Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 24188. 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 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-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 -0.53146 -0.1493 0.55145 H -0.66783 -1.20719 0.63614 H -0.20133 0.24404 1.49018 C 0.53146 0.1493 -0.55145 H 0.20133 -0.24404 -1.49018 H 0.66783 1.20719 -0.63614 C -1.86649 0.51063 0.15931 H -1.93536 1.57638 0.09347 C 1.86649 -0.51063 -0.15931 H 1.93536 -1.57638 -0.09347 C 2.9419 0.25666 0.14502 H 2.87345 1.32329 0.09487 H 3.86734 -0.20597 0.41785 C -2.9419 -0.25666 -0.14502 H -2.87345 -1.32329 -0.09487 H -3.86734 0.20597 -0.41785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5606 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3557 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3557 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3851 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.8495 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.1783 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.8495 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3851 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.1783 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.1533 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.9249 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.1533 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.9249 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.194 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.9089 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.194 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.9089 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8206 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.2305 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -59.8206 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 59.9489 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -59.9489 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.2305 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 175.89 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -6.2721 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.89 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -126.2721 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.3936 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 113.4443 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 64.3936 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -113.4443 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -55.89 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 126.2721 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -175.89 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 6.2721 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 1.2411 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -179.9431 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.0781 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -2.1061 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -1.2411 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 179.9431 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.0781 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 2.1061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531456 -0.149296 0.551451 2 1 0 -0.667831 -1.207185 0.636136 3 1 0 -0.201331 0.244042 1.490175 4 6 0 0.531456 0.149296 -0.551451 5 1 0 0.201331 -0.244042 -1.490175 6 1 0 0.667831 1.207185 -0.636136 7 6 0 -1.866495 0.510627 0.159312 8 1 0 -1.935363 1.576377 0.093474 9 6 0 1.866495 -0.510627 -0.159312 10 1 0 1.935363 -1.576377 -0.093474 11 6 0 2.941903 0.256659 0.145017 12 1 0 2.873449 1.323289 0.094873 13 1 0 3.867341 -0.205971 0.417848 14 6 0 -2.941903 -0.256659 -0.145017 15 1 0 -2.873449 -1.323289 -0.094873 16 1 0 -3.867341 0.205971 -0.417848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.560555 2.165339 2.171219 0.000000 5 H 2.171219 2.490841 3.046777 1.070000 0.000000 6 H 2.165339 3.038397 2.490841 1.070000 1.747302 7 C 1.540000 2.148263 2.148263 2.527036 2.750680 8 H 2.271265 3.106338 2.594756 2.921932 3.222939 9 C 2.527036 2.746041 2.750680 1.540000 2.148263 10 H 2.921932 2.728599 3.222939 2.271265 2.594756 11 C 3.520541 3.926094 3.418996 2.511344 3.230369 12 H 3.737693 4.385993 3.544843 2.698319 3.479816 13 H 4.401191 4.649502 4.231606 3.491975 4.132993 14 C 2.511344 2.585556 3.230369 3.520541 3.418996 15 H 2.698319 2.326500 3.479816 3.737693 3.544843 16 H 3.491975 3.653048 4.132993 4.401191 4.231606 6 7 8 9 10 6 H 0.000000 7 C 2.746041 0.000000 8 H 2.728599 1.070000 0.000000 9 C 2.148263 3.883258 4.344377 0.000000 10 H 3.106338 4.344377 4.995731 1.070000 0.000000 11 C 2.585556 4.815121 5.052924 1.355672 2.104761 12 H 2.326500 4.809536 4.815468 2.107561 3.053447 13 H 3.653048 5.784223 6.078928 2.104594 2.423222 14 C 3.926094 1.355672 2.104761 4.815121 5.052924 15 H 4.385993 2.107561 3.053447 4.809536 4.815468 16 H 4.649502 2.104594 2.423222 5.784223 6.078928 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.913272 6.030928 6.832656 0.000000 15 H 6.030928 6.329867 6.851973 1.070000 0.000000 16 H 6.832656 6.851973 7.790597 1.070000 1.852234 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 -0.531456 -0.149296 0.551451 2 1 0 -0.667831 -1.207185 0.636136 3 1 0 -0.201331 0.244042 1.490175 4 6 0 0.531456 0.149296 -0.551451 5 1 0 0.201331 -0.244042 -1.490175 6 1 0 0.667831 1.207185 -0.636136 7 6 0 -1.866495 0.510627 0.159312 8 1 0 -1.935363 1.576377 0.093474 9 6 0 1.866495 -0.510627 -0.159312 10 1 0 1.935363 -1.576377 -0.093474 11 6 0 2.941903 0.256659 0.145017 12 1 0 2.873449 1.323289 0.094873 13 1 0 3.867341 -0.205971 0.417848 14 6 0 -2.941903 -0.256659 -0.145017 15 1 0 -2.873449 -1.323289 -0.094873 16 1 0 -3.867341 0.205971 -0.417848 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8077439 1.3752087 1.3530136 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 211.8995728072 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= 6.95D-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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.684335448 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17817 -11.17794 -11.16758 -11.16741 -11.16065 Alpha occ. eigenvalues -- -11.16065 -1.09130 -1.04172 -0.96723 -0.86080 Alpha occ. eigenvalues -- -0.76647 -0.75498 -0.65834 -0.63302 -0.60784 Alpha occ. eigenvalues -- -0.56014 -0.55662 -0.52847 -0.50918 -0.49101 Alpha occ. eigenvalues -- -0.45887 -0.36254 -0.34379 Alpha virt. eigenvalues -- 0.17648 0.18867 0.28343 0.28967 0.30358 Alpha virt. eigenvalues -- 0.32150 0.33388 0.34514 0.37208 0.37566 Alpha virt. eigenvalues -- 0.38696 0.38831 0.42872 0.49826 0.51711 Alpha virt. eigenvalues -- 0.57616 0.58673 0.85858 0.91773 0.93691 Alpha virt. eigenvalues -- 0.94611 0.99017 0.99097 1.00249 1.02046 Alpha virt. eigenvalues -- 1.09233 1.09445 1.09742 1.10336 1.11506 Alpha virt. eigenvalues -- 1.19021 1.22657 1.27025 1.30611 1.33069 Alpha virt. eigenvalues -- 1.36805 1.38412 1.39428 1.39898 1.40408 Alpha virt. eigenvalues -- 1.42754 1.46916 1.62221 1.66367 1.74054 Alpha virt. eigenvalues -- 1.77249 1.78666 1.98588 2.15483 2.22099 Alpha virt. eigenvalues -- 2.50608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448279 0.392289 0.382101 0.234418 -0.045299 -0.043718 2 H 0.392289 0.490979 -0.021912 -0.043718 -0.000819 0.002773 3 H 0.382101 -0.021912 0.492679 -0.045299 0.003054 -0.000819 4 C 0.234418 -0.043718 -0.045299 5.448279 0.382101 0.392289 5 H -0.045299 -0.000819 0.003054 0.382101 0.492679 -0.021912 6 H -0.043718 0.002773 -0.000819 0.392289 -0.021912 0.490979 7 C 0.279908 -0.046031 -0.044675 -0.085165 0.000908 -0.000228 8 H -0.031785 0.001718 -0.000266 -0.000153 0.000200 0.001053 9 C -0.085165 -0.000228 0.000908 0.279908 -0.044675 -0.046031 10 H -0.000153 0.001053 0.000200 -0.031785 -0.000266 0.001718 11 C 0.001165 0.000155 0.001004 -0.084839 0.001288 0.000882 12 H 0.000099 0.000002 0.000068 -0.002038 0.000074 0.002116 13 H -0.000078 0.000000 -0.000009 0.002672 -0.000058 0.000088 14 C -0.084839 0.000882 0.001288 0.001165 0.001004 0.000155 15 H -0.002038 0.002116 0.000074 0.000099 0.000068 0.000002 16 H 0.002672 0.000088 -0.000058 -0.000078 -0.000009 0.000000 7 8 9 10 11 12 1 C 0.279908 -0.031785 -0.085165 -0.000153 0.001165 0.000099 2 H -0.046031 0.001718 -0.000228 0.001053 0.000155 0.000002 3 H -0.044675 -0.000266 0.000908 0.000200 0.001004 0.000068 4 C -0.085165 -0.000153 0.279908 -0.031785 -0.084839 -0.002038 5 H 0.000908 0.000200 -0.044675 -0.000266 0.001288 0.000074 6 H -0.000228 0.001053 -0.046031 0.001718 0.000882 0.002116 7 C 5.285660 0.397384 0.004683 -0.000027 -0.000067 -0.000003 8 H 0.397384 0.447345 -0.000027 0.000000 0.000002 0.000000 9 C 0.004683 -0.000027 5.285660 0.397384 0.534242 -0.053131 10 H -0.000027 0.000000 0.397384 0.447345 -0.039142 0.001978 11 C -0.000067 0.000002 0.534242 -0.039142 5.214708 0.399470 12 H -0.000003 0.000000 -0.053131 0.001978 0.399470 0.463346 13 H 0.000001 0.000000 -0.051427 -0.001252 0.393436 -0.019040 14 C 0.534242 -0.039142 -0.000067 0.000002 0.000000 0.000000 15 H -0.053131 0.001978 -0.000003 0.000000 0.000000 0.000000 16 H -0.051427 -0.001252 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000078 -0.084839 -0.002038 0.002672 2 H 0.000000 0.000882 0.002116 0.000088 3 H -0.000009 0.001288 0.000074 -0.000058 4 C 0.002672 0.001165 0.000099 -0.000078 5 H -0.000058 0.001004 0.000068 -0.000009 6 H 0.000088 0.000155 0.000002 0.000000 7 C 0.000001 0.534242 -0.053131 -0.051427 8 H 0.000000 -0.039142 0.001978 -0.001252 9 C -0.051427 -0.000067 -0.000003 0.000001 10 H -0.001252 0.000002 0.000000 0.000000 11 C 0.393436 0.000000 0.000000 0.000000 12 H -0.019040 0.000000 0.000000 0.000000 13 H 0.465791 0.000000 0.000000 0.000000 14 C 0.000000 5.214708 0.399470 0.393436 15 H 0.000000 0.399470 0.463346 -0.019040 16 H 0.000000 0.393436 -0.019040 0.465791 Mulliken charges: 1 1 C -0.447855 2 H 0.220652 3 H 0.231661 4 C -0.447855 5 H 0.231661 6 H 0.220652 7 C -0.222034 8 H 0.222946 9 C -0.222034 10 H 0.222946 11 C -0.422304 12 H 0.207057 13 H 0.209875 14 C -0.422304 15 H 0.207057 16 H 0.209875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004459 4 C 0.004459 7 C 0.000913 9 C 0.000913 11 C -0.005372 14 C -0.005372 Electronic spatial extent (au): = 907.1757 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= -39.5525 YY= -35.7493 ZZ= -42.2485 XY= -0.2117 XZ= 1.6045 YZ= -0.0424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3691 YY= 3.4341 ZZ= -3.0650 XY= -0.2117 XZ= 1.6045 YZ= -0.0424 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= -1021.2791 YYYY= -95.8013 ZZZZ= -89.2347 XXXY= -7.2264 XXXZ= 35.6655 YYYX= 0.4744 YYYZ= -0.8343 ZZZX= 0.8372 ZZZY= 1.1781 XXYY= -181.7477 XXZZ= -217.7479 YYZZ= -34.3535 XXYZ= -2.9290 YYXZ= 0.5298 ZZXY= 0.1854 N-N= 2.118995728072D+02 E-N=-9.618332185497D+02 KE= 2.310748091324D+02 Symmetry AG KE= 1.170533245955D+02 Symmetry AU KE= 1.140214845368D+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 -0.014657891 0.024065600 -0.023320527 2 1 -0.001881524 -0.008616799 0.002366870 3 1 0.006376241 0.002450126 0.008177912 4 6 0.014657891 -0.024065600 0.023320527 5 1 -0.006376241 -0.002450126 -0.008177912 6 1 0.001881524 0.008616799 -0.002366870 7 6 -0.028547487 -0.050112202 -0.006225926 8 1 0.003533643 0.003358189 0.002166652 9 6 0.028547487 0.050112202 0.006225926 10 1 -0.003533643 -0.003358189 -0.002166652 11 6 -0.038097063 -0.037012258 -0.012163393 12 1 0.004174601 0.002166202 0.000765200 13 1 0.003822808 0.003910583 0.002447006 14 6 0.038097063 0.037012258 0.012163393 15 1 -0.004174601 -0.002166202 -0.000765200 16 1 -0.003822808 -0.003910583 -0.002447006 ------------------------------------------------------------------- Cartesian Forces: Max 0.050112202 RMS 0.018207183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043395360 RMS 0.009043474 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02675 0.02675 0.02677 0.02677 0.04382 Eigenvalues --- 0.04382 0.05404 0.05404 0.08633 0.08633 Eigenvalues --- 0.12344 0.12344 0.15992 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21975 0.21975 Eigenvalues --- 0.22002 0.22002 0.26773 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53832 0.53832 RFO step: Lambda=-1.43213927D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03111655 RMS(Int)= 0.00076850 Iteration 2 RMS(Cart)= 0.00155775 RMS(Int)= 0.00014818 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00014818 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00895 0.00000 0.02314 0.02314 2.04515 R2 2.02201 0.01004 0.00000 0.02597 0.02597 2.04798 R3 2.94902 -0.00251 0.00000 -0.00890 -0.00890 2.94012 R4 2.91018 -0.01243 0.00000 -0.04151 -0.04151 2.86867 R5 2.02201 0.01004 0.00000 0.02597 0.02597 2.04798 R6 2.02201 0.00895 0.00000 0.02314 0.02314 2.04515 R7 2.91018 -0.01243 0.00000 -0.04151 -0.04151 2.86867 R8 2.02201 0.00298 0.00000 0.00772 0.00772 2.02973 R9 2.56185 -0.04340 0.00000 -0.07852 -0.07852 2.48332 R10 2.02201 0.00298 0.00000 0.00772 0.00772 2.02973 R11 2.56185 -0.04340 0.00000 -0.07852 -0.07852 2.48332 R12 2.02201 0.00186 0.00000 0.00480 0.00480 2.02681 R13 2.02201 0.00224 0.00000 0.00579 0.00579 2.02780 R14 2.02201 0.00186 0.00000 0.00480 0.00480 2.02681 R15 2.02201 0.00224 0.00000 0.00579 0.00579 2.02780 A1 1.91063 0.00047 0.00000 -0.01326 -0.01340 1.89723 A2 1.90913 -0.00029 0.00000 0.00417 0.00401 1.91314 A3 1.91063 -0.00335 0.00000 -0.01222 -0.01242 1.89821 A4 1.91724 -0.00484 0.00000 -0.02967 -0.02994 1.88729 A5 1.91063 0.00031 0.00000 0.01340 0.01370 1.92434 A6 1.90552 0.00771 0.00000 0.03769 0.03761 1.94313 A7 1.91724 -0.00484 0.00000 -0.02967 -0.02994 1.88729 A8 1.90913 -0.00029 0.00000 0.00417 0.00401 1.91314 A9 1.90552 0.00771 0.00000 0.03769 0.03761 1.94313 A10 1.91063 0.00047 0.00000 -0.01326 -0.01340 1.89723 A11 1.91063 0.00031 0.00000 0.01340 0.01370 1.92434 A12 1.91063 -0.00335 0.00000 -0.01222 -0.01242 1.89821 A13 2.09241 -0.01163 0.00000 -0.05591 -0.05592 2.03649 A14 2.09707 0.01467 0.00000 0.06264 0.06263 2.15970 A15 2.09308 -0.00302 0.00000 -0.00646 -0.00646 2.08662 A16 2.09241 -0.01163 0.00000 -0.05591 -0.05592 2.03649 A17 2.09707 0.01467 0.00000 0.06264 0.06263 2.15970 A18 2.09308 -0.00302 0.00000 -0.00646 -0.00646 2.08662 A19 2.09778 0.00226 0.00000 0.01305 0.01298 2.11076 A20 2.09280 0.00434 0.00000 0.02498 0.02491 2.11772 A21 2.09241 -0.00658 0.00000 -0.03763 -0.03770 2.05471 A22 2.09778 0.00226 0.00000 0.01305 0.01298 2.11076 A23 2.09280 0.00434 0.00000 0.02498 0.02491 2.11772 A24 2.09241 -0.00658 0.00000 -0.03763 -0.03770 2.05471 D1 1.04407 0.00259 0.00000 0.03201 0.03184 1.07591 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.05122 0.00040 0.00000 0.01039 0.01063 -1.04059 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04407 -0.00259 0.00000 -0.03201 -0.03184 -1.07591 D6 1.04631 -0.00219 0.00000 -0.02162 -0.02122 1.02509 D7 -1.04631 0.00219 0.00000 0.02162 0.02122 -1.02509 D8 1.05122 -0.00040 0.00000 -0.01039 -0.01063 1.04059 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.06986 -0.00144 0.00000 -0.02211 -0.02204 3.04782 D11 -0.10947 -0.00114 0.00000 -0.01383 -0.01388 -0.12335 D12 0.97547 -0.00016 0.00000 -0.00659 -0.00633 0.96914 D13 -2.20386 0.00014 0.00000 0.00169 0.00183 -2.20203 D14 -1.12388 0.00085 0.00000 -0.00156 -0.00172 -1.12560 D15 1.97998 0.00115 0.00000 0.00672 0.00645 1.98642 D16 1.12388 -0.00085 0.00000 0.00156 0.00172 1.12560 D17 -1.97998 -0.00115 0.00000 -0.00672 -0.00645 -1.98642 D18 -0.97547 0.00016 0.00000 0.00659 0.00633 -0.96914 D19 2.20386 -0.00014 0.00000 -0.00169 -0.00183 2.20203 D20 -3.06986 0.00144 0.00000 0.02211 0.02204 -3.04782 D21 0.10947 0.00114 0.00000 0.01383 0.01388 0.12335 D22 0.02166 0.00025 0.00000 0.00390 0.00381 0.02548 D23 -3.14060 0.00116 0.00000 0.02603 0.02595 -3.11465 D24 3.12550 0.00036 0.00000 0.01111 0.01119 3.13669 D25 -0.03676 0.00127 0.00000 0.03324 0.03333 -0.00343 D26 -0.02166 -0.00025 0.00000 -0.00390 -0.00381 -0.02548 D27 3.14060 -0.00116 0.00000 -0.02603 -0.02595 3.11465 D28 -3.12550 -0.00036 0.00000 -0.01111 -0.01119 -3.13669 D29 0.03676 -0.00127 0.00000 -0.03324 -0.03333 0.00343 Item Value Threshold Converged? Maximum Force 0.043395 0.000450 NO RMS Force 0.009043 0.000300 NO Maximum Displacement 0.099122 0.001800 NO RMS Displacement 0.030616 0.001200 NO Predicted change in Energy=-7.524437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542271 -0.147819 0.537822 2 1 0 -0.664806 -1.217678 0.645722 3 1 0 -0.200743 0.259847 1.482106 4 6 0 0.542271 0.147819 -0.537822 5 1 0 0.200743 -0.259847 -1.482106 6 1 0 0.664806 1.217678 -0.645722 7 6 0 -1.879470 0.460633 0.155581 8 1 0 -1.924040 1.532464 0.102196 9 6 0 1.879470 -0.460633 -0.155581 10 1 0 1.924040 -1.532464 -0.102196 11 6 0 2.946899 0.247873 0.136863 12 1 0 2.925902 1.319400 0.095240 13 1 0 3.866957 -0.222580 0.426062 14 6 0 -2.946899 -0.247873 -0.136863 15 1 0 -2.925902 -1.319400 -0.095240 16 1 0 -3.866957 0.222580 -0.426062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082245 0.000000 3 H 1.083745 1.760106 0.000000 4 C 1.555843 2.173108 2.155164 0.000000 5 H 2.155164 2.488829 3.036087 1.083745 0.000000 6 H 2.173108 3.060499 2.488829 1.082245 1.760106 7 C 1.518033 2.128938 2.148978 2.538403 2.743793 8 H 2.218650 3.073170 2.548226 2.899923 3.199546 9 C 2.538403 2.772822 2.743793 1.518033 2.148978 10 H 2.899923 2.713042 3.199546 2.218650 2.548226 11 C 3.534352 3.930800 3.423079 2.499489 3.228034 12 H 3.791680 4.430912 3.580777 2.730397 3.522575 13 H 4.411277 4.644927 4.230147 3.481351 4.133233 14 C 2.499489 2.600174 3.228034 3.534352 3.423079 15 H 2.730397 2.381581 3.522575 3.791680 3.580777 16 H 3.481351 3.671081 4.133233 4.411277 4.230147 6 7 8 9 10 6 H 0.000000 7 C 2.772822 0.000000 8 H 2.713042 1.074084 0.000000 9 C 2.128938 3.882677 4.301811 0.000000 10 H 3.073170 4.301811 4.923747 1.074084 0.000000 11 C 2.600174 4.831092 5.037600 1.314119 2.067121 12 H 2.381581 4.881877 4.854625 2.080013 3.029165 13 H 3.671081 5.793216 6.059762 2.084486 2.402036 14 C 3.930800 1.314119 2.067121 4.831092 5.037600 15 H 4.430912 2.080013 3.029165 4.881877 4.854625 16 H 4.644927 2.084486 2.402036 5.793216 6.059762 11 12 13 14 15 11 C 0.000000 12 H 1.072541 0.000000 13 H 1.073065 1.836499 0.000000 14 C 5.920940 6.082763 6.837115 0.000000 15 H 6.082763 6.422084 6.900558 1.072541 0.000000 16 H 6.837115 6.900558 7.793439 1.073065 1.836499 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 -0.542271 -0.147819 0.537822 2 1 0 -0.664806 -1.217678 0.645722 3 1 0 -0.200743 0.259847 1.482106 4 6 0 0.542271 0.147819 -0.537822 5 1 0 0.200743 -0.259847 -1.482106 6 1 0 0.664806 1.217678 -0.645722 7 6 0 -1.879470 0.460633 0.155581 8 1 0 -1.924040 1.532464 0.102196 9 6 0 1.879470 -0.460633 -0.155581 10 1 0 1.924040 -1.532464 -0.102196 11 6 0 2.946899 0.247873 0.136863 12 1 0 2.925902 1.319400 0.095240 13 1 0 3.866957 -0.222580 0.426062 14 6 0 -2.946899 -0.247873 -0.136863 15 1 0 -2.925902 -1.319400 -0.095240 16 1 0 -3.866957 0.222580 -0.426062 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7006075 1.3669056 1.3488689 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 213.0682670773 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= 6.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001285 -0.000060 -0.001599 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 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) = -231.692036364 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0017 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 -0.003203457 0.005504840 -0.003723069 2 1 0.001875060 -0.001482365 0.001400216 3 1 -0.000339739 -0.000720788 0.001379399 4 6 0.003203457 -0.005504840 0.003723069 5 1 0.000339739 0.000720788 -0.001379399 6 1 -0.001875060 0.001482365 -0.001400216 7 6 0.005930331 -0.002402501 0.000734743 8 1 0.001575096 0.001913417 0.000680917 9 6 -0.005930331 0.002402501 -0.000734743 10 1 -0.001575096 -0.001913417 -0.000680917 11 6 0.000346406 -0.001530372 0.000326068 12 1 0.002697021 0.001479989 0.000663952 13 1 0.001111775 0.002028706 -0.000045958 14 6 -0.000346406 0.001530372 -0.000326068 15 1 -0.002697021 -0.001479989 -0.000663952 16 1 -0.001111775 -0.002028706 0.000045958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930331 RMS 0.002332308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004651879 RMS 0.001685729 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.70D-03 DEPred=-7.52D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.7979D-01 Trust test= 1.02D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.01244 0.01245 Eigenvalues --- 0.02675 0.02675 0.02675 0.02706 0.04128 Eigenvalues --- 0.04132 0.05311 0.05379 0.08924 0.08941 Eigenvalues --- 0.12594 0.12857 0.14607 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16035 0.20902 0.21994 Eigenvalues --- 0.22001 0.22521 0.26707 0.27682 0.28519 Eigenvalues --- 0.36670 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37375 Eigenvalues --- 0.53832 0.62050 RFO step: Lambda=-9.62701374D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05055. Iteration 1 RMS(Cart)= 0.01807284 RMS(Int)= 0.00023832 Iteration 2 RMS(Cart)= 0.00026863 RMS(Int)= 0.00004939 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004939 ClnCor: largest displacement from symmetrization is 5.12D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 0.00139 0.00117 0.00410 0.00527 2.05042 R2 2.04798 0.00082 0.00131 0.00253 0.00384 2.05182 R3 2.94012 -0.00166 -0.00045 -0.00653 -0.00698 2.93313 R4 2.86867 -0.00406 -0.00210 -0.01517 -0.01727 2.85140 R5 2.04798 0.00082 0.00131 0.00253 0.00384 2.05182 R6 2.04515 0.00139 0.00117 0.00410 0.00527 2.05042 R7 2.86867 -0.00406 -0.00210 -0.01517 -0.01727 2.85140 R8 2.02973 0.00181 0.00039 0.00515 0.00554 2.03527 R9 2.48332 0.00465 -0.00397 0.00831 0.00434 2.48767 R10 2.02973 0.00181 0.00039 0.00515 0.00554 2.03527 R11 2.48332 0.00465 -0.00397 0.00831 0.00434 2.48767 R12 2.02681 0.00140 0.00024 0.00398 0.00422 2.03103 R13 2.02780 0.00005 0.00029 0.00019 0.00048 2.02828 R14 2.02681 0.00140 0.00024 0.00398 0.00422 2.03103 R15 2.02780 0.00005 0.00029 0.00019 0.00048 2.02828 A1 1.89723 -0.00103 -0.00068 -0.01463 -0.01530 1.88193 A2 1.91314 -0.00063 0.00020 -0.00455 -0.00440 1.90874 A3 1.89821 0.00190 -0.00063 0.01947 0.01884 1.91706 A4 1.88729 0.00120 -0.00151 0.00567 0.00413 1.89143 A5 1.92434 -0.00029 0.00069 -0.00404 -0.00332 1.92101 A6 1.94313 -0.00118 0.00190 -0.00254 -0.00065 1.94248 A7 1.88729 0.00120 -0.00151 0.00567 0.00413 1.89143 A8 1.91314 -0.00063 0.00020 -0.00455 -0.00440 1.90874 A9 1.94313 -0.00118 0.00190 -0.00254 -0.00065 1.94248 A10 1.89723 -0.00103 -0.00068 -0.01463 -0.01530 1.88193 A11 1.92434 -0.00029 0.00069 -0.00404 -0.00332 1.92101 A12 1.89821 0.00190 -0.00063 0.01947 0.01884 1.91706 A13 2.03649 -0.00330 -0.00283 -0.01896 -0.02186 2.01463 A14 2.15970 0.00297 0.00317 0.01451 0.01761 2.17731 A15 2.08662 0.00034 -0.00033 0.00499 0.00460 2.09121 A16 2.03649 -0.00330 -0.00283 -0.01896 -0.02186 2.01463 A17 2.15970 0.00297 0.00317 0.01451 0.01761 2.17731 A18 2.08662 0.00034 -0.00033 0.00499 0.00460 2.09121 A19 2.11076 0.00226 0.00066 0.01475 0.01538 2.12613 A20 2.11772 0.00120 0.00126 0.00787 0.00910 2.12682 A21 2.05471 -0.00345 -0.00191 -0.02259 -0.02453 2.03019 A22 2.11076 0.00226 0.00066 0.01475 0.01538 2.12613 A23 2.11772 0.00120 0.00126 0.00787 0.00910 2.12682 A24 2.05471 -0.00345 -0.00191 -0.02259 -0.02453 2.03019 D1 1.07591 0.00090 0.00161 0.01685 0.01844 1.09435 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04059 0.00120 0.00054 0.01972 0.02026 -1.02034 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07591 -0.00090 -0.00161 -0.01685 -0.01844 -1.09435 D6 1.02509 0.00030 -0.00107 0.00287 0.00182 1.02691 D7 -1.02509 -0.00030 0.00107 -0.00287 -0.00182 -1.02691 D8 1.04059 -0.00120 -0.00054 -0.01972 -0.02026 1.02034 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04782 -0.00016 -0.00111 -0.01588 -0.01697 3.03085 D11 -0.12335 0.00015 -0.00070 0.00541 0.00461 -0.11874 D12 0.96914 0.00010 -0.00032 -0.00754 -0.00778 0.96136 D13 -2.20203 0.00041 0.00009 0.01375 0.01380 -2.18823 D14 -1.12560 -0.00044 -0.00009 -0.01032 -0.01033 -1.13593 D15 1.98642 -0.00013 0.00033 0.01097 0.01124 1.99767 D16 1.12560 0.00044 0.00009 0.01032 0.01033 1.13593 D17 -1.98642 0.00013 -0.00033 -0.01097 -0.01124 -1.99767 D18 -0.96914 -0.00010 0.00032 0.00754 0.00778 -0.96136 D19 2.20203 -0.00041 -0.00009 -0.01375 -0.01380 2.18823 D20 -3.04782 0.00016 0.00111 0.01588 0.01697 -3.03085 D21 0.12335 -0.00015 0.00070 -0.00541 -0.00461 0.11874 D22 0.02548 -0.00006 0.00019 -0.00837 -0.00827 0.01721 D23 -3.11465 -0.00039 0.00131 -0.02200 -0.02078 -3.13543 D24 3.13669 0.00020 0.00057 0.01313 0.01378 -3.13271 D25 -0.00343 -0.00013 0.00168 -0.00050 0.00127 -0.00216 D26 -0.02548 0.00006 -0.00019 0.00837 0.00827 -0.01721 D27 3.11465 0.00039 -0.00131 0.02200 0.02078 3.13543 D28 -3.13669 -0.00020 -0.00057 -0.01313 -0.01378 3.13271 D29 0.00343 0.00013 -0.00168 0.00050 -0.00127 0.00216 Item Value Threshold Converged? Maximum Force 0.004652 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.065496 0.001800 NO RMS Displacement 0.018044 0.001200 NO Predicted change in Energy=-5.136625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542453 -0.148890 0.534666 2 1 0 -0.641884 -1.222411 0.657013 3 1 0 -0.211243 0.264421 1.482498 4 6 0 0.542453 0.148890 -0.534666 5 1 0 0.211243 -0.264421 -1.482498 6 1 0 0.641884 1.222411 -0.657013 7 6 0 -1.872912 0.447675 0.146392 8 1 0 -1.902982 1.523481 0.105088 9 6 0 1.872912 -0.447675 -0.146392 10 1 0 1.902982 -1.523481 -0.105088 11 6 0 2.952241 0.248861 0.141430 12 1 0 2.960562 1.322905 0.102728 13 1 0 3.874975 -0.224561 0.417929 14 6 0 -2.952241 -0.248861 -0.141430 15 1 0 -2.960562 -1.322905 -0.102728 16 1 0 -3.874975 0.224561 -0.417929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085036 0.000000 3 H 1.085777 1.754294 0.000000 4 C 1.552148 2.168690 2.156468 0.000000 5 H 2.156468 2.494609 3.041278 1.085777 0.000000 6 H 2.168690 3.058084 2.494609 1.085036 1.754294 7 C 1.508896 2.136668 2.140071 2.527271 2.739355 8 H 2.198272 3.071630 2.518823 2.877314 3.191703 9 C 2.527271 2.751340 2.739355 1.508896 2.140071 10 H 2.877314 2.673533 3.191703 2.198272 2.518823 11 C 3.539170 3.917677 3.436035 2.504831 3.227021 12 H 3.824116 4.445613 3.617250 2.762577 3.548422 13 H 4.419618 4.631941 4.250834 3.486059 4.127486 14 C 2.504831 2.631171 3.227021 3.539170 3.436035 15 H 2.762577 2.442043 3.548422 3.824116 3.617250 16 H 3.486059 3.701636 4.127486 4.419618 4.250834 6 7 8 9 10 6 H 0.000000 7 C 2.751340 0.000000 8 H 2.673533 1.077019 0.000000 9 C 2.136668 3.862456 4.266857 0.000000 10 H 3.071630 4.266857 4.879909 1.077019 0.000000 11 C 2.631171 4.829249 5.019877 1.316417 2.074346 12 H 2.442043 4.912270 4.867678 2.092844 3.043613 13 H 3.701636 5.793431 6.044692 2.092008 2.418574 14 C 3.917677 1.316417 2.074346 4.829249 5.019877 15 H 4.445613 2.092844 3.043613 4.912270 4.867678 16 H 4.631941 2.092008 2.418574 5.793431 6.044692 11 12 13 14 15 11 C 0.000000 12 H 1.074774 0.000000 13 H 1.073321 1.824871 0.000000 14 C 5.932170 6.123013 6.850135 0.000000 15 H 6.123013 6.488623 6.942767 1.074774 0.000000 16 H 6.850135 6.942767 7.807823 1.073321 1.824871 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 -0.542453 -0.148890 0.534666 2 1 0 -0.641884 -1.222411 0.657013 3 1 0 -0.211243 0.264421 1.482498 4 6 0 0.542453 0.148890 -0.534666 5 1 0 0.211243 -0.264421 -1.482498 6 1 0 0.641884 1.222411 -0.657013 7 6 0 -1.872912 0.447675 0.146392 8 1 0 -1.902982 1.523481 0.105088 9 6 0 1.872912 -0.447675 -0.146392 10 1 0 1.902982 -1.523481 -0.105088 11 6 0 2.952241 0.248861 0.141430 12 1 0 2.960562 1.322905 0.102728 13 1 0 3.874975 -0.224561 0.417929 14 6 0 -2.952241 -0.248861 -0.141430 15 1 0 -2.960562 -1.322905 -0.102728 16 1 0 -3.874975 0.224561 -0.417929 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8782219 1.3653990 1.3481210 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 213.1295284618 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= 6.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000716 -0.000533 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 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) = -231.692517203 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0018 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 -0.000394370 -0.000498819 -0.000504536 2 1 0.000226218 0.000177310 0.000237755 3 1 -0.000211893 -0.000129110 -0.000175218 4 6 0.000394370 0.000498819 0.000504536 5 1 0.000211893 0.000129110 0.000175218 6 1 -0.000226218 -0.000177310 -0.000237755 7 6 -0.000309675 -0.000061679 0.001099447 8 1 -0.000197613 -0.000112352 -0.000481024 9 6 0.000309675 0.000061679 -0.001099447 10 1 0.000197613 0.000112352 0.000481024 11 6 -0.000135867 -0.000383682 -0.000469984 12 1 -0.000072985 -0.000098519 0.000207567 13 1 -0.000035709 0.000019391 0.000328928 14 6 0.000135867 0.000383682 0.000469984 15 1 0.000072985 0.000098519 -0.000207567 16 1 0.000035709 -0.000019391 -0.000328928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099447 RMS 0.000355690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556048 RMS 0.000212425 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.81D-04 DEPred=-5.14D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0114D-01 Trust test= 9.36D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.01260 0.01338 Eigenvalues --- 0.02675 0.02675 0.02681 0.02746 0.03986 Eigenvalues --- 0.04098 0.05191 0.05370 0.08945 0.08948 Eigenvalues --- 0.12563 0.12612 0.14860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16190 0.20652 0.21959 Eigenvalues --- 0.22000 0.22549 0.26912 0.27894 0.28519 Eigenvalues --- 0.36900 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37371 Eigenvalues --- 0.53832 0.62362 RFO step: Lambda=-6.43307512D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04438. Iteration 1 RMS(Cart)= 0.00612118 RMS(Int)= 0.00005354 Iteration 2 RMS(Cart)= 0.00006603 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00017 -0.00023 0.00018 -0.00006 2.05036 R2 2.05182 -0.00027 -0.00017 -0.00023 -0.00040 2.05142 R3 2.93313 0.00056 0.00031 0.00121 0.00152 2.93465 R4 2.85140 0.00020 0.00077 -0.00129 -0.00052 2.85088 R5 2.05182 -0.00027 -0.00017 -0.00023 -0.00040 2.05142 R6 2.05042 -0.00017 -0.00023 0.00018 -0.00006 2.05036 R7 2.85140 0.00020 0.00077 -0.00129 -0.00052 2.85088 R8 2.03527 -0.00009 -0.00025 0.00040 0.00016 2.03543 R9 2.48767 -0.00043 -0.00019 -0.00036 -0.00055 2.48712 R10 2.03527 -0.00009 -0.00025 0.00040 0.00016 2.03543 R11 2.48767 -0.00043 -0.00019 -0.00036 -0.00055 2.48712 R12 2.03103 -0.00011 -0.00019 0.00020 0.00002 2.03104 R13 2.02828 0.00005 -0.00002 0.00018 0.00016 2.02844 R14 2.03103 -0.00011 -0.00019 0.00020 0.00002 2.03104 R15 2.02828 0.00005 -0.00002 0.00018 0.00016 2.02844 A1 1.88193 -0.00007 0.00068 -0.00379 -0.00311 1.87883 A2 1.90874 -0.00007 0.00020 0.00056 0.00075 1.90949 A3 1.91706 0.00011 -0.00084 0.00480 0.00396 1.92101 A4 1.89143 -0.00001 -0.00018 -0.00044 -0.00062 1.89080 A5 1.92101 -0.00024 0.00015 -0.00302 -0.00287 1.91814 A6 1.94248 0.00027 0.00003 0.00165 0.00167 1.94415 A7 1.89143 -0.00001 -0.00018 -0.00044 -0.00062 1.89080 A8 1.90874 -0.00007 0.00020 0.00056 0.00075 1.90949 A9 1.94248 0.00027 0.00003 0.00165 0.00167 1.94415 A10 1.88193 -0.00007 0.00068 -0.00379 -0.00311 1.87883 A11 1.92101 -0.00024 0.00015 -0.00302 -0.00287 1.91814 A12 1.91706 0.00011 -0.00084 0.00480 0.00396 1.92101 A13 2.01463 0.00024 0.00097 -0.00098 -0.00007 2.01456 A14 2.17731 0.00018 -0.00078 0.00277 0.00193 2.17924 A15 2.09121 -0.00042 -0.00020 -0.00194 -0.00221 2.08901 A16 2.01463 0.00024 0.00097 -0.00098 -0.00007 2.01456 A17 2.17731 0.00018 -0.00078 0.00277 0.00193 2.17924 A18 2.09121 -0.00042 -0.00020 -0.00194 -0.00221 2.08901 A19 2.12613 -0.00004 -0.00068 0.00155 0.00083 2.12697 A20 2.12682 0.00006 -0.00040 0.00142 0.00098 2.12780 A21 2.03019 -0.00001 0.00109 -0.00283 -0.00178 2.02841 A22 2.12613 -0.00004 -0.00068 0.00155 0.00083 2.12697 A23 2.12682 0.00006 -0.00040 0.00142 0.00098 2.12780 A24 2.03019 -0.00001 0.00109 -0.00283 -0.00178 2.02841 D1 1.09435 0.00013 -0.00082 0.00447 0.00365 1.09800 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02034 0.00027 -0.00090 0.00748 0.00658 -1.01375 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09435 -0.00013 0.00082 -0.00447 -0.00365 -1.09800 D6 1.02691 0.00013 -0.00008 0.00301 0.00293 1.02984 D7 -1.02691 -0.00013 0.00008 -0.00301 -0.00293 -1.02984 D8 1.02034 -0.00027 0.00090 -0.00748 -0.00658 1.01375 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.03085 0.00007 0.00075 0.01705 0.01781 3.04866 D11 -0.11874 -0.00024 -0.00020 -0.00355 -0.00376 -0.12250 D12 0.96136 0.00023 0.00035 0.02060 0.02095 0.98231 D13 -2.18823 -0.00007 -0.00061 0.00000 -0.00061 -2.18884 D14 -1.13593 0.00023 0.00046 0.02209 0.02255 -1.11338 D15 1.99767 -0.00007 -0.00050 0.00149 0.00099 1.99866 D16 1.13593 -0.00023 -0.00046 -0.02209 -0.02255 1.11338 D17 -1.99767 0.00007 0.00050 -0.00149 -0.00099 -1.99866 D18 -0.96136 -0.00023 -0.00035 -0.02060 -0.02095 -0.98231 D19 2.18823 0.00007 0.00061 0.00000 0.00061 2.18884 D20 -3.03085 -0.00007 -0.00075 -0.01705 -0.01781 -3.04866 D21 0.11874 0.00024 0.00020 0.00355 0.00376 0.12250 D22 0.01721 -0.00003 0.00037 0.00435 0.00471 0.02192 D23 -3.13543 0.00044 0.00092 0.01970 0.02062 -3.11481 D24 -3.13271 -0.00034 -0.00061 -0.01709 -0.01770 3.13278 D25 -0.00216 0.00012 -0.00006 -0.00174 -0.00179 -0.00395 D26 -0.01721 0.00003 -0.00037 -0.00435 -0.00471 -0.02192 D27 3.13543 -0.00044 -0.00092 -0.01970 -0.02062 3.11481 D28 3.13271 0.00034 0.00061 0.01709 0.01770 -3.13278 D29 0.00216 -0.00012 0.00006 0.00174 0.00179 0.00395 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.014366 0.001800 NO RMS Displacement 0.006106 0.001200 NO Predicted change in Energy=-3.339033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542200 -0.152224 0.534566 2 1 0 -0.637088 -1.226214 0.656132 3 1 0 -0.211098 0.258415 1.483351 4 6 0 0.542200 0.152224 -0.534566 5 1 0 0.211098 -0.258415 -1.483351 6 1 0 0.637088 1.226214 -0.656132 7 6 0 -1.873955 0.445189 0.153179 8 1 0 -1.899473 1.520547 0.097486 9 6 0 1.873955 -0.445189 -0.153179 10 1 0 1.899473 -1.520547 -0.097486 11 6 0 2.954539 0.248388 0.135749 12 1 0 2.965930 1.322497 0.099442 13 1 0 3.872850 -0.226105 0.425157 14 6 0 -2.954539 -0.248388 -0.135749 15 1 0 -2.965930 -1.322497 -0.099442 16 1 0 -3.872850 0.226105 -0.425157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085005 0.000000 3 H 1.085563 1.752108 0.000000 4 C 1.552949 2.169924 2.156553 0.000000 5 H 2.156553 2.496686 3.040836 1.085563 0.000000 6 H 2.169924 3.059405 2.496686 1.085005 1.752108 7 C 1.508619 2.139250 2.137601 2.529155 2.742396 8 H 2.198043 3.074149 2.522738 2.869419 3.180922 9 C 2.529155 2.751422 2.742396 1.508619 2.137601 10 H 2.869419 2.662464 3.180922 2.198043 2.522738 11 C 3.542135 3.917273 3.440551 2.505584 3.225648 12 H 3.830288 4.448322 3.625049 2.765136 3.548749 13 H 4.417022 4.625268 4.246547 3.486751 4.129391 14 C 2.505584 2.637005 3.225648 3.542135 3.440551 15 H 2.765136 2.450239 3.548749 3.830288 3.625049 16 H 3.486751 3.707906 4.129391 4.417022 4.246547 6 7 8 9 10 6 H 0.000000 7 C 2.751422 0.000000 8 H 2.662464 1.077101 0.000000 9 C 2.139250 3.864384 4.262125 0.000000 10 H 3.074149 4.262125 4.870140 1.077101 0.000000 11 C 2.637005 4.832534 5.018096 1.316127 2.072847 12 H 2.450239 4.919049 4.869433 2.093070 3.042862 13 H 3.707906 5.792268 6.039691 2.092379 2.417219 14 C 3.917273 1.316127 2.072847 4.832534 5.018096 15 H 4.448322 2.093070 3.042862 4.919049 4.869433 16 H 4.625268 2.092379 2.417219 5.792268 6.039691 11 12 13 14 15 11 C 0.000000 12 H 1.074783 0.000000 13 H 1.073404 1.823941 0.000000 14 C 5.936135 6.129841 6.850427 0.000000 15 H 6.129841 6.497885 6.945947 1.074783 0.000000 16 H 6.850427 6.945947 7.805343 1.073404 1.823941 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 -0.542200 -0.152224 0.534566 2 1 0 -0.637088 -1.226214 0.656132 3 1 0 -0.211098 0.258415 1.483351 4 6 0 0.542200 0.152224 -0.534566 5 1 0 0.211098 -0.258415 -1.483351 6 1 0 0.637088 1.226214 -0.656132 7 6 0 -1.873955 0.445189 0.153179 8 1 0 -1.899473 1.520547 0.097486 9 6 0 1.873955 -0.445189 -0.153179 10 1 0 1.899473 -1.520547 -0.097486 11 6 0 2.954539 0.248388 0.135749 12 1 0 2.965930 1.322497 0.099442 13 1 0 3.872850 -0.226105 0.425157 14 6 0 -2.954539 -0.248388 -0.135749 15 1 0 -2.965930 -1.322497 -0.099442 16 1 0 -3.872850 0.226105 -0.425157 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8931360 1.3638281 1.3467972 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 213.0918615681 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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000835 -0.000695 -0.000113 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692518386 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0018 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 0.000217155 -0.000243011 0.000811560 2 1 -0.000143957 0.000163485 -0.000123933 3 1 0.000163948 -0.000002661 0.000025495 4 6 -0.000217155 0.000243011 -0.000811560 5 1 -0.000163948 0.000002661 -0.000025495 6 1 0.000143957 -0.000163485 0.000123933 7 6 0.000263984 0.000102937 -0.001176421 8 1 -0.000211970 -0.000088064 0.000382074 9 6 -0.000263984 -0.000102937 0.001176421 10 1 0.000211970 0.000088064 -0.000382074 11 6 0.000007573 0.000239836 0.000459226 12 1 -0.000083107 -0.000088022 -0.000262908 13 1 0.000024224 -0.000150417 -0.000361940 14 6 -0.000007573 -0.000239836 -0.000459226 15 1 0.000083107 0.000088022 0.000262908 16 1 -0.000024224 0.000150417 0.000361940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176421 RMS 0.000354997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480660 RMS 0.000171012 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-06 DEPred=-3.34D-05 R= 3.54D-02 Trust test= 3.54D-02 RLast= 6.58D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00238 0.01259 0.01728 Eigenvalues --- 0.02675 0.02675 0.02686 0.03539 0.04079 Eigenvalues --- 0.04500 0.05137 0.05365 0.08968 0.08968 Eigenvalues --- 0.12627 0.12807 0.14728 0.15996 0.16000 Eigenvalues --- 0.16000 0.16010 0.16118 0.20194 0.21954 Eigenvalues --- 0.22001 0.22891 0.26969 0.27801 0.28519 Eigenvalues --- 0.36862 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37275 0.37397 Eigenvalues --- 0.53832 0.61814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.62863217D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50960 0.49040 Iteration 1 RMS(Cart)= 0.00288069 RMS(Int)= 0.00001353 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05036 -0.00016 0.00003 -0.00045 -0.00042 2.04994 R2 2.05142 0.00007 0.00020 -0.00027 -0.00008 2.05134 R3 2.93465 -0.00017 -0.00074 0.00070 -0.00004 2.93461 R4 2.85088 0.00007 0.00026 0.00047 0.00072 2.85160 R5 2.05142 0.00007 0.00020 -0.00027 -0.00008 2.05134 R6 2.05036 -0.00016 0.00003 -0.00045 -0.00042 2.04994 R7 2.85088 0.00007 0.00026 0.00047 0.00072 2.85160 R8 2.03543 -0.00010 -0.00008 -0.00024 -0.00032 2.03511 R9 2.48712 -0.00008 0.00027 -0.00036 -0.00009 2.48703 R10 2.03543 -0.00010 -0.00008 -0.00024 -0.00032 2.03511 R11 2.48712 -0.00008 0.00027 -0.00036 -0.00009 2.48703 R12 2.03104 -0.00008 -0.00001 -0.00024 -0.00025 2.03080 R13 2.02844 -0.00001 -0.00008 0.00004 -0.00004 2.02840 R14 2.03104 -0.00008 -0.00001 -0.00024 -0.00025 2.03080 R15 2.02844 -0.00001 -0.00008 0.00004 -0.00004 2.02840 A1 1.87883 0.00000 0.00152 -0.00060 0.00092 1.87975 A2 1.90949 0.00014 -0.00037 0.00048 0.00012 1.90961 A3 1.92101 -0.00006 -0.00194 0.00058 -0.00136 1.91966 A4 1.89080 0.00000 0.00031 -0.00027 0.00004 1.89084 A5 1.91814 0.00025 0.00141 -0.00021 0.00120 1.91934 A6 1.94415 -0.00031 -0.00082 -0.00002 -0.00084 1.94331 A7 1.89080 0.00000 0.00031 -0.00027 0.00004 1.89084 A8 1.90949 0.00014 -0.00037 0.00048 0.00012 1.90961 A9 1.94415 -0.00031 -0.00082 -0.00002 -0.00084 1.94331 A10 1.87883 0.00000 0.00152 -0.00060 0.00092 1.87975 A11 1.91814 0.00025 0.00141 -0.00021 0.00120 1.91934 A12 1.92101 -0.00006 -0.00194 0.00058 -0.00136 1.91966 A13 2.01456 0.00018 0.00003 0.00130 0.00135 2.01591 A14 2.17924 -0.00014 -0.00095 0.00006 -0.00087 2.17837 A15 2.08901 -0.00003 0.00108 -0.00134 -0.00024 2.08877 A16 2.01456 0.00018 0.00003 0.00130 0.00135 2.01591 A17 2.17924 -0.00014 -0.00095 0.00006 -0.00087 2.17837 A18 2.08901 -0.00003 0.00108 -0.00134 -0.00024 2.08877 A19 2.12697 -0.00010 -0.00041 -0.00040 -0.00080 2.12617 A20 2.12780 -0.00011 -0.00048 -0.00016 -0.00064 2.12716 A21 2.02841 0.00021 0.00087 0.00056 0.00144 2.02985 A22 2.12697 -0.00010 -0.00041 -0.00040 -0.00080 2.12617 A23 2.12780 -0.00011 -0.00048 -0.00016 -0.00064 2.12716 A24 2.02841 0.00021 0.00087 0.00056 0.00144 2.02985 D1 1.09800 -0.00008 -0.00179 0.00060 -0.00119 1.09681 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01375 -0.00018 -0.00323 0.00104 -0.00218 -1.01594 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09800 0.00008 0.00179 -0.00060 0.00119 -1.09681 D6 1.02984 -0.00011 -0.00144 0.00044 -0.00099 1.02884 D7 -1.02984 0.00011 0.00144 -0.00044 0.00099 -1.02884 D8 1.01375 0.00018 0.00323 -0.00104 0.00218 1.01594 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04866 -0.00011 -0.00873 0.00120 -0.00754 3.04112 D11 -0.12250 0.00021 0.00184 0.00223 0.00407 -0.11842 D12 0.98231 -0.00023 -0.01028 0.00171 -0.00857 0.97374 D13 -2.18884 0.00010 0.00030 0.00273 0.00304 -2.18580 D14 -1.11338 -0.00019 -0.01106 0.00219 -0.00887 -1.12225 D15 1.99866 0.00014 -0.00049 0.00322 0.00274 2.00139 D16 1.11338 0.00019 0.01106 -0.00219 0.00887 1.12225 D17 -1.99866 -0.00014 0.00049 -0.00322 -0.00274 -2.00139 D18 -0.98231 0.00023 0.01028 -0.00171 0.00857 -0.97374 D19 2.18884 -0.00010 -0.00030 -0.00273 -0.00304 2.18580 D20 -3.04866 0.00011 0.00873 -0.00120 0.00754 -3.04112 D21 0.12250 -0.00021 -0.00184 -0.00223 -0.00407 0.11842 D22 0.02192 0.00003 -0.00231 -0.00030 -0.00260 0.01932 D23 -3.11481 -0.00048 -0.01011 -0.00110 -0.01120 -3.12601 D24 3.13278 0.00037 0.00868 0.00081 0.00949 -3.14092 D25 -0.00395 -0.00014 0.00088 0.00001 0.00088 -0.00307 D26 -0.02192 -0.00003 0.00231 0.00030 0.00260 -0.01932 D27 3.11481 0.00048 0.01011 0.00110 0.01120 3.12601 D28 -3.13278 -0.00037 -0.00868 -0.00081 -0.00949 3.14092 D29 0.00395 0.00014 -0.00088 -0.00001 -0.00088 0.00307 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.008355 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-1.700629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084784 0.000000 3 H 1.085523 1.752487 0.000000 4 C 1.552927 2.169829 2.156534 0.000000 5 H 2.156534 2.496222 3.040792 1.085523 0.000000 6 H 2.169829 3.059125 2.496222 1.084784 1.752487 7 C 1.509003 2.138444 2.138774 2.528723 2.741276 8 H 2.199154 3.073728 2.522358 2.873744 3.185877 9 C 2.528723 2.751711 2.741276 1.509003 2.138774 10 H 2.873744 2.668373 3.185877 2.199154 2.522358 11 C 3.542323 3.918675 3.440784 2.505323 3.225387 12 H 3.829385 4.448538 3.624801 2.763508 3.546745 13 H 4.419873 4.629663 4.251162 3.486519 4.127485 14 C 2.505323 2.634770 3.225387 3.542323 3.440784 15 H 2.763508 2.446428 3.546745 3.829385 3.624801 16 H 3.486519 3.705489 4.127485 4.419873 4.251162 6 7 8 9 10 6 H 0.000000 7 C 2.751711 0.000000 8 H 2.668373 1.076932 0.000000 9 C 2.138444 3.864126 4.265542 0.000000 10 H 3.073728 4.265542 4.876247 1.076932 0.000000 11 C 2.634770 4.832450 5.021202 1.316079 2.072518 12 H 2.446428 4.917594 4.871302 2.092458 3.042152 13 H 3.705489 5.794374 6.044490 2.091955 2.416265 14 C 3.918675 1.316079 2.072518 4.832450 5.021202 15 H 4.448538 2.092458 3.042152 4.917594 4.871302 16 H 4.629663 2.091955 2.416265 5.794374 6.044490 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073385 1.824631 0.000000 14 C 5.936144 6.128573 6.852157 0.000000 15 H 6.128573 6.495441 6.946323 1.074653 0.000000 16 H 6.852157 6.946323 7.808368 1.073385 1.824631 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 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046170 1.3637874 1.3465743 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 213.0908648504 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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 0.000382 0.000038 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692535209 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0018 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 -0.000022642 0.000054860 0.000001385 2 1 -0.000024083 0.000019263 -0.000042173 3 1 0.000005770 0.000021763 0.000022142 4 6 0.000022642 -0.000054860 -0.000001385 5 1 -0.000005770 -0.000021763 -0.000022142 6 1 0.000024083 -0.000019263 0.000042173 7 6 0.000105500 0.000007316 0.000041060 8 1 0.000012465 0.000001150 -0.000010375 9 6 -0.000105500 -0.000007316 -0.000041060 10 1 -0.000012465 -0.000001150 0.000010375 11 6 0.000084383 0.000073052 -0.000004542 12 1 -0.000005272 0.000005710 0.000016586 13 1 -0.000014702 -0.000013509 0.000000651 14 6 -0.000084383 -0.000073052 0.000004542 15 1 0.000005272 -0.000005710 -0.000016586 16 1 0.000014702 0.000013509 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105500 RMS 0.000037415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090078 RMS 0.000024379 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-05 DEPred=-1.70D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 4.2426D-01 9.3346D-02 Trust test= 9.89D-01 RLast= 3.11D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00238 0.01258 0.01737 Eigenvalues --- 0.02675 0.02675 0.02684 0.03817 0.04087 Eigenvalues --- 0.04392 0.05218 0.05367 0.08959 0.08978 Eigenvalues --- 0.12620 0.12811 0.14984 0.15851 0.15998 Eigenvalues --- 0.16000 0.16000 0.16128 0.20695 0.21955 Eigenvalues --- 0.22000 0.23078 0.26934 0.27981 0.28519 Eigenvalues --- 0.36665 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37365 Eigenvalues --- 0.53832 0.63616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.22923565D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83265 0.08323 0.08412 Iteration 1 RMS(Cart)= 0.00024956 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 -0.00002 0.00007 -0.00013 -0.00006 2.04989 R2 2.05134 0.00003 0.00005 0.00002 0.00006 2.05140 R3 2.93461 -0.00002 -0.00012 0.00007 -0.00005 2.93456 R4 2.85160 -0.00007 -0.00008 -0.00012 -0.00020 2.85141 R5 2.05134 0.00003 0.00005 0.00002 0.00006 2.05140 R6 2.04994 -0.00002 0.00007 -0.00013 -0.00006 2.04989 R7 2.85160 -0.00007 -0.00008 -0.00012 -0.00020 2.85141 R8 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R9 2.48703 0.00009 0.00006 0.00007 0.00013 2.48716 R10 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R11 2.48703 0.00009 0.00006 0.00007 0.00013 2.48716 R12 2.03080 0.00001 0.00004 -0.00003 0.00000 2.03080 R13 2.02840 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 R14 2.03080 0.00001 0.00004 -0.00003 0.00000 2.03080 R15 2.02840 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 A1 1.87975 0.00002 0.00011 0.00015 0.00025 1.88000 A2 1.90961 -0.00001 -0.00008 -0.00008 -0.00016 1.90945 A3 1.91966 -0.00003 -0.00011 -0.00026 -0.00037 1.91929 A4 1.89084 0.00000 0.00005 0.00009 0.00013 1.89097 A5 1.91934 0.00000 0.00004 0.00008 0.00012 1.91947 A6 1.94331 0.00002 0.00000 0.00004 0.00004 1.94334 A7 1.89084 0.00000 0.00005 0.00009 0.00013 1.89097 A8 1.90961 -0.00001 -0.00008 -0.00008 -0.00016 1.90945 A9 1.94331 0.00002 0.00000 0.00004 0.00004 1.94334 A10 1.87975 0.00002 0.00011 0.00015 0.00025 1.88000 A11 1.91934 0.00000 0.00004 0.00008 0.00012 1.91947 A12 1.91966 -0.00003 -0.00011 -0.00026 -0.00037 1.91929 A13 2.01591 -0.00001 -0.00022 0.00021 -0.00001 2.01590 A14 2.17837 0.00000 -0.00002 -0.00003 -0.00004 2.17833 A15 2.08877 0.00001 0.00023 -0.00018 0.00005 2.08881 A16 2.01591 -0.00001 -0.00022 0.00021 -0.00001 2.01590 A17 2.17837 0.00000 -0.00002 -0.00003 -0.00004 2.17833 A18 2.08877 0.00001 0.00023 -0.00018 0.00005 2.08881 A19 2.12617 0.00001 0.00006 -0.00002 0.00004 2.12621 A20 2.12716 -0.00002 0.00002 -0.00017 -0.00014 2.12702 A21 2.02985 0.00001 -0.00009 0.00019 0.00010 2.02995 A22 2.12617 0.00001 0.00006 -0.00002 0.00004 2.12621 A23 2.12716 -0.00002 0.00002 -0.00017 -0.00014 2.12702 A24 2.02985 0.00001 -0.00009 0.00019 0.00010 2.02995 D1 1.09681 -0.00002 -0.00011 -0.00018 -0.00029 1.09652 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01594 -0.00003 -0.00019 -0.00036 -0.00055 -1.01649 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09681 0.00002 0.00011 0.00018 0.00029 -1.09652 D6 1.02884 -0.00001 -0.00008 -0.00018 -0.00026 1.02858 D7 -1.02884 0.00001 0.00008 0.00018 0.00026 -1.02858 D8 1.01594 0.00003 0.00019 0.00036 0.00055 1.01649 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04112 0.00001 -0.00024 0.00040 0.00016 3.04128 D11 -0.11842 0.00000 -0.00037 0.00037 0.00001 -0.11842 D12 0.97374 0.00000 -0.00033 0.00033 0.00000 0.97374 D13 -2.18580 0.00000 -0.00046 0.00030 -0.00016 -2.18596 D14 -1.12225 -0.00001 -0.00041 0.00014 -0.00027 -1.12252 D15 2.00139 -0.00001 -0.00054 0.00012 -0.00042 2.00097 D16 1.12225 0.00001 0.00041 -0.00014 0.00027 1.12252 D17 -2.00139 0.00001 0.00054 -0.00012 0.00042 -2.00097 D18 -0.97374 0.00000 0.00033 -0.00033 0.00000 -0.97374 D19 2.18580 0.00000 0.00046 -0.00030 0.00016 2.18596 D20 -3.04112 -0.00001 0.00024 -0.00040 -0.00016 -3.04128 D21 0.11842 0.00000 0.00037 -0.00037 -0.00001 0.11842 D22 0.01932 -0.00001 0.00004 -0.00038 -0.00034 0.01898 D23 -3.12601 0.00001 0.00014 -0.00001 0.00013 -3.12589 D24 -3.14092 -0.00002 -0.00010 -0.00040 -0.00050 -3.14142 D25 -0.00307 0.00000 0.00000 -0.00004 -0.00003 -0.00310 D26 -0.01932 0.00001 -0.00004 0.00038 0.00034 -0.01898 D27 3.12601 -0.00001 -0.00014 0.00001 -0.00013 3.12589 D28 3.14092 0.00002 0.00010 0.00040 0.00050 3.14142 D29 0.00307 0.00000 0.00000 0.00004 0.00003 0.00310 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.116657D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,7) 1.509 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.509 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4128 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9882 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3373 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9704 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3434 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3373 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4128 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3434 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7016 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9704 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9882 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5032 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.8115 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6774 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5032 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.8115 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6774 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8206 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8773 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3018 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8206 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8773 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3018 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8427 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2089 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8427 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.9484 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9484 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2089 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2433 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -6.7851 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.7912 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -125.2372 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.3002 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 114.6714 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.3002 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -114.6714 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.7912 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 125.2372 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2433 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 6.7851 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 1.1068 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.1074 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9616 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1758 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -1.1068 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.1074 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9616 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084784 0.000000 3 H 1.085523 1.752487 0.000000 4 C 1.552927 2.169829 2.156534 0.000000 5 H 2.156534 2.496222 3.040792 1.085523 0.000000 6 H 2.169829 3.059125 2.496222 1.084784 1.752487 7 C 1.509003 2.138444 2.138774 2.528723 2.741276 8 H 2.199154 3.073728 2.522358 2.873744 3.185877 9 C 2.528723 2.751711 2.741276 1.509003 2.138774 10 H 2.873744 2.668373 3.185877 2.199154 2.522358 11 C 3.542323 3.918675 3.440784 2.505323 3.225387 12 H 3.829385 4.448538 3.624801 2.763508 3.546745 13 H 4.419873 4.629663 4.251162 3.486519 4.127485 14 C 2.505323 2.634770 3.225387 3.542323 3.440784 15 H 2.763508 2.446428 3.546745 3.829385 3.624801 16 H 3.486519 3.705489 4.127485 4.419873 4.251162 6 7 8 9 10 6 H 0.000000 7 C 2.751711 0.000000 8 H 2.668373 1.076932 0.000000 9 C 2.138444 3.864126 4.265542 0.000000 10 H 3.073728 4.265542 4.876247 1.076932 0.000000 11 C 2.634770 4.832450 5.021202 1.316079 2.072518 12 H 2.446428 4.917594 4.871302 2.092458 3.042152 13 H 3.705489 5.794374 6.044490 2.091955 2.416265 14 C 3.918675 1.316079 2.072518 4.832450 5.021202 15 H 4.448538 2.092458 3.042152 4.917594 4.871302 16 H 4.629663 2.091955 2.416265 5.794374 6.044490 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073385 1.824631 0.000000 14 C 5.936144 6.128573 6.852157 0.000000 15 H 6.128573 6.495441 6.946323 1.074653 0.000000 16 H 6.852157 6.946323 7.808368 1.073385 1.824631 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 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046170 1.3637874 1.3465743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52795 -0.49667 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37257 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19661 0.28203 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34214 0.37385 0.37416 Alpha virt. eigenvalues -- 0.37825 0.39226 0.43782 0.51322 0.53017 Alpha virt. eigenvalues -- 0.60384 0.60434 0.85531 0.90356 0.92871 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99992 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11896 1.12373 1.12459 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39498 1.39597 1.42244 Alpha virt. eigenvalues -- 1.43031 1.46181 1.62115 1.66278 1.72134 Alpha virt. eigenvalues -- 1.76259 1.81082 1.98571 2.16365 2.22781 Alpha virt. eigenvalues -- 2.52937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462794 0.391649 0.382631 0.234637 -0.049135 -0.043476 2 H 0.391649 0.499231 -0.022599 -0.043476 -0.001047 0.002811 3 H 0.382631 -0.022599 0.501030 -0.049135 0.003369 -0.001047 4 C 0.234637 -0.043476 -0.049135 5.462794 0.382631 0.391649 5 H -0.049135 -0.001047 0.003369 0.382631 0.501030 -0.022599 6 H -0.043476 0.002811 -0.001047 0.391649 -0.022599 0.499231 7 C 0.273896 -0.049576 -0.045510 -0.082160 0.000959 -0.000101 8 H -0.040140 0.002208 -0.000553 -0.000137 0.000209 0.001402 9 C -0.082160 -0.000101 0.000959 0.273896 -0.045510 -0.049576 10 H -0.000137 0.001402 0.000209 -0.040140 -0.000553 0.002208 11 C 0.000761 0.000182 0.000918 -0.080077 0.000951 0.001786 12 H 0.000056 0.000003 0.000062 -0.001951 0.000058 0.002261 13 H -0.000070 0.000000 -0.000010 0.002626 -0.000059 0.000055 14 C -0.080077 0.001786 0.000951 0.000761 0.000918 0.000182 15 H -0.001951 0.002261 0.000058 0.000056 0.000062 0.000003 16 H 0.002626 0.000055 -0.000059 -0.000070 -0.000010 0.000000 7 8 9 10 11 12 1 C 0.273896 -0.040140 -0.082160 -0.000137 0.000761 0.000056 2 H -0.049576 0.002208 -0.000101 0.001402 0.000182 0.000003 3 H -0.045510 -0.000553 0.000959 0.000209 0.000918 0.000062 4 C -0.082160 -0.000137 0.273896 -0.040140 -0.080077 -0.001951 5 H 0.000959 0.000209 -0.045510 -0.000553 0.000951 0.000058 6 H -0.000101 0.001402 -0.049576 0.002208 0.001786 0.002261 7 C 5.268769 0.398240 0.004457 -0.000032 -0.000055 -0.000001 8 H 0.398240 0.459305 -0.000032 0.000000 0.000002 0.000000 9 C 0.004457 -0.000032 5.268769 0.398240 0.544548 -0.054816 10 H -0.000032 0.000000 0.398240 0.459305 -0.040990 0.002311 11 C -0.000055 0.000002 0.544548 -0.040990 5.195546 0.399806 12 H -0.000001 0.000000 -0.054816 0.002311 0.399806 0.469555 13 H 0.000001 0.000000 -0.051128 -0.002116 0.396010 -0.021675 14 C 0.544548 -0.040990 -0.000055 0.000002 0.000000 0.000000 15 H -0.054816 0.002311 -0.000001 0.000000 0.000000 0.000000 16 H -0.051128 -0.002116 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080077 -0.001951 0.002626 2 H 0.000000 0.001786 0.002261 0.000055 3 H -0.000010 0.000951 0.000058 -0.000059 4 C 0.002626 0.000761 0.000056 -0.000070 5 H -0.000059 0.000918 0.000062 -0.000010 6 H 0.000055 0.000182 0.000003 0.000000 7 C 0.000001 0.544548 -0.054816 -0.051128 8 H 0.000000 -0.040990 0.002311 -0.002116 9 C -0.051128 -0.000055 -0.000001 0.000001 10 H -0.002116 0.000002 0.000000 0.000000 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021675 0.000000 0.000000 0.000000 13 H 0.466147 0.000000 0.000000 0.000000 14 C 0.000000 5.195546 0.399806 0.396010 15 H 0.000000 0.399806 0.469555 -0.021675 16 H 0.000000 0.396010 -0.021675 0.466147 Mulliken charges: 1 1 C -0.451903 2 H 0.215211 3 H 0.228727 4 C -0.451903 5 H 0.228727 6 H 0.215211 7 C -0.207491 8 H 0.220291 9 C -0.207491 10 H 0.220291 11 C -0.419387 12 H 0.204333 13 H 0.210219 14 C -0.419387 15 H 0.204333 16 H 0.210219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007965 4 C -0.007965 7 C 0.012800 9 C 0.012800 11 C -0.004835 14 C -0.004835 Electronic spatial extent (au): = 910.3062 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= -38.9004 YY= -36.1835 ZZ= -42.1008 XY= 0.0851 XZ= 1.6240 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1612 YY= 2.8780 ZZ= -3.0392 XY= 0.0851 XZ= 1.6240 YZ= -0.0026 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= -1018.0554 YYYY= -93.2296 ZZZZ= -88.1001 XXXY= -6.0644 XXXZ= 36.2671 YYYX= -1.8512 YYYZ= -0.1520 ZZZX= 0.7578 ZZZY= 1.8536 XXYY= -183.4512 XXZZ= -217.6953 YYZZ= -33.2769 XXYZ= -2.4344 YYXZ= 0.4564 ZZXY= -1.2746 N-N= 2.130908648504D+02 E-N=-9.643566490295D+02 KE= 2.312827354050D+02 Symmetry AG KE= 1.171598707724D+02 Symmetry AU KE= 1.141228646326D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|XO213|02-Dec-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-0.5429304729,-0.1514709544,0.5340208291|H,-0.6 396153478,-1.2250939677,0.6554377996|H,-0.2127294872,0.2595954824,1.48 28893852|C,0.5429304729,0.1514709544,-0.5340208291|H,0.2127294872,-0.2 595954824,-1.4828893852|H,0.6396153478,1.2250939677,-0.6554377996|C,-1 .8739820514,0.4460085027,0.1487819876|H,-1.9025963589,1.5214207292,0.0 992570303|C,1.8739820514,-0.4460085027,-0.1487819876|H,1.9025963589,-1 .5214207292,-0.0992570303|C,2.9544186455,0.248491449,0.1382545893|H,2. 9646379088,1.3223937918,0.0994229116|H,3.8748621468,-0.226001477,0.420 7358688|C,-2.9544186455,-0.248491449,-0.1382545893|H,-2.9646379088,-1. 3223937918,-0.0994229116|H,-3.8748621468,0.226001477,-0.4207358688||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-231.6925352|RMSD=3.774e-009|RMSF =3.742e-005|Dipole=0.,0.,0.|Quadrupole=0.1198388,2.1397498,-2.2595886, 0.0632436,1.2074117,-0.0019287|PG=CI [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 10:40:17 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5429304729,-0.1514709544,0.5340208291 H,0,-0.6396153478,-1.2250939677,0.6554377996 H,0,-0.2127294872,0.2595954824,1.4828893852 C,0,0.5429304729,0.1514709544,-0.5340208291 H,0,0.2127294872,-0.2595954824,-1.4828893852 H,0,0.6396153478,1.2250939677,-0.6554377996 C,0,-1.8739820514,0.4460085027,0.1487819876 H,0,-1.9025963589,1.5214207292,0.0992570303 C,0,1.8739820514,-0.4460085027,-0.1487819876 H,0,1.9025963589,-1.5214207292,-0.0992570303 C,0,2.9544186455,0.248491449,0.1382545893 H,0,2.9646379088,1.3223937918,0.0994229116 H,0,3.8748621468,-0.226001477,0.4207358688 C,0,-2.9544186455,-0.248491449,-0.1382545893 H,0,-2.9646379088,-1.3223937918,-0.0994229116 H,0,-3.8748621468,0.226001477,-0.4207358688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5529 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.509 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.509 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0769 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3161 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0769 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3161 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0747 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7016 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4128 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.9882 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3373 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.9704 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.3434 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.3373 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.4128 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 111.3434 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.7016 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.9704 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.9882 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.5032 calculate D2E/DX2 analytically ! ! A14 A(1,7,14) 124.8115 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 119.6774 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 115.5032 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 124.8115 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.6774 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8206 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.8773 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.3018 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.8206 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.8773 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3018 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 62.8427 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -58.2089 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -62.8427 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 58.9484 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -58.9484 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 58.2089 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 174.2433 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,14) -6.7851 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 55.7912 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,14) -125.2372 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -64.3002 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,14) 114.6714 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 64.3002 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) -114.6714 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -55.7912 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 125.2372 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -174.2433 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) 6.7851 calculate D2E/DX2 analytically ! ! D22 D(1,7,14,15) 1.1068 calculate D2E/DX2 analytically ! ! D23 D(1,7,14,16) -179.1074 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) -179.9616 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) -0.1758 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) -1.1068 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) 179.1074 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 179.9616 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 0.1758 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084784 0.000000 3 H 1.085523 1.752487 0.000000 4 C 1.552927 2.169829 2.156534 0.000000 5 H 2.156534 2.496222 3.040792 1.085523 0.000000 6 H 2.169829 3.059125 2.496222 1.084784 1.752487 7 C 1.509003 2.138444 2.138774 2.528723 2.741276 8 H 2.199154 3.073728 2.522358 2.873744 3.185877 9 C 2.528723 2.751711 2.741276 1.509003 2.138774 10 H 2.873744 2.668373 3.185877 2.199154 2.522358 11 C 3.542323 3.918675 3.440784 2.505323 3.225387 12 H 3.829385 4.448538 3.624801 2.763508 3.546745 13 H 4.419873 4.629663 4.251162 3.486519 4.127485 14 C 2.505323 2.634770 3.225387 3.542323 3.440784 15 H 2.763508 2.446428 3.546745 3.829385 3.624801 16 H 3.486519 3.705489 4.127485 4.419873 4.251162 6 7 8 9 10 6 H 0.000000 7 C 2.751711 0.000000 8 H 2.668373 1.076932 0.000000 9 C 2.138444 3.864126 4.265542 0.000000 10 H 3.073728 4.265542 4.876247 1.076932 0.000000 11 C 2.634770 4.832450 5.021202 1.316079 2.072518 12 H 2.446428 4.917594 4.871302 2.092458 3.042152 13 H 3.705489 5.794374 6.044490 2.091955 2.416265 14 C 3.918675 1.316079 2.072518 4.832450 5.021202 15 H 4.448538 2.092458 3.042152 4.917594 4.871302 16 H 4.629663 2.091955 2.416265 5.794374 6.044490 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073385 1.824631 0.000000 14 C 5.936144 6.128573 6.852157 0.000000 15 H 6.128573 6.495441 6.946323 1.074653 0.000000 16 H 6.852157 6.946323 7.808368 1.073385 1.824631 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 -0.542930 -0.151471 0.534021 2 1 0 -0.639615 -1.225094 0.655438 3 1 0 -0.212729 0.259595 1.482889 4 6 0 0.542930 0.151471 -0.534021 5 1 0 0.212729 -0.259595 -1.482889 6 1 0 0.639615 1.225094 -0.655438 7 6 0 -1.873982 0.446009 0.148782 8 1 0 -1.902596 1.521421 0.099257 9 6 0 1.873982 -0.446009 -0.148782 10 1 0 1.902596 -1.521421 -0.099257 11 6 0 2.954419 0.248491 0.138255 12 1 0 2.964638 1.322394 0.099423 13 1 0 3.874862 -0.226001 0.420736 14 6 0 -2.954419 -0.248491 -0.138255 15 1 0 -2.964638 -1.322394 -0.099423 16 1 0 -3.874862 0.226001 -0.420736 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046170 1.3637874 1.3465743 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 213.0908648504 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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Tutorial\React_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692535209 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0018 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 symmetry-blocked form, NReq=5785819. 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= 2.09D+01 2.73D+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= 9.56D-01 2.21D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.59D-01 1.41D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.57D-03 1.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.03D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-07 1.30D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.69D-09 1.33D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-11 9.30D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.40D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.01D-16 Solved reduced A of dimension 27 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= 1.81D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.38D-02 5.00D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.11D-03 1.27D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.31D-05 2.72D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.78D-07 1.30D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.04D-09 1.02D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.97D-11 9.72D-07. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.73D-13 6.69D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.58D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52795 -0.49667 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37257 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19661 0.28203 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34214 0.37385 0.37416 Alpha virt. eigenvalues -- 0.37825 0.39226 0.43782 0.51322 0.53017 Alpha virt. eigenvalues -- 0.60384 0.60434 0.85531 0.90356 0.92871 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99992 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11896 1.12373 1.12459 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39498 1.39597 1.42244 Alpha virt. eigenvalues -- 1.43031 1.46181 1.62115 1.66278 1.72134 Alpha virt. eigenvalues -- 1.76259 1.81082 1.98571 2.16365 2.22781 Alpha virt. eigenvalues -- 2.52937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462794 0.391649 0.382631 0.234637 -0.049135 -0.043476 2 H 0.391649 0.499231 -0.022599 -0.043476 -0.001047 0.002811 3 H 0.382631 -0.022599 0.501030 -0.049135 0.003369 -0.001047 4 C 0.234637 -0.043476 -0.049135 5.462794 0.382631 0.391649 5 H -0.049135 -0.001047 0.003369 0.382631 0.501030 -0.022599 6 H -0.043476 0.002811 -0.001047 0.391649 -0.022599 0.499231 7 C 0.273896 -0.049576 -0.045510 -0.082160 0.000959 -0.000101 8 H -0.040140 0.002208 -0.000553 -0.000137 0.000209 0.001402 9 C -0.082160 -0.000101 0.000959 0.273896 -0.045510 -0.049576 10 H -0.000137 0.001402 0.000209 -0.040140 -0.000553 0.002208 11 C 0.000761 0.000182 0.000918 -0.080077 0.000951 0.001786 12 H 0.000056 0.000003 0.000062 -0.001951 0.000058 0.002261 13 H -0.000070 0.000000 -0.000010 0.002626 -0.000059 0.000055 14 C -0.080077 0.001786 0.000951 0.000761 0.000918 0.000182 15 H -0.001951 0.002261 0.000058 0.000056 0.000062 0.000003 16 H 0.002626 0.000055 -0.000059 -0.000070 -0.000010 0.000000 7 8 9 10 11 12 1 C 0.273896 -0.040140 -0.082160 -0.000137 0.000761 0.000056 2 H -0.049576 0.002208 -0.000101 0.001402 0.000182 0.000003 3 H -0.045510 -0.000553 0.000959 0.000209 0.000918 0.000062 4 C -0.082160 -0.000137 0.273896 -0.040140 -0.080077 -0.001951 5 H 0.000959 0.000209 -0.045510 -0.000553 0.000951 0.000058 6 H -0.000101 0.001402 -0.049576 0.002208 0.001786 0.002261 7 C 5.268769 0.398240 0.004457 -0.000032 -0.000055 -0.000001 8 H 0.398240 0.459305 -0.000032 0.000000 0.000002 0.000000 9 C 0.004457 -0.000032 5.268769 0.398240 0.544548 -0.054816 10 H -0.000032 0.000000 0.398240 0.459305 -0.040990 0.002311 11 C -0.000055 0.000002 0.544548 -0.040990 5.195546 0.399806 12 H -0.000001 0.000000 -0.054816 0.002311 0.399806 0.469555 13 H 0.000001 0.000000 -0.051128 -0.002116 0.396010 -0.021675 14 C 0.544548 -0.040990 -0.000055 0.000002 0.000000 0.000000 15 H -0.054816 0.002311 -0.000001 0.000000 0.000000 0.000000 16 H -0.051128 -0.002116 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080077 -0.001951 0.002626 2 H 0.000000 0.001786 0.002261 0.000055 3 H -0.000010 0.000951 0.000058 -0.000059 4 C 0.002626 0.000761 0.000056 -0.000070 5 H -0.000059 0.000918 0.000062 -0.000010 6 H 0.000055 0.000182 0.000003 0.000000 7 C 0.000001 0.544548 -0.054816 -0.051128 8 H 0.000000 -0.040990 0.002311 -0.002116 9 C -0.051128 -0.000055 -0.000001 0.000001 10 H -0.002116 0.000002 0.000000 0.000000 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021675 0.000000 0.000000 0.000000 13 H 0.466147 0.000000 0.000000 0.000000 14 C 0.000000 5.195546 0.399806 0.396010 15 H 0.000000 0.399806 0.469555 -0.021675 16 H 0.000000 0.396010 -0.021675 0.466147 Mulliken charges: 1 1 C -0.451903 2 H 0.215211 3 H 0.228727 4 C -0.451903 5 H 0.228727 6 H 0.215211 7 C -0.207491 8 H 0.220291 9 C -0.207491 10 H 0.220291 11 C -0.419387 12 H 0.204333 13 H 0.210219 14 C -0.419387 15 H 0.204333 16 H 0.210219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007965 4 C -0.007965 7 C 0.012800 9 C 0.012800 11 C -0.004835 14 C -0.004835 APT charges: 1 1 C 0.081325 2 H -0.020753 3 H -0.018782 4 C 0.081325 5 H -0.018782 6 H -0.020753 7 C 0.024145 8 H 0.011290 9 C 0.024145 10 H 0.011290 11 C -0.143410 12 H 0.036914 13 H 0.029271 14 C -0.143410 15 H 0.036914 16 H 0.029271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041790 4 C 0.041790 7 C 0.035435 9 C 0.035435 11 C -0.077225 14 C -0.077225 Electronic spatial extent (au): = 910.3062 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= -38.9004 YY= -36.1835 ZZ= -42.1008 XY= 0.0851 XZ= 1.6240 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1612 YY= 2.8780 ZZ= -3.0392 XY= 0.0851 XZ= 1.6240 YZ= -0.0026 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= -1018.0554 YYYY= -93.2296 ZZZZ= -88.1001 XXXY= -6.0644 XXXZ= 36.2671 YYYX= -1.8512 YYYZ= -0.1520 ZZZX= 0.7578 ZZZY= 1.8536 XXYY= -183.4512 XXZZ= -217.6953 YYZZ= -33.2769 XXYZ= -2.4344 YYXZ= 0.4564 ZZXY= -1.2746 N-N= 2.130908648504D+02 E-N=-9.643566488440D+02 KE= 2.312827353354D+02 Symmetry AG KE= 1.171598707334D+02 Symmetry AU KE= 1.141228646019D+02 Exact polarizability: 85.610 11.386 55.261 10.711 1.647 32.478 Approx polarizability: 61.189 10.448 51.195 9.039 2.205 29.174 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3256 -0.3730 -0.0011 0.0005 0.0005 4.9441 Low frequencies --- 70.7559 85.7103 115.9724 Diagonal vibrational polarizability: 1.3889883 0.7004816 4.7722097 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- 70.7559 85.7103 115.9716 Red. masses -- 2.6531 2.7317 2.4546 Frc consts -- 0.0078 0.0118 0.0195 IR Inten -- 0.0092 0.0637 0.0000 Raman Activ -- 0.0000 0.0000 12.3610 Depolar (P) -- 0.0000 0.0000 0.7424 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.12 0.00 0.19 0.06 -0.06 -0.09 -0.09 2 1 -0.06 -0.03 0.09 0.11 0.19 0.15 -0.07 -0.11 -0.28 3 1 -0.04 -0.05 0.13 -0.06 0.30 0.03 -0.18 -0.25 0.02 4 6 -0.04 -0.03 0.12 0.00 0.19 0.06 0.06 0.09 0.09 5 1 -0.04 -0.05 0.13 -0.06 0.30 0.03 0.18 0.25 -0.02 6 1 -0.06 -0.03 0.09 0.11 0.19 0.15 0.07 0.11 0.28 7 6 -0.02 0.01 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 8 1 -0.06 0.01 0.33 -0.20 -0.01 -0.13 0.06 -0.05 -0.29 9 6 -0.02 0.01 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 10 1 -0.06 0.01 0.33 -0.20 -0.01 -0.13 -0.06 0.05 0.29 11 6 0.05 0.02 -0.21 0.05 -0.18 -0.02 0.13 -0.02 -0.09 12 1 0.10 0.01 -0.45 0.20 -0.18 0.07 0.24 -0.03 -0.27 13 1 0.07 0.04 -0.24 0.00 -0.33 -0.10 0.11 -0.07 -0.11 14 6 0.05 0.02 -0.21 0.05 -0.18 -0.02 -0.13 0.02 0.09 15 1 0.10 0.01 -0.45 0.20 -0.18 0.07 -0.24 0.03 0.27 16 1 0.07 0.04 -0.24 0.00 -0.33 -0.10 -0.11 0.07 0.11 4 5 6 AU AG AG Frequencies -- 248.8675 376.4308 444.5838 Red. masses -- 1.7825 2.5313 1.9625 Frc consts -- 0.0650 0.2113 0.2285 IR Inten -- 0.4344 0.0000 0.0000 Raman Activ -- 0.0000 11.2647 6.8863 Depolar (P) -- 0.0000 0.4789 0.5545 Depolar (U) -- 0.0000 0.6477 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.14 -0.06 0.08 0.00 -0.07 0.03 -0.08 2 1 -0.04 -0.02 0.20 -0.04 0.10 0.16 -0.23 0.02 -0.24 3 1 -0.10 0.05 0.13 -0.10 0.22 -0.05 -0.09 -0.18 0.02 4 6 -0.03 -0.03 0.14 0.06 -0.08 0.00 0.07 -0.03 0.08 5 1 -0.10 0.05 0.13 0.10 -0.22 0.05 0.09 0.18 -0.02 6 1 -0.04 -0.02 0.20 0.04 -0.10 -0.16 0.23 -0.02 0.24 7 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 -0.04 0.15 -0.02 8 1 0.18 -0.03 -0.41 -0.29 0.01 0.28 -0.14 0.14 0.09 9 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 0.04 -0.15 0.02 10 1 0.18 -0.03 -0.41 0.29 -0.01 -0.28 0.14 -0.14 -0.09 11 6 -0.01 0.04 -0.03 0.16 0.00 0.02 -0.08 0.05 -0.04 12 1 -0.16 0.05 0.27 0.12 0.01 0.28 -0.37 0.05 0.02 13 1 0.09 0.09 -0.27 0.21 -0.02 -0.17 0.08 0.29 -0.16 14 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 0.08 -0.05 0.04 15 1 -0.16 0.05 0.27 -0.12 -0.01 -0.28 0.37 -0.05 -0.02 16 1 0.09 0.09 -0.27 -0.21 0.02 0.17 -0.08 -0.29 0.16 7 8 9 AU AG AU Frequencies -- 505.4391 682.2311 744.7795 Red. masses -- 1.9490 1.5748 1.4538 Frc consts -- 0.2934 0.4318 0.4751 IR Inten -- 2.7369 0.0000 32.9198 Raman Activ -- 0.0000 23.8545 0.0000 Depolar (P) -- 0.0000 0.5537 0.0000 Depolar (U) -- 0.0000 0.7127 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.01 0.03 0.01 -0.06 0.03 0.03 -0.05 2 1 0.29 0.07 0.20 0.10 0.03 0.09 0.07 0.00 -0.21 3 1 0.05 0.28 -0.07 -0.09 0.17 -0.08 0.16 -0.14 -0.02 4 6 0.10 0.06 0.01 -0.03 -0.01 0.06 0.03 0.03 -0.05 5 1 0.05 0.28 -0.07 0.09 -0.17 0.08 0.16 -0.14 -0.02 6 1 0.29 0.07 0.20 -0.10 -0.03 -0.09 0.07 0.00 -0.21 7 6 0.00 -0.13 0.01 0.09 -0.05 -0.10 -0.04 -0.01 0.12 8 1 -0.02 -0.12 0.10 0.03 -0.03 0.21 0.01 -0.02 -0.18 9 6 0.00 -0.13 0.01 -0.09 0.05 0.10 -0.04 -0.01 0.12 10 1 -0.02 -0.12 0.10 -0.03 0.03 -0.21 0.01 -0.02 -0.18 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 1 -0.32 0.02 -0.19 -0.05 0.00 0.31 -0.15 0.00 0.27 13 1 -0.02 0.26 0.09 0.07 -0.10 -0.50 0.14 0.02 -0.49 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 15 1 -0.32 0.02 -0.19 0.05 0.00 -0.31 -0.15 0.00 0.27 16 1 -0.02 0.26 0.09 -0.07 0.10 0.50 0.14 0.02 -0.49 10 11 12 AU AU AG Frequencies -- 854.4008 975.2046 1027.7524 Red. masses -- 1.2447 2.9035 1.7816 Frc consts -- 0.5354 1.6269 1.1087 IR Inten -- 5.0323 0.3718 0.0000 Raman Activ -- 0.0000 0.0000 9.6614 Depolar (P) -- 0.0000 0.0000 0.2244 Depolar (U) -- 0.0000 0.0000 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 0.19 -0.09 0.06 -0.06 0.11 -0.09 2 1 -0.04 0.01 0.45 0.13 -0.08 0.14 -0.22 0.11 -0.16 3 1 0.15 0.37 -0.30 0.25 -0.05 0.02 -0.08 -0.04 -0.02 4 6 -0.05 -0.05 -0.06 0.19 -0.09 0.06 0.06 -0.11 0.09 5 1 0.15 0.37 -0.30 0.25 -0.05 0.02 0.08 0.04 0.02 6 1 -0.04 0.01 0.45 0.13 -0.08 0.14 0.22 -0.11 0.16 7 6 0.00 0.01 0.04 -0.10 0.11 -0.04 0.03 -0.05 0.05 8 1 0.08 0.01 0.00 -0.04 0.11 -0.02 -0.18 -0.06 -0.03 9 6 0.00 0.01 0.04 -0.10 0.11 -0.04 -0.03 0.05 -0.05 10 1 0.08 0.01 0.00 -0.04 0.11 -0.02 0.18 0.06 0.03 11 6 0.02 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 12 1 0.09 0.01 0.07 0.25 0.01 0.05 0.34 0.03 0.05 13 1 0.03 -0.06 -0.12 -0.30 -0.36 -0.06 -0.30 -0.34 0.11 14 6 0.02 0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 15 1 0.09 0.01 0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 16 1 0.03 -0.06 -0.12 -0.30 -0.36 -0.06 0.30 0.34 -0.11 13 14 15 AG AG AU Frequencies -- 1050.1912 1095.1008 1112.2136 Red. masses -- 2.8388 1.6683 1.2405 Frc consts -- 1.8447 1.1788 0.9041 IR Inten -- 0.0000 0.0000 153.0105 Raman Activ -- 14.3455 9.5371 0.0000 Depolar (P) -- 0.5886 0.2240 0.0000 Depolar (U) -- 0.7410 0.3660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.10 -0.01 0.02 0.16 0.00 0.00 0.00 2 1 0.15 0.06 -0.32 -0.21 0.00 -0.12 0.02 0.00 0.00 3 1 0.42 -0.19 -0.04 0.12 -0.25 0.22 0.00 0.01 -0.01 4 6 -0.25 -0.08 0.10 0.01 -0.02 -0.16 0.00 0.00 0.00 5 1 -0.42 0.19 0.04 -0.12 0.25 -0.22 0.00 0.01 -0.01 6 1 -0.15 -0.06 0.32 0.21 0.00 0.12 0.02 0.00 0.00 7 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 0.01 8 1 -0.21 0.04 -0.12 -0.16 0.00 -0.08 -0.05 0.01 0.22 9 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 10 1 0.21 -0.04 0.12 0.16 0.00 0.08 -0.05 0.01 0.22 11 6 0.05 0.02 0.02 -0.02 0.03 0.05 0.03 0.00 -0.10 12 1 0.12 0.02 0.02 0.20 0.02 -0.06 -0.15 0.02 0.56 13 1 0.05 0.00 -0.01 0.04 -0.14 -0.43 -0.10 0.00 0.31 14 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 0.03 0.00 -0.10 15 1 -0.12 -0.02 -0.02 -0.20 -0.02 0.06 -0.15 0.02 0.56 16 1 -0.05 0.00 0.01 -0.04 0.14 0.43 -0.10 0.00 0.31 16 17 18 AG AU AG Frequencies -- 1113.7637 1160.2309 1175.0560 Red. masses -- 1.2586 1.1754 1.3866 Frc consts -- 0.9199 0.9322 1.1280 IR Inten -- 0.0000 1.9192 0.0000 Raman Activ -- 4.5782 0.0000 18.2043 Depolar (P) -- 0.5594 0.0000 0.6272 Depolar (U) -- 0.7174 0.0000 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.05 2 1 -0.07 0.00 -0.02 0.16 -0.02 -0.06 0.02 0.01 0.05 3 1 0.04 -0.09 0.08 -0.19 0.05 0.03 -0.02 0.06 -0.07 4 6 0.00 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.05 5 1 -0.04 0.09 -0.08 -0.19 0.05 0.03 0.02 -0.06 0.07 6 1 0.07 0.00 0.02 0.16 -0.02 -0.06 -0.02 -0.01 -0.05 7 6 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.03 0.00 0.10 8 1 0.02 -0.01 -0.28 0.07 -0.01 0.48 0.20 -0.03 -0.54 9 6 0.00 -0.01 0.02 0.03 -0.03 -0.05 0.03 0.00 -0.10 10 1 -0.02 0.01 0.28 0.07 -0.01 0.48 -0.20 0.03 0.54 11 6 0.03 0.00 -0.09 -0.03 0.03 0.04 -0.02 0.00 0.05 12 1 -0.12 0.03 0.58 0.15 0.03 0.15 -0.05 0.00 0.08 13 1 -0.07 -0.02 0.18 0.00 -0.15 -0.34 0.10 0.00 -0.34 14 6 -0.03 0.00 0.09 -0.03 0.03 0.04 0.02 0.00 -0.05 15 1 0.12 -0.03 -0.58 0.15 0.03 0.15 0.05 0.00 -0.08 16 1 0.07 0.02 -0.18 0.00 -0.15 -0.34 -0.10 0.00 0.34 19 20 21 AU AG AU Frequencies -- 1177.2051 1305.4154 1377.2771 Red. masses -- 1.2543 1.9283 1.3245 Frc consts -- 1.0241 1.9361 1.4803 IR Inten -- 9.6388 0.0000 1.8013 Raman Activ -- 0.0000 4.8508 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 0.14 0.01 -0.02 0.06 0.03 2 1 -0.24 0.01 0.09 -0.16 0.12 -0.27 -0.40 0.09 -0.03 3 1 0.16 -0.02 -0.03 -0.02 -0.15 0.14 0.48 -0.12 -0.07 4 6 0.03 -0.02 0.01 0.01 -0.14 -0.01 -0.02 0.06 0.03 5 1 0.16 -0.02 -0.03 0.02 0.15 -0.14 0.48 -0.12 -0.07 6 1 -0.24 0.01 0.09 0.16 -0.12 0.27 -0.40 0.09 -0.03 7 6 -0.01 0.05 -0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 8 1 -0.38 0.05 0.25 0.30 -0.10 0.09 0.08 -0.06 0.08 9 6 -0.01 0.05 -0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 10 1 -0.38 0.05 0.25 -0.30 0.10 -0.09 0.08 -0.06 0.08 11 6 0.02 -0.04 0.04 0.06 -0.05 0.02 -0.04 0.02 -0.01 12 1 -0.28 -0.04 0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 13 1 0.20 0.20 -0.16 0.21 0.26 0.04 -0.13 -0.15 -0.01 14 6 0.02 -0.04 0.04 -0.06 0.05 -0.02 -0.04 0.02 -0.01 15 1 -0.28 -0.04 0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 0.20 0.20 -0.16 -0.21 -0.26 -0.04 -0.13 -0.15 -0.01 22 23 24 AU AG AU Frequencies -- 1429.6739 1443.4204 1469.6510 Red. masses -- 1.2820 1.1093 1.2535 Frc consts -- 1.5438 1.3617 1.5952 IR Inten -- 0.3828 0.0000 1.1965 Raman Activ -- 0.0000 74.9797 0.0000 Depolar (P) -- 0.0000 0.5874 0.0000 Depolar (U) -- 0.0000 0.7401 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.05 0.02 0.03 0.03 0.02 0.01 -0.01 2 1 0.47 -0.08 -0.14 0.37 -0.03 -0.17 -0.17 0.04 0.02 3 1 0.42 -0.03 -0.12 -0.43 0.00 0.20 -0.09 0.02 0.03 4 6 -0.08 -0.01 0.05 -0.02 -0.03 -0.03 0.02 0.01 -0.01 5 1 0.42 -0.03 -0.12 0.43 0.00 -0.20 -0.09 0.02 0.03 6 1 0.47 -0.08 -0.14 -0.37 0.03 0.17 -0.17 0.04 0.02 7 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 8 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.09 0.15 9 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 10 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.09 0.15 11 6 0.01 -0.03 0.01 -0.03 -0.04 0.00 -0.02 -0.08 -0.01 12 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 13 1 0.05 0.08 0.04 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 14 6 0.01 -0.03 0.01 0.03 0.04 0.00 -0.02 -0.08 -0.01 15 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 16 1 0.05 0.08 0.04 0.05 0.06 0.01 -0.01 -0.03 -0.01 25 26 27 AG AG AG Frequencies -- 1471.1873 1497.6017 1613.8420 Red. masses -- 1.2666 1.3062 1.1759 Frc consts -- 1.6152 1.7260 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4451 9.9082 42.4638 Depolar (P) -- 0.2659 0.5649 0.4636 Depolar (U) -- 0.4201 0.7220 0.6335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.11 -0.03 -0.02 -0.02 -0.01 0.01 2 1 -0.18 0.00 0.11 -0.48 0.05 0.23 0.06 -0.02 -0.14 3 1 0.24 0.00 -0.12 -0.41 0.00 0.16 -0.05 0.14 -0.05 4 6 0.02 0.03 0.01 -0.11 0.03 0.02 0.02 0.01 -0.01 5 1 -0.24 0.00 0.12 0.41 0.00 -0.16 0.05 -0.14 0.05 6 1 0.18 0.00 -0.11 0.48 -0.05 -0.23 -0.06 0.02 0.14 7 6 0.02 -0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 8 1 -0.52 -0.09 -0.13 -0.04 0.00 0.00 -0.18 0.02 -0.06 9 6 -0.02 0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 10 1 0.52 0.09 0.13 0.04 0.00 0.00 0.18 -0.02 0.06 11 6 -0.01 -0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 12 1 -0.26 -0.07 -0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 13 1 0.03 0.03 0.01 0.03 0.06 0.03 0.22 0.42 0.05 14 6 0.01 0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 0.26 0.07 0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 16 1 -0.03 -0.03 -0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.05 28 29 30 AU AG AU Frequencies -- 1617.2721 1647.1533 1656.2937 Red. masses -- 1.1807 1.0888 1.0988 Frc consts -- 1.8195 1.7405 1.7761 IR Inten -- 2.7037 0.0000 12.6691 Raman Activ -- 0.0000 22.3784 0.0000 Depolar (P) -- 0.0000 0.7448 0.0000 Depolar (U) -- 0.0000 0.8538 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.03 0.05 2 1 0.08 -0.03 -0.09 0.20 0.05 0.44 -0.17 -0.06 -0.46 3 1 -0.03 0.10 -0.04 0.03 -0.45 0.17 -0.01 0.46 -0.17 4 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.03 0.05 5 1 -0.03 0.10 -0.04 -0.03 0.45 -0.17 -0.01 0.46 -0.17 6 1 0.08 -0.03 -0.09 -0.20 -0.05 -0.44 -0.17 -0.06 -0.46 7 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 9 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 11 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.41 0.01 -0.12 0.10 0.00 0.02 0.07 0.00 0.01 13 1 -0.22 -0.43 -0.05 0.05 0.10 0.01 0.03 0.07 0.01 14 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.01 -0.12 -0.10 0.00 -0.02 0.07 0.00 0.01 16 1 -0.22 -0.43 -0.05 -0.05 -0.10 -0.01 0.03 0.07 0.01 31 32 33 AG AU AG Frequencies -- 1855.8337 1858.3409 3198.9897 Red. masses -- 4.0026 4.0500 1.0573 Frc consts -- 8.1222 8.2405 6.3748 IR Inten -- 0.0000 16.8550 0.0000 Raman Activ -- 55.9348 0.0000 141.4079 Depolar (P) -- 0.1644 0.0000 0.1425 Depolar (U) -- 0.2823 0.0000 0.2495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 2 1 0.10 -0.01 0.02 0.12 -0.02 0.01 -0.04 -0.42 0.03 3 1 -0.11 0.04 0.00 -0.08 0.04 -0.01 0.17 0.23 0.49 4 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 5 1 0.11 -0.04 0.00 -0.08 0.04 -0.01 -0.17 -0.23 -0.49 6 1 -0.10 0.01 -0.02 0.12 -0.02 0.01 0.04 0.42 -0.03 7 6 0.24 0.11 0.07 0.24 0.11 0.07 0.00 0.00 0.00 8 1 -0.24 0.13 -0.08 -0.25 0.13 -0.08 0.00 -0.01 0.00 9 6 -0.24 -0.11 -0.07 0.24 0.11 0.07 0.00 0.00 0.00 10 1 0.24 -0.13 0.08 -0.25 0.13 -0.08 0.00 0.01 0.00 11 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 12 1 -0.33 0.16 -0.10 0.32 -0.16 0.10 0.00 -0.01 0.00 13 1 0.02 -0.34 0.02 -0.02 0.33 -0.02 0.00 0.00 0.00 14 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 15 1 0.33 -0.16 0.10 0.32 -0.16 0.10 0.00 0.01 0.00 16 1 -0.02 0.34 -0.02 -0.02 0.33 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.2572 3228.9421 3253.1949 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4078 6.7739 6.8891 IR Inten -- 48.1629 0.0000 24.1559 Raman Activ -- 0.0000 111.6787 0.0000 Depolar (P) -- 0.0000 0.7457 0.0000 Depolar (U) -- 0.0000 0.8543 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.01 0.06 0.02 -0.02 -0.06 -0.03 2 1 0.05 0.46 -0.04 -0.05 -0.56 0.06 0.05 0.51 -0.06 3 1 -0.16 -0.21 -0.46 -0.13 -0.15 -0.37 0.14 0.17 0.40 4 6 0.01 -0.02 0.04 -0.01 -0.06 -0.02 -0.02 -0.06 -0.03 5 1 -0.16 -0.21 -0.46 0.13 0.15 0.37 0.14 0.17 0.40 6 1 0.05 0.46 -0.04 0.05 0.56 -0.06 0.05 0.51 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3302.9228 3304.1650 3315.8695 Red. masses -- 1.0705 1.0694 1.0847 Frc consts -- 6.8810 6.8789 7.0270 IR Inten -- 0.0000 41.4160 12.1984 Raman Activ -- 49.0018 0.0000 0.0000 Depolar (P) -- 0.6391 0.0000 0.0000 Depolar (U) -- 0.7798 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.01 0.05 -0.01 3 1 0.01 0.01 0.03 0.02 0.02 0.06 0.02 0.02 0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.02 0.02 0.04 6 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.01 0.05 -0.01 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 8 1 -0.01 0.54 -0.02 -0.01 0.50 -0.02 -0.01 0.45 -0.02 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 10 1 0.01 -0.54 0.02 -0.01 0.50 -0.02 -0.01 0.45 -0.02 11 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 12 1 0.00 -0.29 0.01 0.00 0.31 -0.01 0.00 -0.47 0.02 13 1 -0.30 0.16 -0.09 0.31 -0.17 0.09 -0.23 0.12 -0.07 14 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 15 1 0.00 0.29 -0.01 0.00 0.31 -0.01 0.00 -0.47 0.02 16 1 0.30 -0.16 0.09 0.31 -0.17 0.09 -0.23 0.12 -0.07 40 41 42 AG AG AU Frequencies -- 3315.8771 3385.3354 3385.3859 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0188 7.5214 7.5216 IR Inten -- 0.0000 0.0000 45.3177 Raman Activ -- 253.5274 153.6198 0.0000 Depolar (P) -- 0.1523 0.5933 0.0000 Depolar (U) -- 0.2644 0.7447 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.43 -0.02 0.00 -0.12 0.00 0.00 -0.12 0.00 9 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.43 0.02 0.00 0.12 0.00 0.00 -0.12 0.00 11 6 -0.03 -0.03 -0.01 0.04 -0.05 0.01 -0.04 0.05 -0.01 12 1 0.00 0.48 -0.02 0.01 0.43 -0.01 -0.01 -0.43 0.01 13 1 0.24 -0.13 0.07 -0.47 0.24 -0.14 0.47 -0.24 0.14 14 6 0.03 0.03 0.01 -0.04 0.05 -0.01 -0.04 0.05 -0.01 15 1 0.00 -0.48 0.02 -0.01 -0.43 0.01 -0.01 -0.43 0.01 16 1 -0.24 0.13 -0.07 0.47 -0.24 0.14 0.47 -0.24 0.14 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 113.472791323.330361340.24629 X 0.99998 -0.00383 0.00534 Y 0.00385 0.99999 -0.00377 Z -0.00532 0.00379 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76330 0.06545 0.06463 Rotational constants (GHZ): 15.90462 1.36379 1.34657 Zero-point vibrational energy 401680.8 (Joules/Mol) 96.00402 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.80 123.32 166.86 358.06 541.60 (Kelvin) 639.66 727.21 981.58 1071.57 1229.29 1403.10 1478.70 1510.99 1575.60 1600.23 1602.46 1669.31 1690.64 1693.73 1878.20 1981.59 2056.98 2076.76 2114.50 2116.71 2154.71 2321.96 2326.89 2369.88 2383.03 2670.13 2673.73 4602.63 4613.08 4645.72 4680.62 4752.16 4753.95 4770.79 4770.80 4870.74 4870.81 Zero-point correction= 0.152992 (Hartree/Particle) Thermal correction to Energy= 0.159968 Thermal correction to Enthalpy= 0.160912 Thermal correction to Gibbs Free Energy= 0.121610 Sum of electronic and zero-point Energies= -231.539543 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531623 Sum of electronic and thermal Free Energies= -231.570925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.381 23.387 82.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.604 17.425 16.789 Vibration 1 0.598 1.968 4.132 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.166 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.115731D-55 -55.936552 -128.798670 Total V=0 0.272145D+15 14.434801 33.237357 Vib (Bot) 0.246565D-68 -68.608068 -157.975914 Vib (Bot) 1 0.291455D+01 0.464572 1.069716 Vib (Bot) 2 0.240059D+01 0.380318 0.875714 Vib (Bot) 3 0.176375D+01 0.246437 0.567443 Vib (Bot) 4 0.784660D+00 -0.105319 -0.242505 Vib (Bot) 5 0.481511D+00 -0.317394 -0.730827 Vib (Bot) 6 0.387416D+00 -0.411823 -0.948257 Vib (Bot) 7 0.323596D+00 -0.489997 -1.128260 Vib (V=0) 0.579809D+02 1.763285 4.060113 Vib (V=0) 1 0.345713D+01 0.538715 1.240438 Vib (V=0) 2 0.295211D+01 0.470132 1.082519 Vib (V=0) 3 0.233325D+01 0.367962 0.847264 Vib (V=0) 4 0.143042D+01 0.155465 0.357972 Vib (V=0) 5 0.119416D+01 0.077061 0.177440 Vib (V=0) 6 0.113253D+01 0.054049 0.124452 Vib (V=0) 7 0.109558D+01 0.039644 0.091283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160590D+06 5.205719 11.986610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022642 0.000054859 0.000001387 2 1 -0.000024083 0.000019263 -0.000042173 3 1 0.000005770 0.000021763 0.000022142 4 6 0.000022642 -0.000054859 -0.000001387 5 1 -0.000005770 -0.000021763 -0.000022142 6 1 0.000024083 -0.000019263 0.000042173 7 6 0.000105498 0.000007316 0.000041059 8 1 0.000012465 0.000001149 -0.000010376 9 6 -0.000105498 -0.000007316 -0.000041059 10 1 -0.000012465 -0.000001149 0.000010376 11 6 0.000084382 0.000073051 -0.000004543 12 1 -0.000005272 0.000005709 0.000016584 13 1 -0.000014703 -0.000013509 0.000000650 14 6 -0.000084382 -0.000073051 0.000004543 15 1 0.000005272 -0.000005709 -0.000016584 16 1 0.000014703 0.000013509 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105498 RMS 0.000037415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090077 RMS 0.000024379 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00207 0.00215 0.00312 0.02430 0.02439 Eigenvalues --- 0.03691 0.03715 0.04580 0.05118 0.05215 Eigenvalues --- 0.05225 0.05266 0.05356 0.08890 0.09235 Eigenvalues --- 0.12184 0.12767 0.12843 0.13668 0.14034 Eigenvalues --- 0.15068 0.15758 0.16511 0.18822 0.20193 Eigenvalues --- 0.20303 0.24610 0.28982 0.32217 0.33759 Eigenvalues --- 0.36415 0.36689 0.37399 0.37620 0.38872 Eigenvalues --- 0.38891 0.39512 0.39524 0.39952 0.39960 Eigenvalues --- 0.74246 0.74283 Angle between quadratic step and forces= 52.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016779 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.79D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04990 R2 2.05134 0.00003 0.00000 0.00006 0.00006 2.05140 R3 2.93461 -0.00002 0.00000 -0.00004 -0.00004 2.93457 R4 2.85160 -0.00007 0.00000 -0.00022 -0.00022 2.85138 R5 2.05134 0.00003 0.00000 0.00006 0.00006 2.05140 R6 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04990 R7 2.85160 -0.00007 0.00000 -0.00022 -0.00022 2.85138 R8 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R9 2.48703 0.00009 0.00000 0.00013 0.00013 2.48716 R10 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R11 2.48703 0.00009 0.00000 0.00013 0.00013 2.48716 R12 2.03080 0.00001 0.00000 0.00000 0.00000 2.03080 R13 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R14 2.03080 0.00001 0.00000 0.00000 0.00000 2.03080 R15 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A1 1.87975 0.00002 0.00000 0.00024 0.00024 1.87999 A2 1.90961 -0.00001 0.00000 -0.00015 -0.00015 1.90946 A3 1.91966 -0.00003 0.00000 -0.00031 -0.00031 1.91934 A4 1.89084 0.00000 0.00000 0.00007 0.00007 1.89091 A5 1.91934 0.00000 0.00000 0.00010 0.00010 1.91944 A6 1.94331 0.00002 0.00000 0.00006 0.00006 1.94337 A7 1.89084 0.00000 0.00000 0.00007 0.00007 1.89091 A8 1.90961 -0.00001 0.00000 -0.00015 -0.00015 1.90946 A9 1.94331 0.00002 0.00000 0.00006 0.00006 1.94337 A10 1.87975 0.00002 0.00000 0.00024 0.00024 1.87999 A11 1.91934 0.00000 0.00000 0.00010 0.00010 1.91944 A12 1.91966 -0.00003 0.00000 -0.00031 -0.00031 1.91934 A13 2.01591 -0.00001 0.00000 0.00003 0.00003 2.01594 A14 2.17837 0.00000 0.00000 -0.00003 -0.00003 2.17834 A15 2.08877 0.00001 0.00000 0.00000 0.00000 2.08876 A16 2.01591 -0.00001 0.00000 0.00003 0.00003 2.01594 A17 2.17837 0.00000 0.00000 -0.00003 -0.00003 2.17834 A18 2.08877 0.00001 0.00000 0.00000 0.00000 2.08876 A19 2.12617 0.00001 0.00000 0.00005 0.00005 2.12622 A20 2.12716 -0.00002 0.00000 -0.00017 -0.00017 2.12699 A21 2.02985 0.00001 0.00000 0.00013 0.00013 2.02997 A22 2.12617 0.00001 0.00000 0.00005 0.00005 2.12622 A23 2.12716 -0.00002 0.00000 -0.00017 -0.00017 2.12699 A24 2.02985 0.00001 0.00000 0.00013 0.00013 2.02997 D1 1.09681 -0.00002 0.00000 -0.00024 -0.00024 1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01594 -0.00003 0.00000 -0.00045 -0.00045 -1.01639 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09681 0.00002 0.00000 0.00024 0.00024 -1.09657 D6 1.02884 -0.00001 0.00000 -0.00021 -0.00021 1.02863 D7 -1.02884 0.00001 0.00000 0.00021 0.00021 -1.02863 D8 1.01594 0.00003 0.00000 0.00045 0.00045 1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04112 0.00001 0.00000 0.00036 0.00036 3.04148 D11 -0.11842 0.00000 0.00000 0.00020 0.00020 -0.11823 D12 0.97374 0.00000 0.00000 0.00019 0.00019 0.97393 D13 -2.18580 0.00000 0.00000 0.00003 0.00003 -2.18577 D14 -1.12225 -0.00001 0.00000 -0.00001 -0.00001 -1.12225 D15 2.00139 -0.00001 0.00000 -0.00017 -0.00017 2.00123 D16 1.12225 0.00001 0.00000 0.00001 0.00001 1.12225 D17 -2.00139 0.00001 0.00000 0.00017 0.00017 -2.00123 D18 -0.97374 0.00000 0.00000 -0.00019 -0.00019 -0.97393 D19 2.18580 0.00000 0.00000 -0.00003 -0.00003 2.18577 D20 -3.04112 -0.00001 0.00000 -0.00036 -0.00036 -3.04148 D21 0.11842 0.00000 0.00000 -0.00020 -0.00020 0.11823 D22 0.01932 -0.00001 0.00000 -0.00023 -0.00023 0.01909 D23 -3.12601 0.00001 0.00000 0.00011 0.00011 -3.12590 D24 -3.14092 -0.00002 0.00000 -0.00040 -0.00040 -3.14132 D25 -0.00307 0.00000 0.00000 -0.00006 -0.00006 -0.00313 D26 -0.01932 0.00001 0.00000 0.00023 0.00023 -0.01909 D27 3.12601 -0.00001 0.00000 -0.00011 -0.00011 3.12590 D28 3.14092 0.00002 0.00000 0.00040 0.00040 3.14132 D29 0.00307 0.00000 0.00000 0.00006 0.00006 0.00313 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-9.093331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,7) 1.509 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.509 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4128 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9882 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3373 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9704 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3434 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3373 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4128 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3434 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7016 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9704 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9882 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5032 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.8115 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6774 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5032 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.8115 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6774 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8206 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8773 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3018 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8206 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8773 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3018 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8427 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2089 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8427 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.9484 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9484 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2089 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2433 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -6.7851 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.7912 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -125.2372 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.3002 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 114.6714 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.3002 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -114.6714 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.7912 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 125.2372 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2433 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 6.7851 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 1.1068 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.1074 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9616 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1758 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -1.1068 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.1074 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9616 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|XO213|02-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.5429304729,-0.1514709544,0.5340208291|H,-0. 6396153478,-1.2250939677,0.6554377996|H,-0.2127294872,0.2595954824,1.4 828893852|C,0.5429304729,0.1514709544,-0.5340208291|H,0.2127294872,-0. 2595954824,-1.4828893852|H,0.6396153478,1.2250939677,-0.6554377996|C,- 1.8739820514,0.4460085027,0.1487819876|H,-1.9025963589,1.5214207292,0. 0992570303|C,1.8739820514,-0.4460085027,-0.1487819876|H,1.9025963589,- 1.5214207292,-0.0992570303|C,2.9544186455,0.248491449,0.1382545893|H,2 .9646379088,1.3223937918,0.0994229116|H,3.8748621468,-0.226001477,0.42 07358688|C,-2.9544186455,-0.248491449,-0.1382545893|H,-2.9646379088,-1 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 10:40:27 2015.