 0.02 -0.12 0.00 -0.16 -0.17 -0.06 0.01 0.03 0.07 9 1 -0.06 -0.30 0.06 -0.12 -0.27 -0.06 -0.01 0.33 0.03 10 1 -0.01 0.02 0.20 -0.07 -0.17 0.01 -0.01 -0.14 -0.18 11 6 -0.02 -0.12 0.00 -0.16 0.17 0.06 0.01 -0.03 -0.07 12 1 0.06 -0.30 0.06 -0.12 0.27 0.06 -0.01 -0.33 -0.03 13 1 0.01 0.02 0.20 -0.07 0.17 -0.01 -0.01 0.14 0.18 14 6 -0.16 -0.01 -0.07 0.01 0.15 0.04 -0.04 0.02 -0.09 15 1 -0.12 -0.02 0.14 0.04 -0.16 0.10 0.04 0.00 0.28 16 1 -0.34 -0.02 -0.07 -0.07 0.33 0.03 -0.38 -0.14 -0.10 7 8 9 A A A Frequencies -- 697.8742 764.1605 817.0109 Red. masses -- 1.3332 1.3343 3.0743 Frc consts -- 0.3826 0.4591 1.2091 IR Inten -- 27.7365 2.0646 0.4318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.08 0.00 -0.04 0.02 -0.02 -0.09 0.04 2 6 0.00 0.07 0.08 0.00 -0.04 0.02 0.02 -0.09 0.04 3 1 0.02 -0.23 -0.60 -0.08 0.00 -0.01 0.03 -0.16 -0.04 4 1 -0.02 -0.23 -0.60 0.08 0.00 -0.01 -0.03 -0.16 -0.04 5 6 0.02 0.01 0.01 -0.07 0.02 -0.01 0.15 -0.06 -0.05 6 1 -0.13 -0.11 0.01 0.20 -0.10 -0.02 -0.04 -0.12 -0.05 7 1 0.05 0.05 -0.12 -0.13 0.10 0.25 0.19 -0.19 -0.23 8 6 0.00 -0.05 -0.03 -0.04 0.03 -0.06 0.15 0.18 0.01 9 1 -0.05 -0.12 0.00 -0.22 -0.36 0.06 0.01 -0.07 0.10 10 1 0.01 0.00 0.06 0.21 0.17 0.30 0.31 0.26 0.23 11 6 0.00 -0.05 -0.03 0.04 0.03 -0.06 -0.15 0.17 0.01 12 1 0.05 -0.12 0.00 0.22 -0.36 0.06 -0.01 -0.07 0.10 13 1 -0.01 0.00 0.06 -0.21 0.16 0.30 -0.31 0.26 0.23 14 6 -0.02 0.01 0.01 0.07 0.02 -0.01 -0.15 -0.06 -0.05 15 1 -0.05 0.05 -0.11 0.13 0.10 0.25 -0.19 -0.19 -0.23 16 1 0.12 -0.11 0.01 -0.20 -0.10 -0.02 0.04 -0.12 -0.05 10 11 12 A A A Frequencies -- 887.3400 942.9894 958.4579 Red. masses -- 2.3515 2.5351 1.6198 Frc consts -- 1.0909 1.3282 0.8767 IR Inten -- 1.9962 0.8324 2.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.03 0.05 0.15 -0.05 0.01 0.03 -0.07 2 6 0.06 0.09 -0.03 -0.05 0.15 -0.05 -0.01 0.03 -0.07 3 1 0.28 -0.20 0.12 0.09 0.11 -0.11 0.10 0.08 0.17 4 1 0.28 0.20 -0.12 -0.09 0.11 -0.11 -0.10 0.08 0.17 5 6 -0.15 0.03 0.08 -0.12 -0.13 0.01 0.01 0.00 0.12 6 1 0.03 0.06 0.07 0.09 -0.16 0.00 -0.34 0.07 0.13 7 1 -0.18 0.07 0.21 -0.18 -0.45 0.22 0.09 -0.04 -0.24 8 6 0.05 -0.14 -0.02 0.09 0.04 0.03 0.01 -0.03 -0.07 9 1 0.16 -0.05 -0.07 0.17 -0.03 0.01 -0.34 -0.09 0.06 10 1 0.21 -0.32 -0.18 0.21 -0.05 -0.03 0.29 -0.04 0.09 11 6 0.05 0.14 0.02 -0.09 0.04 0.03 -0.01 -0.03 -0.07 12 1 0.16 0.05 0.07 -0.17 -0.03 0.01 0.34 -0.09 0.06 13 1 0.21 0.32 0.18 -0.21 -0.05 -0.03 -0.29 -0.04 0.09 14 6 -0.15 -0.03 -0.08 0.12 -0.13 0.01 -0.01 0.00 0.12 15 1 -0.18 -0.07 -0.21 0.19 -0.45 0.22 -0.09 -0.04 -0.24 16 1 0.03 -0.06 -0.07 -0.09 -0.16 0.00 0.34 0.07 0.13 13 14 15 A A A Frequencies -- 975.2128 999.1699 1050.1650 Red. masses -- 1.2670 2.3560 1.8542 Frc consts -- 0.7100 1.3858 1.2048 IR Inten -- 0.0110 0.5446 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 0.06 0.15 0.02 -0.06 0.06 -0.03 2 6 0.01 0.01 0.09 0.06 -0.15 -0.02 -0.06 -0.06 0.03 3 1 0.01 0.28 0.59 -0.01 0.03 -0.36 -0.29 0.21 -0.03 4 1 0.01 -0.28 -0.59 -0.01 -0.03 0.36 -0.29 -0.21 0.03 5 6 -0.03 0.01 0.01 -0.13 0.04 0.01 0.05 0.14 0.00 6 1 0.00 -0.14 0.01 0.13 -0.12 0.00 -0.03 0.22 0.01 7 1 -0.04 0.04 0.04 -0.17 0.18 0.21 0.08 0.47 -0.07 8 6 0.02 0.04 -0.03 0.06 0.10 -0.06 0.01 -0.09 -0.03 9 1 0.00 -0.10 0.00 0.07 -0.24 -0.01 0.10 -0.08 -0.06 10 1 0.03 0.11 0.09 0.13 0.24 0.18 0.08 -0.13 -0.06 11 6 0.02 -0.04 0.03 0.06 -0.10 0.06 0.01 0.09 0.03 12 1 0.00 0.10 0.00 0.07 0.24 0.01 0.10 0.08 0.06 13 1 0.03 -0.11 -0.09 0.13 -0.24 -0.18 0.08 0.13 0.06 14 6 -0.03 -0.01 -0.01 -0.13 -0.04 -0.01 0.05 -0.14 0.00 15 1 -0.03 -0.04 -0.04 -0.17 -0.18 -0.21 0.08 -0.47 0.07 16 1 0.00 0.14 -0.01 0.13 0.12 0.00 -0.03 -0.22 -0.01 16 17 18 A A A Frequencies -- 1079.3601 1097.3045 1171.2498 Red. masses -- 2.7578 2.0061 1.0608 Frc consts -- 1.8930 1.4232 0.8574 IR Inten -- 0.5538 1.4128 0.9421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.03 -0.02 -0.03 0.09 0.01 0.00 -0.03 2 6 0.02 -0.05 0.03 -0.02 0.03 -0.09 -0.01 0.00 -0.03 3 1 -0.32 0.12 -0.03 0.05 -0.12 0.02 0.32 -0.14 0.12 4 1 0.32 0.12 -0.03 0.05 0.12 -0.02 -0.32 -0.14 0.12 5 6 -0.04 0.13 0.01 0.05 0.01 0.13 -0.01 0.01 0.02 6 1 0.10 0.27 0.00 -0.33 -0.25 0.14 -0.03 -0.30 0.02 7 1 -0.06 0.06 0.09 0.14 0.00 -0.26 0.00 0.39 0.00 8 6 0.22 -0.10 -0.03 -0.02 0.00 -0.12 0.03 0.00 0.01 9 1 0.21 -0.05 -0.03 -0.11 -0.29 -0.05 0.29 -0.14 -0.06 10 1 0.32 -0.20 -0.12 0.10 0.14 0.16 0.08 -0.04 -0.03 11 6 -0.22 -0.10 -0.03 -0.02 0.00 0.12 -0.03 0.00 0.01 12 1 -0.21 -0.05 -0.03 -0.11 0.29 0.05 -0.29 -0.14 -0.06 13 1 -0.32 -0.20 -0.12 0.10 -0.14 -0.16 -0.08 -0.04 -0.03 14 6 0.04 0.13 0.01 0.05 -0.01 -0.13 0.01 0.01 0.02 15 1 0.06 0.06 0.09 0.14 0.00 0.26 -0.01 0.39 0.00 16 1 -0.10 0.27 0.00 -0.33 0.25 -0.14 0.03 -0.30 0.02 19 20 21 A A A Frequencies -- 1192.7736 1245.3886 1252.0716 Red. masses -- 1.1274 1.2680 1.2281 Frc consts -- 0.9451 1.1588 1.1343 IR Inten -- 0.6276 1.1943 5.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.05 -0.02 0.01 0.01 0.02 -0.04 2 6 0.01 -0.01 -0.03 -0.05 -0.02 0.01 0.01 -0.02 0.04 3 1 -0.30 0.20 0.00 0.41 -0.23 0.09 0.02 0.03 -0.01 4 1 0.30 0.20 0.00 -0.41 -0.23 0.09 0.02 -0.03 0.01 5 6 0.00 0.03 0.05 -0.03 0.07 0.01 -0.01 -0.01 0.00 6 1 -0.09 -0.36 0.05 0.01 0.15 0.01 0.02 0.55 0.00 7 1 0.03 -0.13 -0.06 -0.05 -0.31 0.03 -0.01 -0.28 0.00 8 6 0.02 -0.01 -0.02 0.05 -0.03 -0.04 0.00 0.00 -0.09 9 1 0.17 -0.13 -0.05 -0.02 -0.03 -0.01 -0.27 -0.04 0.01 10 1 -0.32 0.22 0.09 -0.29 0.21 0.08 0.15 0.02 0.05 11 6 -0.02 -0.01 -0.02 -0.05 -0.03 -0.04 0.00 0.00 0.09 12 1 -0.17 -0.13 -0.05 0.02 -0.03 -0.01 -0.27 0.04 -0.01 13 1 0.32 0.22 0.09 0.29 0.21 0.08 0.15 -0.02 -0.05 14 6 0.00 0.03 0.05 0.03 0.07 0.01 -0.01 0.01 0.00 15 1 -0.03 -0.13 -0.06 0.05 -0.31 0.03 -0.01 0.28 0.00 16 1 0.09 -0.36 0.05 -0.01 0.15 0.01 0.02 -0.55 0.00 22 23 24 A A A Frequencies -- 1292.9706 1343.0226 1346.1440 Red. masses -- 1.1722 1.1951 1.3045 Frc consts -- 1.1546 1.2700 1.3928 IR Inten -- 0.9628 0.1141 0.2027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.04 -0.01 0.01 2 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.01 3 1 -0.02 -0.02 0.01 0.04 -0.01 0.03 -0.27 0.16 -0.07 4 1 -0.02 0.02 -0.01 -0.04 -0.01 0.03 -0.27 -0.16 0.07 5 6 0.01 -0.04 -0.03 -0.01 0.06 -0.04 0.00 0.09 -0.01 6 1 0.04 -0.10 -0.03 0.07 -0.45 -0.04 0.02 -0.22 -0.01 7 1 0.01 0.30 0.00 -0.02 -0.05 0.00 -0.02 -0.46 -0.01 8 6 -0.01 0.06 -0.01 0.03 -0.03 0.04 -0.05 0.02 0.01 9 1 -0.30 0.14 0.08 -0.37 0.33 0.12 0.08 -0.05 -0.03 10 1 0.48 -0.20 -0.07 0.05 -0.08 -0.02 0.28 -0.19 -0.08 11 6 -0.01 -0.06 0.01 -0.03 -0.03 0.04 -0.05 -0.02 -0.01 12 1 -0.30 -0.14 -0.08 0.37 0.33 0.12 0.08 0.05 0.03 13 1 0.48 0.20 0.07 -0.05 -0.08 -0.02 0.27 0.19 0.08 14 6 0.01 0.04 0.03 0.01 0.06 -0.04 0.00 -0.09 0.01 15 1 0.01 -0.30 0.00 0.02 -0.05 0.00 -0.02 0.46 0.01 16 1 0.03 0.10 0.03 -0.07 -0.45 -0.04 0.02 0.22 0.01 25 26 27 A A A Frequencies -- 1366.1976 1389.7041 1419.2209 Red. masses -- 1.4100 1.4448 1.5953 Frc consts -- 1.5506 1.6440 1.8931 IR Inten -- 1.4477 0.7304 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.02 0.01 0.08 -0.11 0.05 2 6 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.08 0.11 -0.05 3 1 0.05 -0.01 -0.01 0.04 -0.05 0.02 -0.55 0.24 -0.10 4 1 0.05 0.01 0.01 -0.04 -0.05 0.02 -0.55 -0.24 0.10 5 6 -0.02 0.07 -0.02 0.03 0.09 0.00 -0.03 -0.05 0.01 6 1 0.04 -0.29 -0.02 -0.01 -0.14 0.00 -0.07 0.06 0.02 7 1 -0.03 -0.11 0.00 0.03 -0.44 -0.05 -0.06 0.12 0.09 8 6 0.07 -0.08 -0.03 -0.10 0.01 0.01 0.04 -0.01 -0.01 9 1 -0.48 0.32 0.10 0.23 -0.18 -0.07 -0.12 0.02 0.04 10 1 -0.15 0.08 0.06 0.30 -0.26 -0.11 -0.19 0.12 0.03 11 6 0.07 0.08 0.03 0.10 0.01 0.01 0.04 0.01 0.01 12 1 -0.48 -0.32 -0.10 -0.23 -0.18 -0.07 -0.12 -0.02 -0.04 13 1 -0.15 -0.08 -0.06 -0.30 -0.26 -0.11 -0.19 -0.12 -0.03 14 6 -0.02 -0.07 0.02 -0.03 0.09 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.11 0.00 -0.03 -0.44 -0.05 -0.06 -0.12 -0.09 16 1 0.04 0.29 0.02 0.01 -0.14 0.00 -0.07 -0.06 -0.02 28 29 30 A A A Frequencies -- 1495.5102 1504.8685 1504.8964 Red. masses -- 1.0823 1.0881 1.0907 Frc consts -- 1.4261 1.4519 1.4553 IR Inten -- 0.0431 0.3736 4.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 1 -0.03 0.00 -0.01 0.04 -0.01 0.01 0.01 -0.01 0.00 4 1 -0.03 0.00 0.01 0.04 0.01 -0.01 -0.01 -0.01 0.00 5 6 -0.04 0.00 0.03 0.03 0.01 -0.02 -0.04 0.00 0.04 6 1 0.43 0.00 0.00 -0.25 -0.02 0.00 0.47 0.01 0.00 7 1 0.09 0.01 -0.43 -0.04 -0.02 0.25 0.09 0.00 -0.46 8 6 0.02 0.02 0.01 0.03 0.03 0.01 0.01 0.02 0.01 9 1 -0.11 -0.20 0.08 -0.21 -0.35 0.14 -0.07 -0.14 0.05 10 1 -0.12 -0.08 -0.20 -0.17 -0.16 -0.36 -0.08 -0.05 -0.13 11 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 0.01 0.01 12 1 -0.11 0.20 -0.08 -0.21 0.36 -0.14 0.06 -0.12 0.04 13 1 -0.12 0.08 0.20 -0.18 0.16 0.37 0.06 -0.04 -0.11 14 6 -0.04 0.00 -0.03 0.02 -0.01 0.02 0.05 -0.01 0.04 15 1 0.09 -0.01 0.43 -0.04 0.02 -0.22 -0.09 0.00 -0.47 16 1 0.43 0.00 0.00 -0.22 0.02 0.00 -0.48 0.01 0.00 31 32 33 A A A Frequencies -- 1526.6538 1716.5513 3000.1708 Red. masses -- 1.0934 6.1901 1.0715 Frc consts -- 1.5015 10.7463 5.6824 IR Inten -- 0.3617 1.6066 48.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.48 -0.06 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.48 -0.06 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.15 0.36 -0.15 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.15 0.36 -0.15 0.01 -0.01 0.00 5 6 -0.01 0.00 0.01 0.06 0.01 -0.01 0.01 0.00 -0.05 6 1 0.14 0.02 0.00 0.02 0.03 0.01 0.04 0.00 0.69 7 1 0.03 -0.01 -0.15 0.10 0.22 -0.13 -0.14 0.00 -0.05 8 6 -0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 9 1 0.23 0.38 -0.16 0.00 -0.05 0.01 -0.01 -0.01 -0.04 10 1 0.21 0.16 0.40 0.02 -0.05 -0.06 0.02 0.04 -0.03 11 6 0.03 -0.04 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 12 1 -0.23 0.38 -0.16 0.00 -0.05 0.01 0.01 -0.01 -0.04 13 1 -0.21 0.16 0.40 -0.02 -0.05 -0.06 -0.02 0.04 -0.03 14 6 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.03 -0.01 -0.15 -0.10 0.22 -0.13 0.14 0.00 -0.05 16 1 -0.14 0.02 0.00 -0.02 0.03 0.01 -0.04 0.00 0.69 34 35 36 A A A Frequencies -- 3003.5435 3042.0152 3055.5862 Red. masses -- 1.0717 1.0606 1.0627 Frc consts -- 5.6961 5.7828 5.8461 IR Inten -- 13.6649 21.8907 55.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 0.01 6 1 0.04 0.00 0.68 0.00 0.00 0.02 0.00 0.00 -0.04 7 1 -0.14 0.00 -0.05 0.08 0.00 0.02 -0.16 0.00 -0.04 8 6 0.00 0.00 0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 9 1 -0.02 -0.01 -0.05 -0.15 -0.05 -0.45 0.14 0.05 0.44 10 1 0.02 0.05 -0.03 -0.17 -0.39 0.29 0.17 0.38 -0.28 11 6 0.00 0.00 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 12 1 -0.02 0.01 0.05 -0.15 0.05 0.45 -0.14 0.05 0.44 13 1 0.02 -0.05 0.03 -0.17 0.39 -0.29 -0.17 0.38 -0.28 14 6 0.01 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 0.01 15 1 -0.14 0.00 0.05 0.08 0.00 -0.02 0.16 0.00 -0.04 16 1 0.04 0.00 -0.68 0.00 0.00 -0.02 0.00 0.00 -0.04 37 38 39 A A A Frequencies -- 3072.7382 3081.3580 3082.6986 Red. masses -- 1.0999 1.0902 1.0966 Frc consts -- 6.1186 6.0988 6.1401 IR Inten -- 26.9997 8.1583 48.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 -0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 4 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 5 6 0.03 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 -0.02 6 1 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 0.16 7 1 -0.35 0.01 -0.09 0.63 -0.02 0.16 0.56 -0.02 0.14 8 6 0.00 0.02 -0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 9 1 0.13 0.06 0.38 0.00 0.00 -0.01 0.10 0.04 0.29 10 1 -0.15 -0.34 0.24 0.08 0.19 -0.13 -0.06 -0.14 0.10 11 6 0.00 -0.02 0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 12 1 0.13 -0.06 -0.38 0.01 0.00 -0.01 0.10 -0.04 -0.29 13 1 -0.15 0.34 -0.24 -0.08 0.19 -0.13 -0.06 0.14 -0.09 14 6 0.03 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 0.02 15 1 -0.35 -0.01 0.09 -0.63 -0.02 0.16 0.56 0.02 -0.14 16 1 0.01 0.00 0.00 0.01 0.00 0.10 0.00 0.00 -0.16 40 41 42 A A A Frequencies -- 3100.2689 3162.3233 3185.5822 Red. masses -- 1.1052 1.0849 1.0995 Frc consts -- 6.2586 6.3921 6.5738 IR Inten -- 68.9314 8.9908 39.6411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.02 2 6 0.00 0.00 0.00 -0.03 0.05 -0.02 0.04 -0.05 0.02 3 1 -0.01 -0.01 0.01 0.36 0.55 -0.23 0.37 0.55 -0.23 4 1 0.01 -0.01 0.01 0.37 -0.55 0.23 -0.37 0.55 -0.23 5 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.15 0.01 -0.04 0.06 0.00 0.01 -0.05 0.00 -0.01 8 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.17 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.07 -0.49 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.01 -0.04 0.06 0.00 -0.01 0.05 0.00 -0.01 16 1 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.35051 396.35268 697.01750 X -0.00154 1.00000 0.00001 Y 0.99999 0.00154 -0.00421 Z 0.00421 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22189 0.21853 0.12426 Rotational constants (GHZ): 4.62339 4.55337 2.58923 1 imaginary frequencies ignored. Zero-point vibrational energy 383387.7 (Joules/Mol) 91.63186 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.84 600.34 641.14 762.49 1003.22 (Kelvin) 1004.08 1099.46 1175.49 1276.68 1356.75 1379.01 1403.11 1437.58 1510.95 1552.96 1578.77 1685.17 1716.13 1791.83 1801.45 1860.29 1932.31 1936.80 1965.65 1999.47 2041.94 2151.70 2165.17 2165.21 2196.51 2469.73 4316.57 4321.42 4376.78 4396.30 4420.98 4433.38 4435.31 4460.59 4549.87 4583.34 Zero-point correction= 0.146025 (Hartree/Particle) Thermal correction to Energy= 0.151040 Thermal correction to Enthalpy= 0.151984 Thermal correction to Gibbs Free Energy= 0.117749 Sum of electronic and zero-point Energies= -234.507553 Sum of electronic and thermal Energies= -234.502538 Sum of electronic and thermal Enthalpies= -234.501594 Sum of electronic and thermal Free Energies= -234.535829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.779 19.733 72.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.181 Vibrational 93.001 13.772 6.744 Vibration 1 0.631 1.861 2.280 Vibration 2 0.780 1.433 0.901 Vibration 3 0.805 1.371 0.809 Vibration 4 0.885 1.184 0.587 Q Log10(Q) Ln(Q) Total Bot 0.690999D-54 -54.160523 -124.709212 Total V=0 0.101394D+14 13.006014 29.947455 Vib (Bot) 0.201115D-66 -66.696556 -153.574497 Vib (Bot) 1 0.108525D+01 0.035529 0.081808 Vib (Bot) 2 0.421700D+00 -0.374997 -0.863462 Vib (Bot) 3 0.386202D+00 -0.413186 -0.951396 Vib (Bot) 4 0.301791D+00 -0.520293 -1.198020 Vib (V=0) 0.295108D+01 0.469980 1.082170 Vib (V=0) 1 0.169489D+01 0.229141 0.527618 Vib (V=0) 2 0.115409D+01 0.062239 0.143310 Vib (V=0) 3 0.113178D+01 0.053764 0.123796 Vib (V=0) 4 0.108402D+01 0.035037 0.080675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117554D+06 5.070237 11.674651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016621 -0.000026059 0.000009246 2 6 -0.000016082 -0.000024650 0.000008743 3 1 -0.000002794 0.000002708 -0.000000464 4 1 0.000002551 0.000002151 -0.000000722 5 6 0.000024280 0.000030420 -0.000013979 6 1 0.000000859 -0.000000460 0.000004377 7 1 -0.000001028 -0.000002711 0.000000910 8 6 -0.000043991 -0.000000497 0.000001230 9 1 0.000002767 -0.000002753 -0.000001726 10 1 0.000002665 -0.000001133 0.000000305 11 6 0.000042507 -0.000005365 0.000001186 12 1 -0.000003055 -0.000001910 -0.000001750 13 1 -0.000002729 -0.000000329 0.000000226 14 6 -0.000023517 0.000032579 -0.000012584 15 1 0.000001271 -0.000002220 0.000000335 16 1 -0.000000324 0.000000229 0.000004669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043991 RMS 0.000013976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028992 RMS 0.000005924 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 --- -0.00005 0.00299 0.00975 0.01334 0.01690 Eigenvalues --- 0.03100 0.03101 0.03835 0.04088 0.04178 Eigenvalues --- 0.04291 0.04900 0.05299 0.06922 0.06929 Eigenvalues --- 0.07518 0.07811 0.08202 0.10021 0.10303 Eigenvalues --- 0.10573 0.11460 0.11941 0.18289 0.19843 Eigenvalues --- 0.20384 0.24181 0.25344 0.26218 0.28495 Eigenvalues --- 0.29674 0.32145 0.32406 0.32839 0.33230 Eigenvalues --- 0.33580 0.33686 0.33787 0.34090 0.35581 Eigenvalues --- 0.35639 0.58730 Eigenvectors required to have negative eigenvalues: D29 D32 D30 D33 D26 1 -0.25927 -0.25398 -0.25397 -0.24868 -0.24179 D31 D34 D27 D28 D38 1 -0.24178 -0.23648 -0.23648 -0.22429 0.16946 Angle between quadratic step and forces= 81.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021676 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52583 0.00000 0.00000 0.00001 0.00001 2.52584 R2 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R3 2.85037 -0.00003 0.00000 -0.00012 -0.00012 2.85025 R4 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R5 2.85036 -0.00003 0.00000 -0.00012 -0.00012 2.85025 R6 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 R7 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R8 2.92721 0.00000 0.00000 0.00002 0.00002 2.92722 R9 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R10 2.07038 0.00000 0.00000 0.00000 0.00000 2.07037 R11 2.93829 0.00003 0.00000 0.00015 0.00015 2.93844 R12 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R13 2.07038 0.00000 0.00000 -0.00001 -0.00001 2.07037 R14 2.92720 0.00000 0.00000 0.00000 0.00000 2.92720 R15 2.06924 0.00000 0.00000 0.00001 0.00001 2.06924 R16 2.08034 0.00000 0.00000 0.00002 0.00002 2.08036 A1 2.11835 -0.00001 0.00000 -0.00003 -0.00003 2.11831 A2 2.07886 0.00000 0.00000 -0.00002 -0.00002 2.07884 A3 2.08595 0.00000 0.00000 0.00006 0.00006 2.08601 A4 2.11834 0.00000 0.00000 -0.00003 -0.00003 2.11831 A5 2.07886 0.00000 0.00000 -0.00002 -0.00002 2.07884 A6 2.08596 0.00000 0.00000 0.00005 0.00005 2.08601 A7 1.90467 0.00000 0.00000 -0.00002 -0.00002 1.90465 A8 1.94419 0.00000 0.00000 0.00005 0.00005 1.94424 A9 1.94388 0.00001 0.00000 0.00007 0.00007 1.94395 A10 1.84912 0.00000 0.00000 -0.00003 -0.00003 1.84910 A11 1.90193 0.00000 0.00000 -0.00006 -0.00006 1.90186 A12 1.91720 -0.00001 0.00000 -0.00002 -0.00002 1.91718 A13 1.88406 0.00001 0.00000 0.00009 0.00009 1.88415 A14 1.90335 0.00000 0.00000 0.00001 0.00001 1.90337 A15 1.98588 -0.00001 0.00000 -0.00006 -0.00006 1.98582 A16 1.85425 0.00000 0.00000 0.00002 0.00002 1.85427 A17 1.90245 0.00000 0.00000 -0.00003 -0.00003 1.90242 A18 1.92873 0.00000 0.00000 -0.00003 -0.00003 1.92870 A19 1.90245 0.00000 0.00000 -0.00002 -0.00002 1.90243 A20 1.92873 0.00000 0.00000 -0.00002 -0.00002 1.92870 A21 1.98588 -0.00001 0.00000 -0.00008 -0.00008 1.98580 A22 1.85423 0.00000 0.00000 0.00004 0.00004 1.85427 A23 1.88410 0.00000 0.00000 0.00003 0.00003 1.88413 A24 1.90333 0.00000 0.00000 0.00007 0.00007 1.90340 A25 1.94392 0.00001 0.00000 -0.00004 -0.00004 1.94389 A26 1.94420 0.00000 0.00000 0.00004 0.00004 1.94424 A27 1.90464 0.00000 0.00000 0.00004 0.00004 1.90468 A28 1.91720 0.00000 0.00000 -0.00002 -0.00002 1.91718 A29 1.90190 0.00000 0.00000 -0.00002 -0.00002 1.90188 A30 1.84912 0.00000 0.00000 -0.00001 -0.00001 1.84911 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.13459 0.00000 0.00000 0.00009 0.00009 -3.13450 D3 3.13454 0.00000 0.00000 0.00001 0.00001 3.13454 D4 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D5 0.77612 0.00000 0.00000 0.00014 0.00014 0.77626 D6 2.92326 0.00000 0.00000 0.00012 0.00012 2.92338 D7 -1.32438 0.00000 0.00000 0.00016 0.00016 -1.32422 D8 -2.37239 0.00000 0.00000 0.00016 0.00016 -2.37224 D9 -0.22526 0.00000 0.00000 0.00014 0.00014 -0.22512 D10 1.81029 0.00000 0.00000 0.00018 0.00018 1.81046 D11 1.32439 0.00000 0.00000 -0.00013 -0.00013 1.32426 D12 -2.92323 0.00000 0.00000 -0.00015 -0.00015 -2.92337 D13 -0.77613 0.00000 0.00000 -0.00009 -0.00009 -0.77622 D14 -1.81032 0.00000 0.00000 -0.00004 -0.00004 -1.81036 D15 0.22524 0.00000 0.00000 -0.00005 -0.00005 0.22519 D16 2.37234 0.00000 0.00000 0.00001 0.00001 2.37234 D17 -1.38111 0.00000 0.00000 -0.00022 -0.00022 -1.38133 D18 2.89464 0.00000 0.00000 -0.00031 -0.00031 2.89433 D19 0.73277 0.00000 0.00000 -0.00024 -0.00024 0.73253 D20 2.79993 0.00000 0.00000 -0.00020 -0.00020 2.79973 D21 0.79250 0.00000 0.00000 -0.00029 -0.00029 0.79221 D22 -1.36937 0.00000 0.00000 -0.00022 -0.00022 -1.36959 D23 0.78135 0.00000 0.00000 -0.00012 -0.00012 0.78123 D24 -1.22609 0.00000 0.00000 -0.00021 -0.00021 -1.22629 D25 2.89523 0.00000 0.00000 -0.00014 -0.00014 2.89509 D26 -2.10382 0.00000 0.00000 0.00050 0.00050 -2.10333 D27 2.14784 0.00000 0.00000 0.00047 0.00047 2.14831 D28 -0.00019 0.00000 0.00000 0.00046 0.00046 0.00027 D29 -0.00024 0.00000 0.00000 0.00055 0.00055 0.00031 D30 -2.03176 0.00000 0.00000 0.00052 0.00052 -2.03124 D31 2.10339 0.00000 0.00000 0.00051 0.00051 2.10390 D32 2.03130 0.00000 0.00000 0.00054 0.00054 2.03184 D33 -0.00022 0.00000 0.00000 0.00052 0.00052 0.00030 D34 -2.14825 0.00000 0.00000 0.00050 0.00050 -2.14775 D35 -0.73250 0.00000 0.00000 -0.00041 -0.00041 -0.73292 D36 -2.89501 0.00000 0.00000 -0.00043 -0.00043 -2.89544 D37 1.36962 0.00000 0.00000 -0.00040 -0.00040 1.36922 D38 1.38141 0.00000 0.00000 -0.00048 -0.00048 1.38093 D39 -0.78110 0.00000 0.00000 -0.00049 -0.00049 -0.78159 D40 -2.79966 0.00000 0.00000 -0.00046 -0.00046 -2.80012 D41 -2.89435 0.00000 0.00000 -0.00038 -0.00038 -2.89472 D42 1.22633 0.00000 0.00000 -0.00039 -0.00039 1.22594 D43 -0.79223 0.00000 0.00000 -0.00036 -0.00036 -0.79259 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-8.713009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5083 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1009 -DE/DX = 0.0 ! ! R7 R(5,7) 1.095 -DE/DX = 0.0 ! ! R8 R(5,8) 1.549 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5549 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R14 R(11,14) 1.549 -DE/DX = 0.0 ! ! R15 R(14,15) 1.095 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.3724 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.11 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.5163 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.3721 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.1101 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.5166 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1296 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3938 -DE/DX = 0.0 ! ! A9 A(2,5,8) 111.3759 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.947 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.9724 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8474 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9489 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0542 -DE/DX = 0.0 ! ! A15 A(5,8,11) 113.7823 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2404 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.0024 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.5083 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.0023 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.5079 -DE/DX = 0.0 ! ! A21 A(8,11,14) 113.7828 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.2396 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.951 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.0529 -DE/DX = 0.0 ! ! A25 A(1,14,11) 111.3786 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.3943 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.128 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8475 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.9709 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9465 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.5985 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.5957 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 44.4685 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 167.4903 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -75.8816 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -135.9281 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -12.9063 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 103.7218 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 75.8822 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -167.4885 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -44.4692 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -103.7239 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 12.9055 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 135.9248 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -79.1318 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 165.8505 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 41.9846 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 160.4244 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 45.4067 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -78.4592 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 44.7681 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -70.2496 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 165.8845 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -120.5403 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.0623 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -0.0109 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -0.0139 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -116.4113 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 120.5155 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 116.3849 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -0.0126 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.0858 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -41.9693 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -165.8718 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 78.4732 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 79.1488 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -44.7537 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -160.4087 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -165.834 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.2634 -DE/DX = 0.0 ! ! 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0034,0.00000032,-0.00000023,-0.00000467|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:52:43 2018.