Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5240. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_at tempt3_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43433 -1.36901 0.32258 H 1.47621 -1.63101 0.38314 C -0.15708 -1.33722 -0.9253 H 0.33765 -1.78634 -1.76646 H -1.22517 -1.27632 -1.00712 C -0.15421 -0.78233 1.42593 H -1.22214 -0.69072 1.47438 H 0.34272 -0.80818 2.37798 C -0.43433 1.36901 -0.32258 H -1.47621 1.63101 -0.38314 C 0.15708 1.33722 0.9253 H -0.33765 1.78634 1.76646 H 1.22517 1.27632 1.00712 C 0.15421 0.78233 -1.42593 H 1.22214 0.69072 -1.47438 H -0.34272 0.80818 -2.37798 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1006 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1005 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9666 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0386 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7631 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6234 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9905 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1746 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9461 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7639 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0396 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.622 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9894 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.9482 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.1725 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1006 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1005 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9666 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6234 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1746 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9461 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0386 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7631 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9905 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.622 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.9482 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.1725 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7639 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0396 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9894 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4655 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6985 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.0849 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.753 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -28.014 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 72.2026 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.696 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.4616 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.0856 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 28.0165 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.749 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.2019 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0131 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.0787 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.812 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8121 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.7203 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.389 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0776 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.8307 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.7214 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 55.0131 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8121 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.0776 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.0787 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.7203 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.8307 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.812 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.389 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.7214 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 92.0849 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.4655 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.6985 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.2026 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.753 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.014 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.0856 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.696 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 14.4616 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 72.2019 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -28.0165 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 178.749 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434326 -1.369012 0.322581 2 1 0 1.476208 -1.631008 0.383144 3 6 0 -0.157082 -1.337218 -0.925299 4 1 0 0.337651 -1.786343 -1.766458 5 1 0 -1.225170 -1.276318 -1.007122 6 6 0 -0.154213 -0.782326 1.425927 7 1 0 -1.222142 -0.690716 1.474384 8 1 0 0.342721 -0.808182 2.377985 9 6 0 -0.434326 1.369012 -0.322581 10 1 0 -1.476208 1.631008 -0.383144 11 6 0 0.157082 1.337218 0.925299 12 1 0 -0.337651 1.786343 1.766458 13 1 0 1.225170 1.276318 1.007122 14 6 0 0.154213 0.782326 -1.425927 15 1 0 1.222142 0.690716 -1.474384 16 1 0 -0.342721 0.808182 -2.377985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076024 0.000000 3 C 1.381296 2.113285 0.000000 4 H 2.132509 2.437464 1.074254 0.000000 5 H 2.128527 3.058772 1.072947 1.810836 0.000000 6 C 1.381285 2.113274 2.415818 3.382499 2.703831 7 H 2.128526 3.058765 2.703849 3.759841 2.549668 8 H 2.132512 2.437463 3.382509 4.258313 3.759838 9 C 2.944074 3.626060 2.786363 3.554855 2.844609 10 H 3.626060 4.465950 3.293083 4.108762 2.984110 11 C 2.786363 3.293083 3.267419 4.127323 3.532059 12 H 3.554855 4.108762 4.127323 5.069675 4.226147 13 H 2.844609 2.984110 3.532059 4.226147 4.071522 14 C 2.786396 3.293113 2.200000 2.597628 2.513187 15 H 2.844683 2.984186 2.513219 2.646404 3.174412 16 H 3.554860 4.108769 2.597595 2.751078 2.646341 6 7 8 9 10 6 C 0.000000 7 H 1.072947 0.000000 8 H 1.074256 1.810826 0.000000 9 C 2.786396 2.844683 3.554860 0.000000 10 H 3.293113 2.984186 4.108769 1.076024 0.000000 11 C 2.200000 2.513219 2.597595 1.381296 2.113285 12 H 2.597628 2.646404 2.751078 2.132509 2.437464 13 H 2.513187 3.174412 2.646341 2.128527 3.058772 14 C 3.267465 3.532139 4.127347 1.381285 2.113274 15 H 3.532139 4.071623 4.226206 2.128526 3.058765 16 H 4.127347 4.226206 5.069685 2.132512 2.437463 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.072947 1.810836 0.000000 14 C 2.415818 3.382499 2.703831 0.000000 15 H 2.703849 3.759841 2.549668 1.072947 0.000000 16 H 3.382509 4.258313 3.759838 1.074256 1.810826 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434326 -1.369012 0.322581 2 1 0 1.476208 -1.631008 0.383144 3 6 0 -0.157082 -1.337218 -0.925299 4 1 0 0.337651 -1.786343 -1.766458 5 1 0 -1.225170 -1.276318 -1.007122 6 6 0 -0.154213 -0.782326 1.425927 7 1 0 -1.222142 -0.690716 1.474384 8 1 0 0.342721 -0.808182 2.377985 9 6 0 -0.434326 1.369012 -0.322581 10 1 0 -1.476208 1.631008 -0.383144 11 6 0 0.157082 1.337218 0.925299 12 1 0 -0.337651 1.786343 1.766458 13 1 0 1.225170 1.276318 1.007122 14 6 0 0.154213 0.782326 -1.425927 15 1 0 1.222142 0.690716 -1.474384 16 1 0 -0.342721 0.808182 -2.377985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618170 3.6643118 2.3304767 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7275254856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185127 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03947 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75808 -0.74723 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57883 -0.52960 -0.51243 -0.50417 -0.49622 Alpha occ. eigenvalues -- -0.47976 -0.30271 -0.30061 Alpha virt. eigenvalues -- 0.15809 0.16895 0.28181 0.28803 0.31318 Alpha virt. eigenvalues -- 0.31961 0.32715 0.32983 0.37700 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38747 0.41749 0.53952 0.53996 Alpha virt. eigenvalues -- 0.58242 0.58628 0.87538 0.88077 0.88566 Alpha virt. eigenvalues -- 0.93210 0.98202 0.99649 1.06226 1.07157 Alpha virt. eigenvalues -- 1.07235 1.08356 1.11647 1.13224 1.18322 Alpha virt. eigenvalues -- 1.24312 1.30015 1.30319 1.31636 1.33878 Alpha virt. eigenvalues -- 1.34734 1.38109 1.40394 1.41085 1.43300 Alpha virt. eigenvalues -- 1.46200 1.51055 1.60770 1.64790 1.65639 Alpha virt. eigenvalues -- 1.75758 1.86351 1.97297 2.23379 2.26179 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272798 0.405884 0.441323 -0.046099 -0.051675 0.441321 2 H 0.405884 0.464249 -0.040903 -0.002140 0.002196 -0.040905 3 C 0.441323 -0.040903 5.304124 0.389709 0.397095 -0.106062 4 H -0.046099 -0.002140 0.389709 0.470939 -0.023631 0.003066 5 H -0.051675 0.002196 0.397095 -0.023631 0.469778 0.000582 6 C 0.441321 -0.040905 -0.106062 0.003066 0.000582 5.304123 7 H -0.051675 0.002196 0.000582 -0.000016 0.001815 0.397095 8 H -0.046099 -0.002140 0.003066 -0.000058 -0.000016 0.389709 9 C -0.038535 0.000027 -0.036326 0.000511 -0.003738 -0.036322 10 H 0.000027 0.000003 0.000132 -0.000007 0.000267 0.000132 11 C -0.036326 0.000132 -0.016853 0.000123 0.000322 0.096417 12 H 0.000511 -0.000007 0.000123 0.000000 -0.000005 -0.006575 13 H -0.003738 0.000267 0.000322 -0.000005 0.000002 -0.011841 14 C -0.036322 0.000132 0.096417 -0.006575 -0.011841 -0.016851 15 H -0.003737 0.000267 -0.011839 -0.000245 0.000523 0.000322 16 H 0.000511 -0.000007 -0.006575 -0.000047 -0.000245 0.000123 7 8 9 10 11 12 1 C -0.051675 -0.046099 -0.038535 0.000027 -0.036326 0.000511 2 H 0.002196 -0.002140 0.000027 0.000003 0.000132 -0.000007 3 C 0.000582 0.003066 -0.036326 0.000132 -0.016853 0.000123 4 H -0.000016 -0.000058 0.000511 -0.000007 0.000123 0.000000 5 H 0.001815 -0.000016 -0.003738 0.000267 0.000322 -0.000005 6 C 0.397095 0.389709 -0.036322 0.000132 0.096417 -0.006575 7 H 0.469777 -0.023632 -0.003737 0.000267 -0.011839 -0.000245 8 H -0.023632 0.470940 0.000511 -0.000007 -0.006575 -0.000047 9 C -0.003737 0.000511 5.272798 0.405884 0.441323 -0.046099 10 H 0.000267 -0.000007 0.405884 0.464249 -0.040903 -0.002140 11 C -0.011839 -0.006575 0.441323 -0.040903 5.304124 0.389709 12 H -0.000245 -0.000047 -0.046099 -0.002140 0.389709 0.470939 13 H 0.000523 -0.000245 -0.051675 0.002196 0.397095 -0.023631 14 C 0.000322 0.000123 0.441321 -0.040905 -0.106062 0.003066 15 H 0.000002 -0.000005 -0.051675 0.002196 0.000582 -0.000016 16 H -0.000005 0.000000 -0.046099 -0.002140 0.003066 -0.000058 13 14 15 16 1 C -0.003738 -0.036322 -0.003737 0.000511 2 H 0.000267 0.000132 0.000267 -0.000007 3 C 0.000322 0.096417 -0.011839 -0.006575 4 H -0.000005 -0.006575 -0.000245 -0.000047 5 H 0.000002 -0.011841 0.000523 -0.000245 6 C -0.011841 -0.016851 0.000322 0.000123 7 H 0.000523 0.000322 0.000002 -0.000005 8 H -0.000245 0.000123 -0.000005 0.000000 9 C -0.051675 0.441321 -0.051675 -0.046099 10 H 0.002196 -0.040905 0.002196 -0.002140 11 C 0.397095 -0.106062 0.000582 0.003066 12 H -0.023631 0.003066 -0.000016 -0.000058 13 H 0.469778 0.000582 0.001815 -0.000016 14 C 0.000582 5.304123 0.397095 0.389709 15 H 0.001815 0.397095 0.469777 -0.023632 16 H -0.000016 0.389709 -0.023632 0.470940 Mulliken charges: 1 1 C -0.248170 2 H 0.210750 3 C -0.414336 4 H 0.214475 5 H 0.218571 6 C -0.414336 7 H 0.218570 8 H 0.214476 9 C -0.248170 10 H 0.210750 11 C -0.414336 12 H 0.214475 13 H 0.218571 14 C -0.414336 15 H 0.218570 16 H 0.214476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037420 3 C 0.018710 6 C 0.018710 9 C -0.037420 11 C 0.018710 14 C 0.018710 Electronic spatial extent (au): = 594.6007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3243 YY= -43.8047 ZZ= -36.0781 XY= -1.1705 XZ= 0.2771 YZ= 1.9327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4114 YY= -5.0690 ZZ= 2.6575 XY= -1.1705 XZ= 0.2771 YZ= 1.9327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.5940 YYYY= -433.6619 ZZZZ= -312.3478 XXXY= 10.3625 XXXZ= -2.5882 YYYX= 5.0485 YYYZ= 20.2227 ZZZX= -0.3442 ZZZY= 10.0949 XXYY= -76.7993 XXZZ= -68.8724 YYZZ= -119.2645 XXYZ= 1.9680 YYXZ= -1.1328 ZZXY= 0.4730 N-N= 2.277275254856D+02 E-N=-9.937278961470D+02 KE= 2.311159182380D+02 Symmetry AG KE= 1.142070491229D+02 Symmetry AU KE= 1.169088691151D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038348 0.000005784 -0.000009426 2 1 -0.000034508 -0.000032724 0.000007182 3 6 0.001600826 0.010841827 -0.002582741 4 1 0.000018937 0.000020129 -0.000003492 5 1 0.000023757 0.000029547 0.000000038 6 6 0.001597073 0.010860286 -0.002531364 7 1 0.000023151 0.000028250 -0.000015569 8 1 0.000019207 0.000016368 -0.000007981 9 6 -0.000038348 -0.000005784 0.000009426 10 1 0.000034508 0.000032724 -0.000007182 11 6 -0.001600826 -0.010841827 0.002582741 12 1 -0.000018937 -0.000020129 0.000003492 13 1 -0.000023757 -0.000029547 -0.000000038 14 6 -0.001597073 -0.010860286 0.002531364 15 1 -0.000023151 -0.000028250 0.000015569 16 1 -0.000019207 -0.000016368 0.000007981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010860286 RMS 0.003251225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011304412 RMS 0.001704276 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434357 -1.368401 0.322405 2 1 0 1.476226 -1.630453 0.382932 3 6 0 -0.156902 -1.336024 -0.925542 4 1 0 0.337893 -1.784879 -1.766807 5 1 0 -1.224986 -1.275081 -1.007394 6 6 0 -0.154302 -0.782215 1.425940 7 1 0 -1.222229 -0.690564 1.474368 8 1 0 0.342547 -0.808402 2.378033 9 6 0 -0.434357 1.368387 -0.322466 10 1 0 -1.476227 1.630417 -0.383086 11 6 0 0.157171 1.337125 0.925361 12 1 0 -0.337478 1.786561 1.766403 13 1 0 1.225257 1.276174 1.007176 14 6 0 0.154033 0.781149 -1.425609 15 1 0 1.221958 0.689488 -1.474073 16 1 0 -0.342963 0.806717 -2.377642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076024 0.000000 3 C 1.381306 2.113268 0.000000 4 H 2.132502 2.437422 1.074254 0.000000 5 H 2.128495 3.058732 1.072947 1.810854 0.000000 6 C 1.381276 2.113291 2.415818 3.382488 2.703774 7 H 2.128558 3.058805 2.703906 3.759883 2.549668 8 H 2.132519 2.437504 3.382520 4.258313 3.759796 9 C 2.942878 3.625046 2.784694 3.553249 2.842910 10 H 3.625046 4.465091 3.291602 4.107306 2.982415 11 C 2.785724 3.292515 3.266528 4.126420 3.531220 12 H 3.554524 4.108467 4.126706 5.069012 4.225549 13 H 2.843978 2.983480 3.531195 4.225215 4.070759 14 C 2.784726 3.291632 2.197537 2.595135 2.510912 15 H 2.842984 2.982490 2.510944 2.643815 3.172515 16 H 3.553254 4.107313 2.595102 2.748282 2.643752 6 7 8 9 10 6 C 0.000000 7 H 1.072947 0.000000 8 H 1.074256 1.810807 0.000000 9 C 2.785757 2.844052 3.554530 0.000000 10 H 3.292545 2.983555 4.108474 1.076024 0.000000 11 C 2.199817 2.513100 2.597673 1.381287 2.113301 12 H 2.597706 2.646548 2.751428 2.132516 2.437505 13 H 2.513068 3.174352 2.646485 2.128560 3.058811 14 C 3.266575 3.531275 4.126730 1.381295 2.113257 15 H 3.531300 4.070860 4.225608 2.128493 3.058726 16 H 4.126444 4.225274 5.069022 2.132505 2.437421 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.072947 1.810817 0.000000 14 C 2.415818 3.382510 2.703888 0.000000 15 H 2.703792 3.759800 2.549668 1.072947 0.000000 16 H 3.382499 4.258313 3.759879 1.074256 1.810844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.439474 -0.000153 -0.305036 2 1 0 1.801825 -0.000231 -1.318213 3 6 0 1.069015 -1.207964 0.253497 4 1 0 1.356532 -2.129273 -0.218249 5 1 0 0.894334 -1.274882 1.310012 6 6 0 1.070323 1.207854 0.253865 7 1 0 0.895692 1.274786 1.310387 8 1 0 1.358547 2.129039 -0.217696 9 6 0 -1.439474 0.000070 0.305036 10 1 0 -1.801825 0.000053 1.318213 11 6 0 -1.070099 1.208021 -0.253865 12 1 0 -1.358216 2.129247 0.217679 13 1 0 -0.895419 1.274901 -1.310383 14 6 0 -1.069239 -1.207797 -0.253497 15 1 0 -0.894606 -1.274767 -1.310016 16 1 0 -1.356863 -2.129066 0.218267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618824 3.6677413 2.3318465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7669178330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.579321 0.457964 -0.528468 -0.418782 Ang= 109.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241455 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.000044889 -0.000059747 0.000291354 2 1 -0.000033152 -0.000028079 0.000014384 3 6 0.001521651 0.010990693 -0.002749498 4 1 0.000003185 -0.000023493 0.000005616 5 1 0.000012978 -0.000055460 0.000007721 6 6 0.001656263 0.010637799 -0.002623042 7 1 0.000027900 0.000042057 -0.000023030 8 1 0.000030137 0.000033017 -0.000011916 9 6 -0.000044232 0.000187332 0.000249181 10 1 0.000033173 0.000031794 0.000001339 11 6 -0.001660347 -0.010683784 0.002401399 12 1 -0.000029868 -0.000036774 0.000007443 13 1 -0.000028517 -0.000045227 -0.000000528 14 6 -0.001518195 -0.011068058 0.002448582 15 1 -0.000012404 0.000051210 -0.000015592 16 1 -0.000003460 0.000026718 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068058 RMS 0.003250441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226539 RMS 0.001686679 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434357 -1.368387 0.322466 2 1 0 1.476227 -1.630417 0.383086 3 6 0 -0.157171 -1.337125 -0.925361 4 1 0 0.337478 -1.786561 -1.766403 5 1 0 -1.225257 -1.276174 -1.007176 6 6 0 -0.154033 -0.781149 1.425609 7 1 0 -1.221958 -0.689488 1.474073 8 1 0 0.342963 -0.806717 2.377642 9 6 0 -0.434357 1.368401 -0.322405 10 1 0 -1.476226 1.630453 -0.382932 11 6 0 0.156902 1.336024 0.925542 12 1 0 -0.337893 1.784879 1.766807 13 1 0 1.224986 1.275081 1.007394 14 6 0 0.154302 0.782215 -1.425940 15 1 0 1.222229 0.690564 -1.474368 16 1 0 -0.342547 0.808402 -2.378033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076024 0.000000 3 C 1.381287 2.113301 0.000000 4 H 2.132516 2.437505 1.074254 0.000000 5 H 2.128560 3.058811 1.072947 1.810817 0.000000 6 C 1.381295 2.113257 2.415818 3.382510 2.703888 7 H 2.128493 3.058726 2.703792 3.759800 2.549668 8 H 2.132505 2.437421 3.382499 4.258313 3.759879 9 C 2.942878 3.625046 2.785724 3.554524 2.843978 10 H 3.625046 4.465091 3.292515 4.108467 2.983480 11 C 2.784694 3.291602 3.266528 4.126706 3.531195 12 H 3.553249 4.107306 4.126420 5.069012 4.225215 13 H 2.842910 2.982415 3.531220 4.225549 4.070759 14 C 2.785757 3.292545 2.199817 2.597706 2.513068 15 H 2.844052 2.983555 2.513100 2.646548 3.174352 16 H 3.554530 4.108474 2.597673 2.751428 2.646485 6 7 8 9 10 6 C 0.000000 7 H 1.072947 0.000000 8 H 1.074256 1.810844 0.000000 9 C 2.784726 2.842984 3.553254 0.000000 10 H 3.291632 2.982490 4.107313 1.076024 0.000000 11 C 2.197537 2.510944 2.595102 1.381306 2.113268 12 H 2.595135 2.643815 2.748282 2.132502 2.437422 13 H 2.510912 3.172515 2.643752 2.128495 3.058732 14 C 3.266575 3.531300 4.126444 1.381276 2.113291 15 H 3.531275 4.070860 4.225274 2.128558 3.058805 16 H 4.126730 4.225608 5.069022 2.132519 2.437504 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.072947 1.810854 0.000000 14 C 2.415818 3.382488 2.703774 0.000000 15 H 2.703906 3.759883 2.549668 1.072947 0.000000 16 H 3.382520 4.258313 3.759796 1.074256 1.810807 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 1.439474 -0.000070 -0.305036 2 1 0 1.801825 -0.000053 -1.318213 3 6 0 1.070099 -1.208021 0.253865 4 1 0 1.358216 -2.129247 -0.217679 5 1 0 0.895419 -1.274901 1.310383 6 6 0 1.069239 1.207797 0.253497 7 1 0 0.894606 1.274767 1.310016 8 1 0 1.356863 2.129066 -0.218267 9 6 0 -1.439474 0.000153 0.305036 10 1 0 -1.801825 0.000231 1.318213 11 6 0 -1.069015 1.207964 -0.253497 12 1 0 -1.356532 2.129273 0.218249 13 1 0 -0.894334 1.274882 -1.310012 14 6 0 -1.070323 -1.207854 -0.253865 15 1 0 -0.895692 -1.274786 -1.310387 16 1 0 -1.358547 -2.129039 0.217696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618824 3.6677413 2.3318465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7669178330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241455 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 0.000044236 -0.000187332 -0.000249178 2 1 -0.000033177 -0.000031793 -0.000001339 3 6 0.001660350 0.010683785 -0.002401394 4 1 0.000029868 0.000036774 -0.000007446 5 1 0.000028516 0.000045224 0.000000527 6 6 0.001518197 0.011068049 -0.002448590 7 1 0.000012403 -0.000051207 0.000015593 8 1 0.000003460 -0.000026719 0.000003417 9 6 -0.000044892 0.000059749 -0.000291352 10 1 0.000033157 0.000028078 -0.000014383 11 6 -0.001521653 -0.010990689 0.002749488 12 1 -0.000003185 0.000023496 -0.000005614 13 1 -0.000012977 0.000055457 -0.000007719 14 6 -0.001656266 -0.010637798 0.002623047 15 1 -0.000027900 -0.000042054 0.000023028 16 1 -0.000030137 -0.000033019 0.000011913 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068049 RMS 0.003250441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226534 RMS 0.001686679 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 -- first step. ITU= 0 Eigenvalues --- -0.04997 0.00791 0.01524 0.01790 0.02378 Eigenvalues --- 0.02414 0.03567 0.04673 0.06021 0.06105 Eigenvalues --- 0.06215 0.06349 0.06738 0.07184 0.07292 Eigenvalues --- 0.07919 0.07990 0.07994 0.08307 0.08366 Eigenvalues --- 0.08961 0.09373 0.11170 0.13941 0.15169 Eigenvalues --- 0.15471 0.16911 0.22055 0.36479 0.36479 Eigenvalues --- 0.36697 0.36697 0.36698 0.36698 0.36860 Eigenvalues --- 0.36860 0.36860 0.36862 0.44553 0.48158 Eigenvalues --- 0.48867 0.48885 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62218 0.60970 -0.11283 -0.11283 0.11106 A19 R2 R12 R11 R3 1 0.11106 -0.09014 -0.09014 0.08972 0.08972 RFO step: Lambda0=3.988254221D-07 Lambda=-6.93715285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03288503 RMS(Int)= 0.00120518 Iteration 2 RMS(Cart)= 0.00160285 RMS(Int)= 0.00018752 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00003 0.00000 0.00009 0.00009 2.03348 R2 2.61027 0.00001 0.00000 0.00204 0.00204 2.61231 R3 2.61025 0.00002 0.00000 0.00334 0.00333 2.61358 R4 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R5 2.02758 -0.00002 0.00000 0.00010 0.00010 2.02768 R6 4.15740 -0.01130 0.00000 -0.21009 -0.21009 3.94731 R7 2.02758 -0.00002 0.00000 0.00015 0.00015 2.02773 R8 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R9 4.15740 -0.01130 0.00000 -0.20443 -0.20444 3.95296 R10 2.03339 -0.00003 0.00000 0.00009 0.00009 2.03348 R11 2.61027 0.00001 0.00000 0.00332 0.00332 2.61359 R12 2.61025 0.00002 0.00000 0.00205 0.00206 2.61231 R13 2.03005 0.00000 0.00000 0.00059 0.00059 2.03063 R14 2.02758 -0.00002 0.00000 0.00015 0.00015 2.02773 R15 2.02758 -0.00002 0.00000 0.00010 0.00010 2.02768 R16 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 A1 2.06124 0.00000 0.00000 0.00276 0.00270 2.06394 A2 2.06124 0.00000 0.00000 0.00292 0.00286 2.06410 A3 2.12872 -0.00001 0.00000 -0.01486 -0.01543 2.11329 A4 2.09507 0.00000 0.00000 -0.00754 -0.00778 2.08729 A5 2.09026 0.00000 0.00000 -0.00563 -0.00619 2.08407 A6 1.73876 0.00001 0.00000 0.01967 0.01990 1.75865 A7 2.00696 0.00001 0.00000 -0.00619 -0.00646 2.00050 A8 1.73092 0.00000 0.00000 0.00772 0.00767 1.73859 A9 1.63967 -0.00004 0.00000 0.01551 0.01552 1.65519 A10 2.09028 0.00000 0.00000 -0.00623 -0.00680 2.08348 A11 2.09509 0.00000 0.00000 -0.00729 -0.00753 2.08755 A12 1.73873 0.00002 0.00000 0.01875 0.01896 1.75769 A13 2.00694 0.00001 0.00000 -0.00643 -0.00674 2.00020 A14 1.63970 -0.00004 0.00000 0.01684 0.01686 1.65656 A15 1.73089 0.00000 0.00000 0.00866 0.00861 1.73949 A16 2.06124 0.00000 0.00000 0.00292 0.00286 2.06410 A17 2.06124 0.00000 0.00000 0.00276 0.00270 2.06394 A18 2.12872 -0.00001 0.00000 -0.01486 -0.01543 2.11329 A19 1.73876 0.00001 0.00000 0.01874 0.01894 1.75770 A20 1.73092 0.00000 0.00000 0.00865 0.00859 1.73952 A21 1.63967 -0.00004 0.00000 0.01685 0.01687 1.65654 A22 2.09507 0.00000 0.00000 -0.00728 -0.00752 2.08754 A23 2.09026 0.00000 0.00000 -0.00622 -0.00679 2.08347 A24 2.00696 0.00001 0.00000 -0.00644 -0.00675 2.00022 A25 1.73873 0.00002 0.00000 0.01969 0.01991 1.75865 A26 1.63970 -0.00004 0.00000 0.01549 0.01551 1.65521 A27 1.73089 0.00000 0.00000 0.00774 0.00768 1.73857 A28 2.09028 0.00000 0.00000 -0.00563 -0.00620 2.08408 A29 2.09509 0.00000 0.00000 -0.00755 -0.00779 2.08730 A30 2.00694 0.00001 0.00000 -0.00618 -0.00646 2.00049 D1 0.25247 -0.00002 0.00000 0.02621 0.02614 0.27861 D2 2.92689 0.00001 0.00000 -0.02219 -0.02214 2.90475 D3 -1.60718 -0.00003 0.00000 0.00666 0.00667 -1.60051 D4 3.11983 -0.00002 0.00000 -0.01171 -0.01169 3.10814 D5 -0.48894 0.00001 0.00000 -0.06011 -0.05997 -0.54890 D6 1.26017 -0.00003 0.00000 -0.03126 -0.03116 1.22902 D7 -2.92685 -0.00001 0.00000 0.02409 0.02403 -2.90282 D8 -0.25240 0.00002 0.00000 -0.02577 -0.02569 -0.27809 D9 1.60720 0.00003 0.00000 -0.00560 -0.00561 1.60159 D10 0.48898 -0.00001 0.00000 0.06204 0.06188 0.55086 D11 -3.11976 0.00002 0.00000 0.01218 0.01217 -3.10759 D12 -1.26016 0.00003 0.00000 0.03234 0.03225 -1.22791 D13 -0.96016 0.00000 0.00000 -0.00422 -0.00409 -0.96425 D14 1.15329 0.00000 0.00000 -0.00272 -0.00258 1.15071 D15 -3.10341 0.00000 0.00000 -0.00453 -0.00449 -3.10790 D16 -3.10341 0.00000 0.00000 -0.00453 -0.00450 -3.10790 D17 -0.98996 0.00000 0.00000 -0.00303 -0.00299 -0.99294 D18 1.03653 0.00000 0.00000 -0.00484 -0.00490 1.03163 D19 1.15327 0.00000 0.00000 -0.00271 -0.00257 1.15070 D20 -3.01646 0.00000 0.00000 -0.00121 -0.00106 -3.01753 D21 -0.98998 0.00000 0.00000 -0.00302 -0.00298 -0.99295 D22 0.96016 0.00000 0.00000 0.00241 0.00227 0.96243 D23 3.10341 0.00000 0.00000 0.00300 0.00296 3.10636 D24 -1.15327 0.00000 0.00000 0.00135 0.00122 -1.15206 D25 -1.15329 0.00000 0.00000 0.00135 0.00122 -1.15207 D26 0.98996 0.00000 0.00000 0.00195 0.00191 0.99186 D27 3.01646 0.00000 0.00000 0.00030 0.00017 3.01663 D28 3.10341 0.00000 0.00000 0.00300 0.00295 3.10636 D29 -1.03653 0.00000 0.00000 0.00359 0.00364 -1.03290 D30 0.98998 0.00000 0.00000 0.00194 0.00190 0.99187 D31 1.60718 0.00003 0.00000 -0.00559 -0.00560 1.60158 D32 -0.25247 0.00002 0.00000 -0.02574 -0.02566 -0.27813 D33 -2.92689 -0.00001 0.00000 0.02411 0.02404 -2.90285 D34 -1.26017 0.00003 0.00000 0.03235 0.03226 -1.22792 D35 -3.11983 0.00002 0.00000 0.01221 0.01220 -3.10763 D36 0.48894 -0.00001 0.00000 0.06205 0.06190 0.55084 D37 -1.60720 -0.00003 0.00000 0.00667 0.00668 -1.60052 D38 2.92685 0.00001 0.00000 -0.02217 -0.02212 2.90473 D39 0.25240 -0.00002 0.00000 0.02625 0.02617 0.27857 D40 1.26016 -0.00003 0.00000 -0.03125 -0.03115 1.22901 D41 -0.48898 0.00001 0.00000 -0.06010 -0.05995 -0.54893 D42 3.11976 -0.00002 0.00000 -0.01168 -0.01166 3.10810 Item Value Threshold Converged? Maximum Force 0.011304 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.103441 0.001800 NO RMS Displacement 0.034365 0.001200 NO Predicted change in Energy=-3.487385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436876 -1.342592 0.315875 2 1 0 1.477356 -1.610121 0.377184 3 6 0 -0.150826 -1.282480 -0.933907 4 1 0 0.339607 -1.739930 -1.773482 5 1 0 -1.219993 -1.235970 -1.011674 6 6 0 -0.147647 -0.730909 1.409951 7 1 0 -1.216770 -0.655811 1.462129 8 1 0 0.345475 -0.765816 2.364049 9 6 0 -0.436877 1.342386 -0.316749 10 1 0 -1.477359 1.609664 -0.379120 11 6 0 0.150507 1.284105 0.934017 12 1 0 -0.340416 1.742219 1.772954 13 1 0 1.219788 1.239653 1.011784 14 6 0 0.147967 0.729505 -1.409127 15 1 0 1.216977 0.652566 -1.460384 16 1 0 -0.344666 0.763532 -2.363500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 C 1.382376 2.115960 0.000000 4 H 2.129027 2.436532 1.074556 0.000000 5 H 2.125787 3.056895 1.073000 1.807396 0.000000 6 C 1.383049 2.116662 2.407886 3.374876 2.696160 7 H 2.126055 3.057144 2.696282 3.750573 2.540924 8 H 2.129798 2.437548 3.374874 4.250659 3.750632 9 C 2.893573 3.586521 2.711573 3.496522 2.782824 10 H 3.586521 4.435015 3.229857 4.057757 2.926431 11 C 2.713603 3.232203 3.188621 4.063385 3.466232 12 H 3.499045 4.060868 4.063477 5.016473 4.171021 13 H 2.786616 2.930916 3.467773 4.172570 4.021893 14 C 2.711584 3.229866 2.088826 2.503515 2.427422 15 H 2.782860 2.926467 2.427441 2.567459 3.115563 16 H 3.496515 4.057751 2.503493 2.661517 2.567419 6 7 8 9 10 6 C 0.000000 7 H 1.073026 0.000000 8 H 1.074565 1.807255 0.000000 9 C 2.713614 2.786652 3.499038 0.000000 10 H 3.232212 2.930952 4.060862 1.076071 0.000000 11 C 2.091816 2.431383 2.507026 1.383053 2.116664 12 H 2.507049 2.571995 2.666473 2.129796 2.437546 13 H 2.431364 3.119681 2.571955 2.126051 3.057143 14 C 3.188636 3.467812 4.063478 1.382373 2.115959 15 H 3.466270 4.021947 4.171045 2.125791 3.056896 16 H 4.063386 4.172593 5.016465 2.129029 2.436534 11 12 13 14 15 11 C 0.000000 12 H 1.074564 0.000000 13 H 1.073026 1.807260 0.000000 14 C 2.407886 3.374870 2.696268 0.000000 15 H 2.696175 3.750639 2.540923 1.073000 0.000000 16 H 3.374880 4.250659 3.750566 1.074557 1.807390 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 1.417572 -0.000514 -0.289276 2 1 0 1.800022 -0.001078 -1.295090 3 6 0 1.012150 -1.203751 0.257367 4 1 0 1.314812 -2.125384 -0.204867 5 1 0 0.836841 -1.270017 1.313873 6 6 0 1.013843 1.204134 0.257213 7 1 0 0.840540 1.270904 1.314045 8 1 0 1.317396 2.125274 -0.205439 9 6 0 -1.417572 -0.000397 0.289276 10 1 0 -1.800022 -0.000925 1.295090 11 6 0 -1.013732 1.204218 -0.257213 12 1 0 -1.317233 2.125381 0.205424 13 1 0 -0.840402 1.270956 -1.314042 14 6 0 -1.012262 -1.203668 -0.257367 15 1 0 -0.836979 -1.269965 -1.313875 16 1 0 -1.314974 -2.125277 0.204882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956234 3.9016494 2.4280447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6005166997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.006546 -0.000020 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618534912 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 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 0.001044079 -0.002602287 0.001325151 2 1 -0.000118141 0.000096039 0.000005156 3 6 0.000235212 0.005921981 -0.003412267 4 1 -0.000213259 -0.000616630 -0.000305374 5 1 -0.000360580 -0.001131671 -0.000024904 6 6 0.000604680 0.006424870 -0.000196411 7 1 -0.000330582 -0.000777015 0.000467622 8 1 -0.000148733 -0.000365355 0.000499947 9 6 -0.001042431 0.002921834 0.000028754 10 1 0.000118212 -0.000083671 0.000047247 11 6 -0.000602336 -0.005832872 0.002693105 12 1 0.000149828 0.000548696 0.000285004 13 1 0.000331280 0.000905507 0.000071058 14 6 -0.000239168 -0.006826333 -0.000407873 15 1 0.000359857 0.000999922 -0.000527528 16 1 0.000212082 0.000416985 -0.000548688 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826333 RMS 0.002055156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710669 RMS 0.000826202 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 --- -0.04980 0.00816 0.01448 0.01860 0.02389 Eigenvalues --- 0.02438 0.03563 0.04608 0.06030 0.06151 Eigenvalues --- 0.06267 0.06331 0.06898 0.07166 0.07305 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08449 Eigenvalues --- 0.09092 0.09403 0.11326 0.14188 0.14966 Eigenvalues --- 0.15307 0.16923 0.22067 0.36479 0.36479 Eigenvalues --- 0.36697 0.36697 0.36698 0.36702 0.36860 Eigenvalues --- 0.36860 0.36862 0.36862 0.44420 0.48012 Eigenvalues --- 0.48867 0.49008 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62175 -0.61163 0.11260 0.11259 -0.11050 A19 R2 R12 R11 R3 1 -0.11050 0.09037 0.09037 -0.08972 -0.08972 RFO step: Lambda0=7.468100683D-09 Lambda=-1.60804422D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989974 RMS(Int)= 0.00036694 Iteration 2 RMS(Cart)= 0.00026562 RMS(Int)= 0.00026256 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00014 0.00000 -0.00057 -0.00057 2.03291 R2 2.61231 0.00295 0.00000 0.01190 0.01190 2.62421 R3 2.61358 0.00217 0.00000 0.01079 0.01079 2.62438 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02768 0.00031 0.00000 0.00163 0.00163 2.02930 R6 3.94731 -0.00346 0.00000 -0.14480 -0.14480 3.80251 R7 2.02773 0.00030 0.00000 0.00163 0.00163 2.02935 R8 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R9 3.95296 -0.00371 0.00000 -0.14712 -0.14712 3.80584 R10 2.03348 -0.00014 0.00000 -0.00057 -0.00057 2.03291 R11 2.61359 0.00217 0.00000 0.01078 0.01079 2.62438 R12 2.61231 0.00295 0.00000 0.01191 0.01190 2.62421 R13 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R14 2.02773 0.00030 0.00000 0.00163 0.00163 2.02935 R15 2.02768 0.00031 0.00000 0.00162 0.00162 2.02930 R16 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 A1 2.06394 -0.00009 0.00000 -0.00128 -0.00136 2.06258 A2 2.06410 -0.00014 0.00000 -0.00185 -0.00193 2.06218 A3 2.11329 0.00016 0.00000 -0.00833 -0.00900 2.10429 A4 2.08729 0.00010 0.00000 -0.00638 -0.00679 2.08050 A5 2.08407 -0.00026 0.00000 -0.00918 -0.01000 2.07407 A6 1.75865 -0.00005 0.00000 0.01943 0.01955 1.77821 A7 2.00050 -0.00027 0.00000 -0.01281 -0.01337 1.98712 A8 1.73859 0.00026 0.00000 0.01281 0.01278 1.75138 A9 1.65519 0.00066 0.00000 0.02490 0.02498 1.68017 A10 2.08348 -0.00018 0.00000 -0.00859 -0.00938 2.07409 A11 2.08755 0.00002 0.00000 -0.00691 -0.00730 2.08025 A12 1.75769 0.00011 0.00000 0.01985 0.01998 1.77767 A13 2.00020 -0.00022 0.00000 -0.01225 -0.01278 1.98742 A14 1.65656 0.00043 0.00000 0.02365 0.02371 1.68027 A15 1.73949 0.00020 0.00000 0.01226 0.01224 1.75173 A16 2.06410 -0.00014 0.00000 -0.00185 -0.00192 2.06218 A17 2.06394 -0.00009 0.00000 -0.00129 -0.00137 2.06258 A18 2.11329 0.00016 0.00000 -0.00833 -0.00900 2.10429 A19 1.75770 0.00011 0.00000 0.01984 0.01997 1.77767 A20 1.73952 0.00020 0.00000 0.01224 0.01222 1.75174 A21 1.65654 0.00043 0.00000 0.02367 0.02372 1.68027 A22 2.08754 0.00002 0.00000 -0.00690 -0.00729 2.08025 A23 2.08347 -0.00018 0.00000 -0.00858 -0.00937 2.07409 A24 2.00022 -0.00022 0.00000 -0.01226 -0.01279 1.98742 A25 1.75865 -0.00005 0.00000 0.01944 0.01956 1.77821 A26 1.65521 0.00066 0.00000 0.02489 0.02496 1.68017 A27 1.73857 0.00026 0.00000 0.01284 0.01281 1.75137 A28 2.08408 -0.00026 0.00000 -0.00919 -0.01001 2.07407 A29 2.08730 0.00010 0.00000 -0.00639 -0.00680 2.08050 A30 2.00049 -0.00026 0.00000 -0.01280 -0.01336 1.98712 D1 0.27861 0.00046 0.00000 0.03268 0.03254 0.31115 D2 2.90475 -0.00054 0.00000 -0.03190 -0.03173 2.87302 D3 -1.60051 0.00013 0.00000 0.00683 0.00680 -1.59371 D4 3.10814 0.00021 0.00000 -0.00918 -0.00925 3.09889 D5 -0.54890 -0.00078 0.00000 -0.07376 -0.07352 -0.62242 D6 1.22902 -0.00011 0.00000 -0.03503 -0.03499 1.19403 D7 -2.90282 0.00045 0.00000 0.03041 0.03026 -2.87256 D8 -0.27809 -0.00041 0.00000 -0.03251 -0.03236 -0.31045 D9 1.60159 -0.00007 0.00000 -0.00724 -0.00720 1.59438 D10 0.55086 0.00068 0.00000 0.07218 0.07194 0.62281 D11 -3.10759 -0.00017 0.00000 0.00926 0.00932 -3.09827 D12 -1.22791 0.00016 0.00000 0.03453 0.03448 -1.19344 D13 -0.96425 0.00025 0.00000 0.00578 0.00588 -0.95837 D14 1.15071 0.00014 0.00000 0.00718 0.00732 1.15803 D15 -3.10790 0.00007 0.00000 0.00200 0.00204 -3.10586 D16 -3.10790 0.00007 0.00000 0.00200 0.00204 -3.10587 D17 -0.99294 -0.00004 0.00000 0.00340 0.00348 -0.98947 D18 1.03163 -0.00011 0.00000 -0.00178 -0.00181 1.02982 D19 1.15070 0.00014 0.00000 0.00720 0.00733 1.15803 D20 -3.01753 0.00004 0.00000 0.00861 0.00877 -3.00876 D21 -0.99295 -0.00004 0.00000 0.00342 0.00349 -0.98947 D22 0.96243 -0.00016 0.00000 -0.00472 -0.00482 0.95761 D23 3.10636 -0.00002 0.00000 -0.00154 -0.00158 3.10478 D24 -1.15206 -0.00011 0.00000 -0.00651 -0.00665 -1.15870 D25 -1.15207 -0.00011 0.00000 -0.00650 -0.00663 -1.15870 D26 0.99186 0.00002 0.00000 -0.00332 -0.00339 0.98847 D27 3.01663 -0.00007 0.00000 -0.00829 -0.00846 3.00817 D28 3.10636 -0.00003 0.00000 -0.00154 -0.00158 3.10478 D29 -1.03290 0.00011 0.00000 0.00163 0.00167 -1.03123 D30 0.99187 0.00002 0.00000 -0.00333 -0.00340 0.98847 D31 1.60158 -0.00007 0.00000 -0.00723 -0.00720 1.59438 D32 -0.27813 -0.00041 0.00000 -0.03247 -0.03233 -0.31046 D33 -2.90285 0.00045 0.00000 0.03044 0.03028 -2.87256 D34 -1.22792 0.00016 0.00000 0.03453 0.03448 -1.19344 D35 -3.10763 -0.00017 0.00000 0.00929 0.00936 -3.09828 D36 0.55084 0.00069 0.00000 0.07220 0.07197 0.62280 D37 -1.60052 0.00013 0.00000 0.00683 0.00681 -1.59371 D38 2.90473 -0.00054 0.00000 -0.03188 -0.03171 2.87302 D39 0.27857 0.00046 0.00000 0.03272 0.03258 0.31115 D40 1.22901 -0.00011 0.00000 -0.03503 -0.03498 1.19403 D41 -0.54893 -0.00078 0.00000 -0.07374 -0.07349 -0.62242 D42 3.10810 0.00021 0.00000 -0.00914 -0.00921 3.09889 Item Value Threshold Converged? Maximum Force 0.003711 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.071928 0.001800 NO RMS Displacement 0.019872 0.001200 NO Predicted change in Energy=-8.678947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434544 -1.332187 0.313721 2 1 0 1.473787 -1.602977 0.376399 3 6 0 -0.145877 -1.246038 -0.944890 4 1 0 0.341068 -1.716673 -1.780813 5 1 0 -1.216845 -1.226096 -1.021079 6 6 0 -0.142868 -0.692847 1.402985 7 1 0 -1.213686 -0.640671 1.465093 8 1 0 0.346882 -0.740750 2.359636 9 6 0 -0.434544 1.332115 -0.314026 10 1 0 -1.473788 1.602921 -0.376635 11 6 0 0.145738 1.246958 0.944814 12 1 0 -0.341820 1.717813 1.780226 13 1 0 1.216726 1.227469 1.021217 14 6 0 0.143007 0.691990 -1.402641 15 1 0 1.213806 0.639504 -1.464355 16 1 0 -0.346131 0.739467 -2.359652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.388672 2.120500 0.000000 4 H 2.131582 2.439168 1.075816 0.000000 5 H 2.126036 3.055239 1.073860 1.801375 0.000000 6 C 1.388760 2.120328 2.412166 3.379198 2.704416 7 H 2.126150 3.055127 2.704571 3.756453 2.554169 8 H 2.131490 2.438561 3.379056 4.253913 3.756333 9 C 2.871913 3.568358 2.669867 3.471044 2.767013 10 H 3.568358 4.419620 3.194187 4.035483 2.912845 11 C 2.670894 3.195143 3.141823 4.031166 3.440546 12 H 3.472158 4.036683 4.031013 4.994300 4.156872 13 H 2.768429 2.914326 3.441003 4.157658 4.014127 14 C 2.669867 3.194188 2.012199 2.446201 2.381983 15 H 2.767015 2.912849 2.381985 2.532467 3.095968 16 H 3.471041 4.035483 2.446198 2.615324 2.532461 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075793 1.801554 0.000000 9 C 2.670893 2.768431 3.472155 0.000000 10 H 3.195144 2.914330 4.036683 1.075771 0.000000 11 C 2.013965 2.383667 2.448093 1.388761 2.120330 12 H 2.448096 2.534149 2.618121 2.131491 2.438565 13 H 2.383664 3.097398 2.534143 2.126150 3.055129 14 C 3.141820 3.441003 4.031010 1.388671 2.120497 15 H 3.440547 4.014129 4.156870 2.126035 3.055236 16 H 4.031163 4.157656 4.994296 2.131581 2.439164 11 12 13 14 15 11 C 0.000000 12 H 1.075793 0.000000 13 H 1.073887 1.801554 0.000000 14 C 2.412166 3.379056 2.704570 0.000000 15 H 2.704416 3.756333 2.554169 1.073860 0.000000 16 H 3.379198 4.253913 3.756453 1.075816 1.801375 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 1.409231 -0.000143 -0.275751 2 1 0 1.803795 -0.000103 -1.276551 3 6 0 0.972739 -1.206004 0.256964 4 1 0 1.292664 -2.127099 -0.197582 5 1 0 0.814037 -1.276851 1.316666 6 6 0 0.973645 1.206161 0.256930 7 1 0 0.815333 1.277318 1.316697 8 1 0 1.293956 2.126814 -0.198187 9 6 0 -1.409231 -0.000162 0.275751 10 1 0 -1.803795 -0.000131 1.276551 11 6 0 -0.973662 1.206150 -0.256930 12 1 0 -1.293987 2.126798 0.198186 13 1 0 -0.815347 1.277309 -1.316696 14 6 0 -0.972723 -1.206016 -0.256965 15 1 0 -0.814022 -1.276860 -1.316667 16 1 0 -1.292634 -2.127115 0.197582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926320 4.0584357 2.4803422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0634451198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.004373 -0.000025 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284346 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 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 0.000926043 -0.001355865 0.000634535 2 1 0.000131807 0.000036395 -0.000036376 3 6 -0.000657329 0.000352627 -0.000274030 4 1 0.000061561 -0.000509184 0.000241108 5 1 -0.000326738 -0.000551309 -0.000055675 6 6 -0.000529025 0.000105989 -0.000161952 7 1 -0.000286841 -0.000367485 0.000284253 8 1 0.000054616 -0.000502609 0.000028026 9 6 -0.000925319 0.001497279 -0.000035383 10 1 -0.000131871 -0.000048638 -0.000015528 11 6 0.000528514 -0.000167653 -0.000099815 12 1 -0.000055036 0.000461993 -0.000199405 13 1 0.000287162 0.000455850 0.000089168 14 6 0.000657093 -0.000438686 -0.000090052 15 1 0.000326439 0.000467827 -0.000297070 16 1 -0.000061074 0.000563467 -0.000011806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497279 RMS 0.000472481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465669 RMS 0.000328294 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04948 0.00832 0.01438 0.01976 0.02402 Eigenvalues --- 0.02481 0.03553 0.04527 0.06023 0.06161 Eigenvalues --- 0.06218 0.06406 0.07044 0.07095 0.07286 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08551 Eigenvalues --- 0.09243 0.09590 0.11507 0.14511 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36479 0.36480 Eigenvalues --- 0.36697 0.36697 0.36698 0.36701 0.36860 Eigenvalues --- 0.36860 0.36862 0.36866 0.44358 0.47939 Eigenvalues --- 0.48867 0.49000 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62035 -0.61574 0.11240 0.11240 -0.10938 A19 R2 R12 R11 R3 1 -0.10938 0.09063 0.09063 -0.08970 -0.08969 RFO step: Lambda0=2.507110853D-07 Lambda=-8.30255381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496053 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62421 0.00066 0.00000 0.00068 0.00068 2.62489 R3 2.62438 0.00036 0.00000 0.00054 0.00054 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80251 0.00147 0.00000 0.01771 0.01771 3.82021 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80584 0.00146 0.00000 0.01403 0.01403 3.81988 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62438 0.00035 0.00000 0.00053 0.00053 2.62491 R12 2.62421 0.00066 0.00000 0.00068 0.00068 2.62489 R13 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 A1 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A2 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A3 2.10429 -0.00037 0.00000 -0.00156 -0.00157 2.10272 A4 2.08050 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A5 2.07407 0.00005 0.00000 0.00076 0.00076 2.07483 A6 1.77821 0.00008 0.00000 0.00019 0.00019 1.77839 A7 1.98712 -0.00004 0.00000 -0.00071 -0.00073 1.98640 A8 1.75138 0.00031 0.00000 0.00317 0.00317 1.75455 A9 1.68017 0.00028 0.00000 0.00306 0.00306 1.68323 A10 2.07409 0.00009 0.00000 0.00086 0.00085 2.07495 A11 2.08025 -0.00037 0.00000 -0.00329 -0.00329 2.07696 A12 1.77767 0.00013 0.00000 0.00082 0.00082 1.77849 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98652 A14 1.68027 0.00018 0.00000 0.00276 0.00276 1.68303 A15 1.75173 0.00027 0.00000 0.00260 0.00261 1.75434 A16 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A17 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A18 2.10429 -0.00037 0.00000 -0.00156 -0.00157 2.10272 A19 1.77767 0.00013 0.00000 0.00082 0.00082 1.77849 A20 1.75174 0.00027 0.00000 0.00260 0.00260 1.75434 A21 1.68027 0.00018 0.00000 0.00277 0.00276 1.68303 A22 2.08025 -0.00037 0.00000 -0.00329 -0.00329 2.07696 A23 2.07409 0.00009 0.00000 0.00086 0.00085 2.07495 A24 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98652 A25 1.77821 0.00008 0.00000 0.00019 0.00018 1.77839 A26 1.68017 0.00028 0.00000 0.00306 0.00306 1.68323 A27 1.75137 0.00031 0.00000 0.00317 0.00317 1.75455 A28 2.07407 0.00006 0.00000 0.00076 0.00076 2.07483 A29 2.08050 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A30 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98640 D1 0.31115 0.00035 0.00000 0.00383 0.00383 0.31498 D2 2.87302 -0.00033 0.00000 -0.00276 -0.00276 2.87027 D3 -1.59371 0.00008 0.00000 0.00129 0.00129 -1.59242 D4 3.09889 0.00025 0.00000 0.00199 0.00199 3.10088 D5 -0.62242 -0.00042 0.00000 -0.00460 -0.00460 -0.62702 D6 1.19403 -0.00002 0.00000 -0.00055 -0.00055 1.19348 D7 -2.87256 0.00027 0.00000 0.00220 0.00220 -2.87036 D8 -0.31045 -0.00032 0.00000 -0.00427 -0.00427 -0.31472 D9 1.59438 -0.00005 0.00000 -0.00192 -0.00192 1.59247 D10 0.62281 0.00038 0.00000 0.00411 0.00411 0.62692 D11 -3.09827 -0.00021 0.00000 -0.00236 -0.00236 -3.10063 D12 -1.19344 0.00005 0.00000 -0.00001 -0.00001 -1.19344 D13 -0.95837 -0.00031 0.00000 -0.00101 -0.00101 -0.95937 D14 1.15803 -0.00014 0.00000 0.00080 0.00080 1.15883 D15 -3.10586 -0.00005 0.00000 0.00151 0.00151 -3.10435 D16 -3.10587 -0.00005 0.00000 0.00151 0.00151 -3.10435 D17 -0.98947 0.00012 0.00000 0.00332 0.00332 -0.98615 D18 1.02982 0.00021 0.00000 0.00402 0.00403 1.03385 D19 1.15803 -0.00014 0.00000 0.00080 0.00080 1.15883 D20 -3.00876 0.00002 0.00000 0.00261 0.00261 -3.00615 D21 -0.98947 0.00012 0.00000 0.00332 0.00332 -0.98615 D22 0.95761 0.00033 0.00000 0.00162 0.00162 0.95923 D23 3.10478 0.00008 0.00000 -0.00069 -0.00069 3.10410 D24 -1.15870 0.00014 0.00000 -0.00036 -0.00036 -1.15906 D25 -1.15870 0.00014 0.00000 -0.00036 -0.00036 -1.15906 D26 0.98847 -0.00011 0.00000 -0.00266 -0.00267 0.98581 D27 3.00817 -0.00004 0.00000 -0.00234 -0.00234 3.00583 D28 3.10478 0.00008 0.00000 -0.00068 -0.00068 3.10410 D29 -1.03123 -0.00017 0.00000 -0.00299 -0.00299 -1.03422 D30 0.98847 -0.00011 0.00000 -0.00266 -0.00266 0.98581 D31 1.59438 -0.00005 0.00000 -0.00192 -0.00192 1.59247 D32 -0.31046 -0.00032 0.00000 -0.00427 -0.00426 -0.31472 D33 -2.87256 0.00028 0.00000 0.00221 0.00220 -2.87036 D34 -1.19344 0.00005 0.00000 -0.00001 -0.00001 -1.19344 D35 -3.09828 -0.00021 0.00000 -0.00236 -0.00236 -3.10063 D36 0.62280 0.00038 0.00000 0.00411 0.00411 0.62692 D37 -1.59371 0.00008 0.00000 0.00129 0.00129 -1.59242 D38 2.87302 -0.00033 0.00000 -0.00275 -0.00275 2.87027 D39 0.31115 0.00035 0.00000 0.00383 0.00383 0.31498 D40 1.19403 -0.00002 0.00000 -0.00055 -0.00055 1.19348 D41 -0.62242 -0.00042 0.00000 -0.00460 -0.00460 -0.62702 D42 3.09889 0.00025 0.00000 0.00199 0.00199 3.10087 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015928 0.001800 NO RMS Displacement 0.004961 0.001200 NO Predicted change in Energy=-4.141220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434325 -1.337161 0.315031 2 1 0 1.473952 -1.607179 0.377496 3 6 0 -0.146722 -1.250484 -0.943654 4 1 0 0.341248 -1.724305 -1.777232 5 1 0 -1.218119 -1.233879 -1.020486 6 6 0 -0.143767 -0.696449 1.403489 7 1 0 -1.214963 -0.646488 1.467405 8 1 0 0.346627 -0.747622 2.359708 9 6 0 -0.434325 1.337149 -0.315079 10 1 0 -1.473952 1.607172 -0.377528 11 6 0 0.146636 1.250405 0.943652 12 1 0 -0.341569 1.723991 1.777217 13 1 0 1.218004 1.233708 1.020680 14 6 0 0.143853 0.696519 -1.403527 15 1 0 1.215078 0.646728 -1.467308 16 1 0 -0.346305 0.747896 -2.359863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389034 2.121144 0.000000 4 H 2.129814 2.437128 1.075859 0.000000 5 H 2.127168 3.056298 1.074277 1.801335 0.000000 6 C 1.389044 2.121109 2.411647 3.377679 2.705313 7 H 2.127238 3.056319 2.705393 3.756481 2.556294 8 H 2.129777 2.436978 3.377641 4.250672 3.756406 9 C 2.881584 3.576346 2.678371 3.480216 2.778870 10 H 3.576346 4.426314 3.201287 4.043867 2.924109 11 C 2.678325 3.201264 3.146812 4.036085 3.448486 12 H 3.480036 4.043765 4.035915 4.999109 4.164670 13 H 2.778752 2.924010 3.448521 4.164955 4.023685 14 C 2.678370 3.201286 2.021569 2.457440 2.393350 15 H 2.778870 2.924109 2.393351 2.545865 3.107536 16 H 3.480215 4.043866 2.457439 2.631342 2.545863 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075853 1.801387 0.000000 9 C 2.678325 2.778752 3.480035 0.000000 10 H 3.201263 2.924011 4.043764 1.075935 0.000000 11 C 2.021392 2.393005 2.457097 1.389044 2.121109 12 H 2.457098 2.545186 2.630928 2.129777 2.436978 13 H 2.393004 3.107093 2.545185 2.127238 3.056319 14 C 3.146812 3.448521 4.035913 1.389034 2.121144 15 H 3.448487 4.023686 4.164670 2.127168 3.056298 16 H 4.036084 4.164955 4.999108 2.129814 2.437128 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 1.074264 1.801387 0.000000 14 C 2.411647 3.377641 2.705392 0.000000 15 H 2.705314 3.756407 2.556294 1.074277 0.000000 16 H 3.377679 4.250672 3.756480 1.075859 1.801335 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 1.413851 -0.000010 -0.277320 2 1 0 1.805983 0.000000 -1.279253 3 6 0 0.977653 -1.205821 0.256689 4 1 0 1.300543 -2.125365 -0.199001 5 1 0 0.823761 -1.278059 1.317429 6 6 0 0.977577 1.205827 0.256595 7 1 0 0.823556 1.278234 1.317291 8 1 0 1.300262 2.125307 -0.199355 9 6 0 -1.413851 -0.000020 0.277321 10 1 0 -1.805983 -0.000013 1.279253 11 6 0 -0.977586 1.205820 -0.256595 12 1 0 -1.300279 2.125297 0.199354 13 1 0 -0.823565 1.278228 -1.317291 14 6 0 -0.977644 -1.205828 -0.256689 15 1 0 -0.823752 -1.278066 -1.317430 16 1 0 -1.300526 -2.125375 0.199001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930306 4.0288979 2.4702933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344844781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000635 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320430 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 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 0.000231310 0.000335968 -0.000078998 2 1 -0.000050417 0.000029047 -0.000010795 3 6 -0.000146957 -0.000015151 -0.000231890 4 1 0.000023077 -0.000075661 -0.000081201 5 1 0.000022734 0.000084510 0.000000188 6 6 -0.000135209 0.000116197 0.000205178 7 1 0.000015078 0.000048086 -0.000032476 8 1 0.000009184 -0.000046639 0.000117716 9 6 -0.000231311 -0.000335718 0.000080042 10 1 0.000050409 -0.000030852 0.000003130 11 6 0.000135868 -0.000012307 0.000235061 12 1 -0.000008962 0.000094282 0.000084496 13 1 -0.000015105 -0.000057482 -0.000007463 14 6 0.000146293 -0.000090232 -0.000214650 15 1 -0.000022710 -0.000075510 0.000038070 16 1 -0.000023283 0.000031463 -0.000106409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335968 RMS 0.000123461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257476 RMS 0.000087508 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04951 0.00823 0.01443 0.01951 0.02402 Eigenvalues --- 0.02411 0.03558 0.04526 0.06035 0.06155 Eigenvalues --- 0.06172 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08554 Eigenvalues --- 0.09252 0.10478 0.11522 0.14744 0.15105 Eigenvalues --- 0.15431 0.16974 0.22075 0.36479 0.36490 Eigenvalues --- 0.36697 0.36697 0.36698 0.36707 0.36860 Eigenvalues --- 0.36860 0.36862 0.36889 0.44390 0.47946 Eigenvalues --- 0.48867 0.48899 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62147 -0.61455 0.11349 0.11349 -0.10813 A19 R11 R3 R2 R12 1 -0.10813 -0.09088 -0.09088 0.08942 0.08942 RFO step: Lambda0=2.030241426D-10 Lambda=-4.05436586D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083189 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82021 -0.00025 0.00000 -0.00161 -0.00161 3.81860 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81988 -0.00023 0.00000 -0.00122 -0.00122 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10272 0.00013 0.00000 0.00091 0.00090 2.10363 A4 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A5 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A6 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A10 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07502 A11 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A12 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A13 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A15 1.75434 0.00003 0.00000 0.00062 0.00062 1.75496 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A18 2.10272 0.00013 0.00000 0.00091 0.00090 2.10363 A19 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A20 1.75434 0.00003 0.00000 0.00062 0.00062 1.75496 A21 1.68303 0.00003 0.00000 0.00011 0.00011 1.68314 A22 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A23 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07502 A24 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A26 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A27 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A28 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A29 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 0.31498 -0.00002 0.00000 0.00007 0.00007 0.31505 D2 2.87027 0.00003 0.00000 0.00057 0.00057 2.87084 D3 -1.59242 -0.00001 0.00000 0.00004 0.00004 -1.59238 D4 3.10088 0.00008 0.00000 0.00135 0.00135 3.10222 D5 -0.62702 0.00014 0.00000 0.00184 0.00184 -0.62518 D6 1.19348 0.00009 0.00000 0.00131 0.00131 1.19479 D7 -2.87036 -0.00002 0.00000 -0.00058 -0.00058 -2.87094 D8 -0.31472 0.00001 0.00000 -0.00031 -0.00031 -0.31503 D9 1.59247 0.00001 0.00000 -0.00014 -0.00014 1.59233 D10 0.62692 -0.00012 0.00000 -0.00185 -0.00185 0.62507 D11 -3.10063 -0.00009 0.00000 -0.00157 -0.00157 -3.10220 D12 -1.19344 -0.00009 0.00000 -0.00140 -0.00140 -1.19485 D13 -0.95937 0.00008 0.00000 0.00041 0.00041 -0.95896 D14 1.15883 0.00004 0.00000 0.00038 0.00038 1.15921 D15 -3.10435 0.00004 0.00000 0.00050 0.00050 -3.10385 D16 -3.10435 0.00004 0.00000 0.00050 0.00050 -3.10385 D17 -0.98615 0.00000 0.00000 0.00047 0.00047 -0.98568 D18 1.03385 0.00000 0.00000 0.00059 0.00059 1.03444 D19 1.15883 0.00004 0.00000 0.00038 0.00038 1.15921 D20 -3.00615 0.00000 0.00000 0.00034 0.00034 -3.00581 D21 -0.98615 0.00000 0.00000 0.00047 0.00047 -0.98568 D22 0.95923 -0.00008 0.00000 -0.00011 -0.00011 0.95911 D23 3.10410 -0.00004 0.00000 -0.00009 -0.00009 3.10401 D24 -1.15906 -0.00004 0.00000 0.00002 0.00002 -1.15904 D25 -1.15906 -0.00004 0.00000 0.00002 0.00002 -1.15904 D26 0.98581 0.00001 0.00000 0.00004 0.00004 0.98585 D27 3.00583 0.00001 0.00000 0.00016 0.00016 3.00599 D28 3.10410 -0.00004 0.00000 -0.00009 -0.00009 3.10401 D29 -1.03422 0.00000 0.00000 -0.00007 -0.00007 -1.03429 D30 0.98581 0.00001 0.00000 0.00004 0.00004 0.98585 D31 1.59247 0.00001 0.00000 -0.00014 -0.00014 1.59233 D32 -0.31472 0.00001 0.00000 -0.00031 -0.00031 -0.31503 D33 -2.87036 -0.00002 0.00000 -0.00058 -0.00058 -2.87094 D34 -1.19344 -0.00009 0.00000 -0.00140 -0.00140 -1.19485 D35 -3.10063 -0.00009 0.00000 -0.00157 -0.00157 -3.10220 D36 0.62692 -0.00012 0.00000 -0.00185 -0.00185 0.62507 D37 -1.59242 -0.00001 0.00000 0.00004 0.00004 -1.59238 D38 2.87027 0.00003 0.00000 0.00057 0.00057 2.87083 D39 0.31498 -0.00002 0.00000 0.00007 0.00007 0.31505 D40 1.19348 0.00009 0.00000 0.00131 0.00131 1.19479 D41 -0.62702 0.00014 0.00000 0.00184 0.00184 -0.62518 D42 3.10087 0.00008 0.00000 0.00135 0.00135 3.10222 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003223 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-2.028079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434285 -1.335773 0.314749 2 1 0 1.473920 -1.605474 0.377180 3 6 0 -0.146835 -1.250171 -0.944272 4 1 0 0.341305 -1.724594 -1.777592 5 1 0 -1.218187 -1.233358 -1.021340 6 6 0 -0.144037 -0.695968 1.403930 7 1 0 -1.215214 -0.645814 1.467710 8 1 0 0.346215 -0.747959 2.360343 9 6 0 -0.434285 1.335782 -0.314711 10 1 0 -1.473920 1.605504 -0.377049 11 6 0 0.146908 1.250171 0.944260 12 1 0 -0.341157 1.724575 1.777633 13 1 0 1.218257 1.233242 1.021254 14 6 0 0.143965 0.695962 -1.403940 15 1 0 1.215144 0.645880 -1.467839 16 1 0 -0.346363 0.747994 -2.360314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801456 0.000000 6 C 1.389288 2.121132 2.412716 3.378714 2.706384 7 H 2.127489 3.056411 2.706352 3.757459 2.557457 8 H 2.130196 2.437209 3.378727 4.251628 3.757491 9 C 2.878861 3.573646 2.676962 3.479578 2.777464 10 H 3.573646 4.423687 3.199653 4.043033 2.922268 11 C 2.676934 3.199570 3.147149 4.036768 3.448910 12 H 3.479522 4.042895 4.036786 5.000214 4.165669 13 H 2.777336 2.922071 3.448783 4.165498 4.023997 14 C 2.676962 3.199653 2.020716 2.457163 2.392512 15 H 2.777464 2.922268 2.392512 2.545326 3.106765 16 H 3.479577 4.043033 2.457163 2.631757 2.545326 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676934 2.777337 3.479522 0.000000 10 H 3.199570 2.922071 4.042895 1.075862 0.000000 11 C 2.020744 2.392517 2.457141 1.389288 2.121132 12 H 2.457141 2.545344 2.631626 2.130196 2.437209 13 H 2.392517 3.106759 2.545343 2.127489 3.056411 14 C 3.147149 3.448783 4.036786 1.389303 2.121161 15 H 3.448910 4.023998 4.165669 2.127506 3.056430 16 H 4.036768 4.165497 5.000214 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412716 3.378727 2.706351 0.000000 15 H 2.706384 3.757491 2.557457 1.074251 0.000000 16 H 3.378714 4.251628 3.757459 1.076002 1.801456 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 1.412413 0.000018 -0.277580 2 1 0 1.804131 0.000066 -1.279595 3 6 0 0.977217 -1.206366 0.256654 4 1 0 1.300720 -2.125797 -0.199165 5 1 0 0.823181 -1.278785 1.317335 6 6 0 0.977211 1.206351 0.256726 7 1 0 0.823080 1.278672 1.317394 8 1 0 1.300674 2.125831 -0.199021 9 6 0 -1.412413 0.000017 0.277580 10 1 0 -1.804131 0.000065 1.279595 11 6 0 -0.977212 1.206350 -0.256726 12 1 0 -1.300676 2.125830 0.199021 13 1 0 -0.823081 1.278671 -1.317394 14 6 0 -0.977216 -1.206366 -0.256654 15 1 0 -0.823181 -1.278785 -1.317335 16 1 0 -1.300718 -2.125798 0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895943 4.0334881 2.4711749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453448597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000053 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 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 0.000019628 -0.000019570 0.000008137 2 1 -0.000000217 0.000004212 -0.000003112 3 6 0.000005392 0.000049880 0.000037446 4 1 -0.000002153 -0.000014776 0.000018514 5 1 0.000006813 0.000013654 0.000023316 6 6 0.000008499 0.000017731 -0.000057365 7 1 0.000003606 0.000001692 -0.000023788 8 1 -0.000002834 -0.000024045 -0.000009967 9 6 -0.000019622 0.000021174 -0.000001343 10 1 0.000000212 -0.000005157 -0.000000903 11 6 -0.000008631 -0.000041504 -0.000043447 12 1 0.000002793 0.000017031 -0.000019653 13 1 -0.000003667 -0.000012131 -0.000020512 14 6 -0.000005267 -0.000027911 0.000055737 15 1 -0.000006745 -0.000001801 0.000026983 16 1 0.000002191 0.000021519 0.000009958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057365 RMS 0.000021476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071833 RMS 0.000020525 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00776 0.01187 0.02153 0.02402 Eigenvalues --- 0.02500 0.03557 0.04529 0.05127 0.06037 Eigenvalues --- 0.06167 0.06230 0.07047 0.07106 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08348 0.08547 Eigenvalues --- 0.09248 0.10266 0.11517 0.14752 0.15111 Eigenvalues --- 0.16400 0.16975 0.22075 0.36479 0.36487 Eigenvalues --- 0.36697 0.36697 0.36698 0.36756 0.36860 Eigenvalues --- 0.36860 0.36862 0.36883 0.44380 0.47944 Eigenvalues --- 0.48867 0.49781 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62276 -0.61364 0.11187 0.11187 -0.11006 A19 R11 R3 R2 R12 1 -0.11005 -0.09096 -0.09096 0.08944 0.08944 RFO step: Lambda0=1.549721559D-09 Lambda=-3.30659802D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039442 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00029 -0.00029 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00049 -0.00049 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A2 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A3 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A4 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A8 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A9 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75496 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A18 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A19 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A20 1.75496 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A27 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A28 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A30 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 D1 0.31505 0.00001 0.00000 0.00034 0.00034 0.31539 D2 2.87084 0.00000 0.00000 0.00022 0.00022 2.87105 D3 -1.59238 -0.00001 0.00000 0.00005 0.00005 -1.59234 D4 3.10222 0.00001 0.00000 0.00047 0.00047 3.10269 D5 -0.62518 0.00000 0.00000 0.00034 0.00034 -0.62483 D6 1.19479 -0.00001 0.00000 0.00017 0.00017 1.19496 D7 -2.87094 0.00000 0.00000 -0.00031 -0.00031 -2.87124 D8 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31555 D9 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59214 D10 0.62507 0.00000 0.00000 -0.00043 -0.00043 0.62465 D11 -3.10220 -0.00001 0.00000 -0.00064 -0.00064 -3.10285 D12 -1.19485 0.00001 0.00000 -0.00031 -0.00031 -1.19516 D13 -0.95896 -0.00003 0.00000 -0.00042 -0.00042 -0.95938 D14 1.15921 -0.00002 0.00000 -0.00058 -0.00058 1.15863 D15 -3.10385 -0.00001 0.00000 -0.00040 -0.00040 -3.10425 D16 -3.10385 -0.00001 0.00000 -0.00040 -0.00040 -3.10425 D17 -0.98568 -0.00001 0.00000 -0.00056 -0.00056 -0.98624 D18 1.03444 0.00001 0.00000 -0.00037 -0.00037 1.03407 D19 1.15921 -0.00002 0.00000 -0.00058 -0.00058 1.15863 D20 -3.00581 -0.00002 0.00000 -0.00074 -0.00074 -3.00654 D21 -0.98568 -0.00001 0.00000 -0.00056 -0.00056 -0.98624 D22 0.95911 0.00003 0.00000 0.00069 0.00069 0.95980 D23 3.10401 0.00001 0.00000 0.00071 0.00071 3.10471 D24 -1.15904 0.00002 0.00000 0.00088 0.00088 -1.15816 D25 -1.15904 0.00002 0.00000 0.00088 0.00088 -1.15816 D26 0.98585 0.00001 0.00000 0.00090 0.00090 0.98675 D27 3.00599 0.00002 0.00000 0.00107 0.00107 3.00706 D28 3.10401 0.00001 0.00000 0.00071 0.00071 3.10471 D29 -1.03429 -0.00001 0.00000 0.00073 0.00073 -1.03356 D30 0.98585 0.00001 0.00000 0.00090 0.00090 0.98675 D31 1.59233 0.00001 0.00000 -0.00019 -0.00019 1.59214 D32 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31555 D33 -2.87094 0.00000 0.00000 -0.00030 -0.00030 -2.87124 D34 -1.19485 0.00001 0.00000 -0.00031 -0.00031 -1.19516 D35 -3.10220 -0.00001 0.00000 -0.00064 -0.00064 -3.10285 D36 0.62507 0.00000 0.00000 -0.00042 -0.00042 0.62465 D37 -1.59238 -0.00001 0.00000 0.00005 0.00005 -1.59234 D38 2.87083 0.00000 0.00000 0.00022 0.00022 2.87105 D39 0.31505 0.00001 0.00000 0.00034 0.00034 0.31539 D40 1.19479 -0.00001 0.00000 0.00017 0.00017 1.19496 D41 -0.62518 0.00000 0.00000 0.00034 0.00034 -0.62483 D42 3.10222 0.00001 0.00000 0.00047 0.00047 3.10269 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001612 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.645590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5551 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.438 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8443 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4369 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.552 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5289 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.552 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4369 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0083 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.438 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5551 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.89 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0065 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4867 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4563 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4926 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0497 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2337 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4598 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9444 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.4178 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8376 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8376 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4754 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2691 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4178 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.22 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4754 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9532 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4082 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4851 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2604 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2337 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0497 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4598 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8139 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2369 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4867 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.051 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4564 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8201 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434285 -1.335773 0.314749 2 1 0 1.473920 -1.605474 0.377180 3 6 0 -0.146835 -1.250171 -0.944272 4 1 0 0.341305 -1.724594 -1.777592 5 1 0 -1.218187 -1.233358 -1.021340 6 6 0 -0.144037 -0.695968 1.403930 7 1 0 -1.215214 -0.645814 1.467710 8 1 0 0.346215 -0.747959 2.360343 9 6 0 -0.434285 1.335782 -0.314711 10 1 0 -1.473920 1.605504 -0.377049 11 6 0 0.146908 1.250171 0.944260 12 1 0 -0.341157 1.724575 1.777633 13 1 0 1.218257 1.233242 1.021254 14 6 0 0.143965 0.695962 -1.403940 15 1 0 1.215144 0.645880 -1.467839 16 1 0 -0.346363 0.747994 -2.360314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801456 0.000000 6 C 1.389288 2.121132 2.412716 3.378714 2.706384 7 H 2.127489 3.056411 2.706352 3.757459 2.557457 8 H 2.130196 2.437209 3.378727 4.251628 3.757491 9 C 2.878861 3.573646 2.676962 3.479578 2.777464 10 H 3.573646 4.423687 3.199653 4.043033 2.922268 11 C 2.676934 3.199570 3.147149 4.036768 3.448910 12 H 3.479522 4.042895 4.036786 5.000214 4.165669 13 H 2.777336 2.922071 3.448783 4.165498 4.023997 14 C 2.676962 3.199653 2.020716 2.457163 2.392512 15 H 2.777464 2.922268 2.392512 2.545326 3.106765 16 H 3.479577 4.043033 2.457163 2.631757 2.545326 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676934 2.777337 3.479522 0.000000 10 H 3.199570 2.922071 4.042895 1.075862 0.000000 11 C 2.020744 2.392517 2.457141 1.389288 2.121132 12 H 2.457141 2.545344 2.631626 2.130196 2.437209 13 H 2.392517 3.106759 2.545343 2.127489 3.056411 14 C 3.147149 3.448783 4.036786 1.389303 2.121161 15 H 3.448910 4.023998 4.165669 2.127506 3.056430 16 H 4.036768 4.165497 5.000214 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412716 3.378727 2.706351 0.000000 15 H 2.706384 3.757491 2.557457 1.074251 0.000000 16 H 3.378714 4.251628 3.757459 1.076002 1.801456 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 1.412413 0.000018 -0.277580 2 1 0 1.804131 0.000066 -1.279595 3 6 0 0.977217 -1.206366 0.256654 4 1 0 1.300720 -2.125797 -0.199165 5 1 0 0.823181 -1.278785 1.317335 6 6 0 0.977211 1.206351 0.256726 7 1 0 0.823080 1.278672 1.317394 8 1 0 1.300674 2.125831 -0.199021 9 6 0 -1.412413 0.000017 0.277580 10 1 0 -1.804131 0.000065 1.279595 11 6 0 -0.977212 1.206350 -0.256726 12 1 0 -1.300676 2.125830 0.199021 13 1 0 -0.823081 1.278671 -1.317394 14 6 0 -0.977216 -1.206366 -0.256654 15 1 0 -0.823181 -1.278785 -1.317335 16 1 0 -1.300718 -2.125798 0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895943 4.0334881 2.4711749 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438472 -0.044486 -0.049698 0.438493 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042395 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471787 -0.024086 0.003382 5 H -0.049698 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112722 0.003382 0.000558 5.372946 7 H -0.049699 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055773 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001851 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093317 -0.010548 7 H 0.474370 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438493 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438493 -0.042400 5.372946 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000957 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438472 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055773 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020979 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438472 -0.049698 -0.044486 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474370 0.000558 0.001851 -0.000042 14 C 0.000558 5.372921 0.397061 0.387630 15 H 0.001851 0.397061 0.474376 -0.024086 16 H -0.000042 0.387630 -0.024086 0.471787 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218416 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6961 YYYY= -308.3043 ZZZZ= -86.4892 XXXY= 0.0000 XXXZ= -13.2316 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453448597D+02 E-N=-1.001830688002D+03 KE= 2.312257323227D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|RP2513|19-Jan-2016| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,0.4342845955,-1.3357730751,0. 3147489318|H,1.4739201137,-1.6054738566,0.3771795719|C,-0.14683527,-1. 2501707383,-0.9442723816|H,0.3413049812,-1.7245938977,-1.7775916734|H, -1.2181865666,-1.2333578176,-1.0213396249|C,-0.1440373938,-0.695968138 3,1.4039295865|H,-1.2152140874,-0.6458140455,1.4677098853|H,0.34621501 31,-0.7479590661,2.3603429448|C,-0.4342845579,1.3357820154,-0.31471102 96|H,-1.4739199797,1.6055044902,-0.377049497|C,0.1469078752,1.25017133 14,0.9442597851|H,-0.341156572,1.7245754325,1.7776329331|H,1.218256661 8,1.2332415342,1.0212535936|C,0.1439647656,0.6959620358,-1.4039404206| H,1.2151437386,0.6458796879,-1.4678386461|H,-0.3463633173,0.7479941078 ,-2.3603139589||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMS D=9.675e-009|RMSF=2.148e-005|Dipole=0.,0.0000113,0.0000481|Quadrupole= 1.8177116,-3.9328064,2.1150948,-0.8225909,0.1949425,1.5127068|PG=C01 [ X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:19:46 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4342845955,-1.3357730751,0.3147489318 H,0,1.4739201137,-1.6054738566,0.3771795719 C,0,-0.14683527,-1.2501707383,-0.9442723816 H,0,0.3413049812,-1.7245938977,-1.7775916734 H,0,-1.2181865666,-1.2333578176,-1.0213396249 C,0,-0.1440373938,-0.6959681383,1.4039295865 H,0,-1.2152140874,-0.6458140455,1.4677098853 H,0,0.3462150131,-0.7479590661,2.3603429448 C,0,-0.4342845579,1.3357820154,-0.3147110296 H,0,-1.4739199797,1.6055044902,-0.377049497 C,0,0.1469078752,1.2501713314,0.9442597851 H,0,-0.341156572,1.7245754325,1.7776329331 H,0,1.2182566618,1.2332415342,1.0212535936 C,0,0.1439647656,0.6959620358,-1.4039404206 H,0,1.2151437386,0.6458796879,-1.4678386461 H,0,-0.3463633173,0.7479941078,-2.3603139589 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5289 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0065 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.89 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8466 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5551 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.438 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8901 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8443 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4369 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.552 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1792 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5289 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8443 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.552 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4369 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0083 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8901 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8163 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.438 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5551 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.89 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0065 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8145 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0511 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4867 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2369 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7443 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4563 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4926 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0497 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2337 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8139 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7432 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4598 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9444 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.4178 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8376 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8376 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.4754 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2691 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4178 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.22 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.4754 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9532 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8464 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4082 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.4082 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.4851 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.2305 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8464 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2604 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.4851 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2337 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0497 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4926 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4598 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7432 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8139 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2369 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4867 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.051 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4564 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8201 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7443 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 0.434285 -1.335773 0.314749 2 1 0 1.473920 -1.605474 0.377180 3 6 0 -0.146835 -1.250171 -0.944272 4 1 0 0.341305 -1.724594 -1.777592 5 1 0 -1.218187 -1.233358 -1.021340 6 6 0 -0.144037 -0.695968 1.403930 7 1 0 -1.215214 -0.645814 1.467710 8 1 0 0.346215 -0.747959 2.360343 9 6 0 -0.434285 1.335782 -0.314711 10 1 0 -1.473920 1.605504 -0.377049 11 6 0 0.146908 1.250171 0.944260 12 1 0 -0.341157 1.724575 1.777633 13 1 0 1.218257 1.233242 1.021254 14 6 0 0.143965 0.695962 -1.403940 15 1 0 1.215144 0.645880 -1.467839 16 1 0 -0.346363 0.747994 -2.360314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801456 0.000000 6 C 1.389288 2.121132 2.412716 3.378714 2.706384 7 H 2.127489 3.056411 2.706352 3.757459 2.557457 8 H 2.130196 2.437209 3.378727 4.251628 3.757491 9 C 2.878861 3.573646 2.676962 3.479578 2.777464 10 H 3.573646 4.423687 3.199653 4.043033 2.922268 11 C 2.676934 3.199570 3.147149 4.036768 3.448910 12 H 3.479522 4.042895 4.036786 5.000214 4.165669 13 H 2.777336 2.922071 3.448783 4.165498 4.023997 14 C 2.676962 3.199653 2.020716 2.457163 2.392512 15 H 2.777464 2.922268 2.392512 2.545326 3.106765 16 H 3.479577 4.043033 2.457163 2.631757 2.545326 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076000 1.801468 0.000000 9 C 2.676934 2.777337 3.479522 0.000000 10 H 3.199570 2.922071 4.042895 1.075862 0.000000 11 C 2.020744 2.392517 2.457141 1.389288 2.121132 12 H 2.457141 2.545344 2.631626 2.130196 2.437209 13 H 2.392517 3.106759 2.545343 2.127489 3.056411 14 C 3.147149 3.448783 4.036786 1.389303 2.121161 15 H 3.448910 4.023998 4.165669 2.127506 3.056430 16 H 4.036768 4.165497 5.000214 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412716 3.378727 2.706351 0.000000 15 H 2.706384 3.757491 2.557457 1.074251 0.000000 16 H 3.378714 4.251628 3.757459 1.076002 1.801456 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 1.412413 0.000018 -0.277580 2 1 0 1.804131 0.000066 -1.279595 3 6 0 0.977217 -1.206366 0.256654 4 1 0 1.300720 -2.125797 -0.199165 5 1 0 0.823181 -1.278785 1.317335 6 6 0 0.977211 1.206351 0.256726 7 1 0 0.823080 1.278672 1.317394 8 1 0 1.300674 2.125831 -0.199021 9 6 0 -1.412413 0.000017 0.277580 10 1 0 -1.804131 0.000065 1.279595 11 6 0 -0.977212 1.206350 -0.256726 12 1 0 -1.300676 2.125830 0.199021 13 1 0 -0.823081 1.278671 -1.317394 14 6 0 -0.977216 -1.206366 -0.256654 15 1 0 -0.823181 -1.278785 -1.317335 16 1 0 -1.300718 -2.125798 0.199165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895943 4.0334881 2.4711749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453448597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB_freeze_day2_attempt3_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.37D-12 7.57D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438472 -0.044486 -0.049698 0.438493 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042395 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471787 -0.024086 0.003382 5 H -0.049698 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112722 0.003382 0.000558 5.372946 7 H -0.049699 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055773 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001851 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093317 -0.010548 7 H 0.474370 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438493 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438493 -0.042400 5.372946 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000957 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438472 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055773 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020979 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438472 -0.049698 -0.044486 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474370 0.000558 0.001851 -0.000042 14 C 0.000558 5.372921 0.397061 0.387630 15 H 0.001851 0.397061 0.474376 -0.024086 16 H -0.000042 0.387630 -0.024086 0.471787 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218416 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.212417 2 H 0.027392 3 C 0.084236 4 H 0.017987 5 H -0.009715 6 C 0.084224 7 H -0.009709 8 H 0.018002 9 C -0.212417 10 H 0.027392 11 C 0.084224 12 H 0.018002 13 H -0.009709 14 C 0.084236 15 H -0.009715 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185024 3 C 0.092507 6 C 0.092517 9 C -0.185024 11 C 0.092517 14 C 0.092507 Electronic spatial extent (au): = 569.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6961 YYYY= -308.3043 ZZZZ= -86.4892 XXXY= 0.0000 XXXZ= -13.2316 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453448597D+02 E-N=-1.001830688031D+03 KE= 2.312257323257D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8837 -0.0005 0.0000 0.0004 2.2077 5.6870 Low frequencies --- 8.2868 209.6329 395.8886 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397539 2.5533975 0.4529755 Diagonal vibrational hyperpolarizability: 0.0000015 -0.0066152 -0.0000018 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8837 209.6329 395.8886 Red. masses -- 9.8848 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8311 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9671 Depolar (P) -- 0.2435 0.3233 0.3829 Depolar (U) -- 0.3916 0.4886 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1648 421.9384 496.9474 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3643 0.0000 Raman Activ -- 17.2349 0.0000 3.8873 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9391 574.7041 876.1776 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5322 Raman Activ -- 0.0000 36.1809 0.0000 Depolar (P) -- 0.7500 0.7495 0.7496 Depolar (U) -- 0.8571 0.8568 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.6071 905.2706 909.6211 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1256 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7227 0.3421 0.7500 Depolar (U) -- 0.8390 0.5098 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 16 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0840 1087.1310 1097.1583 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4062 Raman Activ -- 0.0000 36.3216 0.0000 Depolar (P) -- 0.6934 0.1277 0.7500 Depolar (U) -- 0.8189 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 8 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3631 1135.2414 1137.1395 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3477 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1620 Depolar (U) -- 0.8571 0.8571 0.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8645 1221.8333 1247.2784 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5481 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0281 1367.9127 1391.3986 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2126 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8410 Depolar (P) -- 0.7500 0.5221 0.2107 Depolar (U) -- 0.8571 0.6860 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9848 1414.2524 1575.2762 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1237 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1544 Depolar (U) -- 0.8571 0.8571 0.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9826 1677.7029 1679.4354 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4855 Raman Activ -- 18.3050 0.0000 0.0000 Depolar (P) -- 0.7500 0.1694 0.7500 Depolar (U) -- 0.8571 0.2898 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7070 1731.9555 3299.1178 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9795 Raman Activ -- 18.7657 3.3485 0.0265 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6214 3303.9080 3305.9901 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0101 0.0011 42.1578 Raman Activ -- 48.6212 148.5500 0.0034 Depolar (P) -- 0.7500 0.2705 0.4225 Depolar (U) -- 0.8571 0.4258 0.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.11 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 5 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.05 0.01 0.33 -0.04 0.01 0.23 0.06 -0.02 -0.33 8 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 16 1 -0.11 -0.31 0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7645 3319.3594 3372.4055 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6177 0.0000 6.2194 Raman Activ -- 0.0000 320.6483 0.0020 Depolar (P) -- 0.7500 0.1409 0.5896 Depolar (U) -- 0.8571 0.2470 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0258 3378.4058 3382.9189 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3145 Raman Activ -- 124.7374 93.3505 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 8 1 0.10 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 16 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22457 447.43933 730.31708 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03349 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76864 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 715.00 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818676D-57 -57.086888 -131.447417 Total V=0 0.129398D+14 13.111929 30.191332 Vib (Bot) 0.218286D-69 -69.660975 -160.400322 Vib (Bot) 1 0.947588D+00 -0.023381 -0.053836 Vib (Bot) 2 0.451569D+00 -0.345276 -0.795026 Vib (Bot) 3 0.419170D+00 -0.377609 -0.869478 Vib (Bot) 4 0.415532D+00 -0.381395 -0.878195 Vib (Bot) 5 0.331620D+00 -0.479359 -1.103764 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345018D+01 0.537842 1.238427 Vib (V=0) 1 0.157141D+01 0.196290 0.451974 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060746 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019629 -0.000019567 0.000008148 2 1 -0.000000217 0.000004211 -0.000003112 3 6 0.000005391 0.000049891 0.000037438 4 1 -0.000002153 -0.000014778 0.000018514 5 1 0.000006812 0.000013653 0.000023316 6 6 0.000008501 0.000017719 -0.000057368 7 1 0.000003606 0.000001694 -0.000023788 8 1 -0.000002834 -0.000024044 -0.000009967 9 6 -0.000019622 0.000021176 -0.000001332 10 1 0.000000213 -0.000005157 -0.000000903 11 6 -0.000008633 -0.000041494 -0.000043455 12 1 0.000002793 0.000017031 -0.000019653 13 1 -0.000003667 -0.000012132 -0.000020512 14 6 -0.000005266 -0.000027924 0.000055734 15 1 -0.000006744 -0.000001799 0.000026982 16 1 0.000002191 0.000021520 0.000009958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057368 RMS 0.000021476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071839 RMS 0.000020525 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R11 1 -0.55170 0.55168 0.14749 0.14749 -0.14748 R3 D11 D35 D42 D4 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037021 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00054 -0.00054 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A19 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D2 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D3 -1.59238 -0.00001 0.00000 0.00014 0.00014 -1.59224 D4 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D5 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D6 1.19479 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D8 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D9 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D10 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D11 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D12 -1.19485 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D13 -0.95896 -0.00003 0.00000 -0.00054 -0.00054 -0.95950 D14 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D15 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D16 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D17 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D18 1.03444 0.00001 0.00000 -0.00083 -0.00083 1.03362 D19 1.15921 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D20 -3.00581 -0.00002 0.00000 -0.00109 -0.00109 -3.00690 D21 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 3.10401 0.00001 0.00000 0.00053 0.00053 3.10453 D24 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D25 -1.15904 0.00002 0.00000 0.00065 0.00065 -1.15839 D26 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D27 3.00599 0.00002 0.00000 0.00091 0.00091 3.00690 D28 3.10401 0.00001 0.00000 0.00053 0.00053 3.10453 D29 -1.03429 -0.00001 0.00000 0.00067 0.00067 -1.03362 D30 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D31 1.59233 0.00001 0.00000 -0.00008 -0.00008 1.59224 D32 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D33 -2.87094 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D34 -1.19485 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D35 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D36 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D37 -1.59238 -0.00001 0.00000 0.00014 0.00014 -1.59224 D38 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D39 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D40 1.19479 -0.00001 0.00000 0.00009 0.00009 1.19487 D41 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D42 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.509597D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8466 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8145 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5551 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.438 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8443 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4369 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.552 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5289 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.552 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4369 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0083 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.438 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5551 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.89 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0065 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4867 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4563 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4926 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0497 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2337 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4598 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9444 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.4178 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8376 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8376 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4754 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2691 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4178 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.22 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4754 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9532 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4082 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4851 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2604 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2337 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0497 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4926 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4598 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8139 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2369 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4867 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.051 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4564 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8201 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 13:19:56 2016.