Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4436. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt 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; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.4112 -6.96024 -0.16643 H 4.47471 -6.87233 -0.24465 H 2.94088 -7.91045 -0.31065 C 2.65991 -5.86811 0.11529 H 3.29709 -5.01559 0.22536 C 1.88483 -6.10223 1.42527 H 2.01288 -5.25876 2.07107 H 2.25793 -6.98111 1.90824 C 0.38848 -6.28537 1.11066 H 0.25066 -7.12099 0.4567 H 0.02932 -5.39692 0.63468 C -0.44075 -6.00219 2.37706 C -1.24646 -6.96432 2.88863 H -0.91731 -5.05252 2.50324 H -1.82261 -6.76756 3.76854 H -1.30645 -7.92074 2.41264 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 110.0527 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.5589 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 125.2289 estimate D2E/DX2 ! ! A18 A(11,9,12) 91.8558 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 108.7122 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 131.01 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 11.01 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -108.99 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 11.01 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -108.99 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 131.01 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.4153 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.377 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -159.29 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.4153 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 59.623 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -39.29 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.5847 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.623 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 80.71 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -120.82 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 99.62 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 13.199 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -126.361 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 128.7405 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -10.8195 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -36.3771 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 143.6227 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 3.411201 -6.960239 -0.166434 2 1 0 4.474711 -6.872326 -0.244650 3 1 0 2.940877 -7.910447 -0.310652 4 6 0 2.659907 -5.868106 0.115290 5 1 0 3.297091 -5.015592 0.225362 6 6 0 1.884831 -6.102227 1.425269 7 1 0 2.012884 -5.258760 2.071074 8 1 0 2.257928 -6.981114 1.908237 9 6 0 0.388476 -6.285373 1.110659 10 1 0 0.250659 -7.120986 0.456703 11 1 0 0.029318 -5.396921 0.634678 12 6 0 -0.440753 -6.002186 2.377065 13 6 0 -1.246457 -6.964322 2.888634 14 1 0 -0.917308 -5.052516 2.503242 15 1 0 -1.822610 -6.767562 3.768539 16 1 0 -1.306449 -7.920737 2.412639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 1.987002 2.248368 2.965533 1.070000 0.000000 6 C 2.366327 3.176344 2.719984 1.540000 2.148263 7 H 3.139548 3.745233 3.683102 2.148263 2.261631 8 H 2.373759 3.092068 2.500709 2.148263 2.788406 9 C 3.350116 4.344962 3.343014 2.514809 3.294865 10 H 3.225394 4.289096 2.906778 2.736923 3.710385 11 H 3.810890 4.765665 3.960889 2.722458 3.315312 12 C 4.714319 5.638468 4.722362 3.840273 4.424328 13 C 5.570210 6.523626 5.353910 4.914550 5.615550 14 H 5.431627 6.319533 5.565193 4.377667 4.790748 15 H 6.550872 7.468127 6.374700 5.852197 6.467987 16 H 5.461721 6.448424 5.045414 5.022259 5.866569 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.155576 3.029772 2.481056 1.070000 0.000000 11 H 2.136685 2.452928 3.016342 1.070000 1.747303 12 C 2.514809 2.581986 2.908776 1.540000 2.327563 13 C 3.562248 3.768375 3.638979 2.509019 2.860103 14 H 3.180552 2.969063 3.762399 2.272510 3.135449 15 H 4.436069 4.457453 4.489668 3.490808 3.923214 16 H 3.803439 4.268578 3.720496 2.691159 2.624857 11 12 13 14 15 11 H 0.000000 12 C 1.903477 0.000000 13 C 3.027320 1.355200 0.000000 14 H 2.122792 1.070000 1.977845 0.000000 15 H 3.889650 2.105120 1.070000 2.315585 0.000000 16 H 3.363787 2.105120 1.070000 2.895916 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718675 0.624445 -0.043306 2 1 0 3.665260 0.487582 -0.523042 3 1 0 2.379945 1.609693 0.200514 4 6 0 1.948803 -0.450071 0.255490 5 1 0 2.445821 -1.343665 -0.059725 6 6 0 0.596615 -0.330927 -0.471830 7 1 0 0.378655 -1.251082 -0.972537 8 1 0 0.645744 0.462136 -1.188445 9 6 0 -0.512581 -0.028864 0.552886 10 1 0 -0.298507 0.885016 1.066594 11 1 0 -0.553391 -0.833015 1.257568 12 6 0 -1.879770 -0.414353 -0.041918 13 6 0 -2.849033 0.523254 -0.176038 14 1 0 -2.336439 -1.344369 0.225334 15 1 0 -3.798963 0.255415 -0.589311 16 1 0 -2.664387 1.531383 0.131342 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8419999 1.4509224 1.4001243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7221899955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4722629. 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) = -231.567450325 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0009 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17564 -11.17031 -11.16610 -11.16003 -11.15832 Alpha occ. eigenvalues -- -11.15668 -1.09806 -1.05163 -0.97012 -0.85890 Alpha occ. eigenvalues -- -0.76227 -0.74789 -0.65709 -0.63866 -0.60394 Alpha occ. eigenvalues -- -0.57598 -0.54113 -0.51675 -0.50611 -0.48682 Alpha occ. eigenvalues -- -0.43806 -0.34711 -0.32197 Alpha virt. eigenvalues -- 0.12433 0.16609 0.27185 0.28466 0.30131 Alpha virt. eigenvalues -- 0.32462 0.33876 0.35152 0.36702 0.37638 Alpha virt. eigenvalues -- 0.40757 0.42162 0.43416 0.46840 0.51801 Alpha virt. eigenvalues -- 0.54439 0.57458 0.87123 0.89872 0.95046 Alpha virt. eigenvalues -- 0.95566 0.99868 1.02129 1.03438 1.04272 Alpha virt. eigenvalues -- 1.06862 1.08248 1.09380 1.10518 1.13384 Alpha virt. eigenvalues -- 1.16800 1.22963 1.25580 1.29602 1.33599 Alpha virt. eigenvalues -- 1.35773 1.35959 1.37354 1.39457 1.40515 Alpha virt. eigenvalues -- 1.42484 1.45513 1.50840 1.63669 1.69361 Alpha virt. eigenvalues -- 1.71687 1.82880 2.05986 2.17822 2.29536 Alpha virt. eigenvalues -- 2.58573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326515 0.384597 0.385898 0.473419 -0.068028 -0.131641 2 H 0.384597 0.474440 -0.024282 -0.053709 -0.005604 0.006661 3 H 0.385898 -0.024282 0.482801 -0.056732 0.004068 -0.006788 4 C 0.473419 -0.053709 -0.056732 5.466738 0.402256 0.239748 5 H -0.068028 -0.005604 0.004068 0.402256 0.518253 -0.056758 6 C -0.131641 0.006661 -0.006788 0.239748 -0.056758 5.569818 7 H 0.004040 -0.000174 0.000021 -0.037133 -0.003527 0.390510 8 H -0.022236 0.000447 0.000850 -0.048456 0.003070 0.404495 9 C 0.009354 -0.000157 0.001577 -0.098059 0.003553 0.191437 10 H 0.000618 0.000000 0.000238 -0.000318 -0.000035 -0.044686 11 H 0.000154 -0.000001 0.000012 -0.001683 0.000232 -0.048316 12 C -0.000305 0.000002 -0.000026 0.006109 -0.000117 -0.088669 13 C 0.000004 0.000000 0.000001 -0.000083 0.000000 0.002004 14 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000353 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000065 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.004040 -0.022236 0.009354 0.000618 0.000154 -0.000305 2 H -0.000174 0.000447 -0.000157 0.000000 -0.000001 0.000002 3 H 0.000021 0.000850 0.001577 0.000238 0.000012 -0.000026 4 C -0.037133 -0.048456 -0.098059 -0.000318 -0.001683 0.006109 5 H -0.003527 0.003070 0.003553 -0.000035 0.000232 -0.000117 6 C 0.390510 0.404495 0.191437 -0.044686 -0.048316 -0.088669 7 H 0.474783 -0.026257 -0.038105 0.002431 -0.000834 0.001510 8 H -0.026257 0.502054 -0.050880 -0.001720 0.003668 0.000546 9 C -0.038105 -0.050880 5.526810 0.398313 0.379192 0.264543 10 H 0.002431 -0.001720 0.398313 0.465389 -0.022647 -0.017538 11 H -0.000834 0.003668 0.379192 -0.022647 0.551159 -0.088381 12 C 0.001510 0.000546 0.264543 -0.017538 -0.088381 5.366921 13 C 0.000283 0.000735 -0.087800 -0.001860 0.004275 0.499448 14 H 0.000259 0.000021 -0.037459 0.001424 -0.003572 0.401474 15 H -0.000001 -0.000007 0.003019 0.000021 -0.000187 -0.053989 16 H 0.000010 0.000053 -0.003374 0.001828 0.000207 -0.053904 13 14 15 16 1 C 0.000004 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000001 0.000000 0.000000 0.000000 4 C -0.000083 0.000000 0.000000 0.000002 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.002004 0.000353 -0.000065 -0.000070 7 H 0.000283 0.000259 -0.000001 0.000010 8 H 0.000735 0.000021 -0.000007 0.000053 9 C -0.087800 -0.037459 0.003019 -0.003374 10 H -0.001860 0.001424 0.000021 0.001828 11 H 0.004275 -0.003572 -0.000187 0.000207 12 C 0.499448 0.401474 -0.053989 -0.053904 13 C 5.266892 -0.066901 0.392649 0.392478 14 H -0.066901 0.474874 -0.002317 0.003743 15 H 0.392649 -0.002317 0.475965 -0.021088 16 H 0.392478 0.003743 -0.021088 0.473819 Mulliken charges: 1 1 C -0.362390 2 H 0.217780 3 H 0.212363 4 C -0.292100 5 H 0.202635 6 C -0.428032 7 H 0.232183 8 H 0.233617 9 C -0.461965 10 H 0.218543 11 H 0.226722 12 C -0.237626 13 C -0.402124 14 H 0.228100 15 H 0.206000 16 H 0.206295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067753 4 C -0.089465 6 C 0.037768 9 C -0.016701 12 C -0.009526 13 C 0.010170 Electronic spatial extent (au): = 880.2679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1063 Y= 0.2766 Z= -0.4899 Tot= 0.5725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3931 YY= -36.7383 ZZ= -41.8542 XY= 1.4404 XZ= -2.8371 YZ= 0.6393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2687 YY= 1.9236 ZZ= -3.1923 XY= 1.4404 XZ= -2.8371 YZ= 0.6393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8644 YYY= 1.3201 ZZZ= -1.1788 XYY= -0.6792 XXY= 0.5187 XXZ= -9.6859 XZZ= 0.0904 YZZ= 0.2863 YYZ= 1.0563 XYZ= 1.1929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.1974 YYYY= -119.0796 ZZZZ= -90.4985 XXXY= 8.0219 XXXZ= -14.0618 YYYX= 1.9731 YYYZ= 3.1613 ZZZX= -6.6617 ZZZY= 0.7129 XXYY= -181.0163 XXZZ= -198.8780 YYZZ= -34.9787 XXYZ= 0.2620 YYXZ= -4.4757 ZZXY= 1.9030 N-N= 2.137221899955D+02 E-N=-9.657267250922D+02 KE= 2.313665838586D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015889747 0.026202998 -0.028541494 2 1 0.002531451 -0.003599843 -0.026592757 3 1 0.005498262 -0.010097963 0.016640414 4 6 0.080333493 -0.038685561 0.055179694 5 1 -0.005342198 0.018840101 -0.011214620 6 6 -0.054843521 0.001591420 -0.032731733 7 1 0.003472877 0.006573665 0.003486826 8 1 -0.000052550 -0.001886022 0.007306846 9 6 -0.005215529 0.060050398 0.037889409 10 1 -0.014215050 -0.013526064 0.010613716 11 1 0.014904806 0.005874561 -0.035919527 12 6 -0.071109066 -0.086162328 -0.012946838 13 6 0.032722451 0.023209626 -0.004743122 14 1 0.032765915 0.022771469 0.013543827 15 1 -0.012714454 -0.001123634 -0.004064687 16 1 0.007152860 -0.010032822 0.012094045 ------------------------------------------------------------------- Cartesian Forces: Max 0.086162328 RMS 0.029666922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082675028 RMS 0.017761383 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 --- 0.00237 0.00237 0.00237 0.01872 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.03250 0.03685 Eigenvalues --- 0.04356 0.05410 0.06081 0.08669 0.08719 Eigenvalues --- 0.11639 0.12376 0.12861 0.14112 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21830 0.21983 Eigenvalues --- 0.22515 0.23467 0.28519 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 --- 0.53930 0.53930 RFO step: Lambda=-1.00719350D-01 EMin= 2.36824009D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.10496497 RMS(Int)= 0.00689321 Iteration 2 RMS(Cart)= 0.00912459 RMS(Int)= 0.00302295 Iteration 3 RMS(Cart)= 0.00008229 RMS(Int)= 0.00302227 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00302227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00416 0.00000 0.00630 0.00630 2.02830 R2 2.02201 0.00431 0.00000 0.00651 0.00651 2.02852 R3 2.56096 -0.00643 0.00000 -0.00719 -0.00719 2.55377 R4 2.02201 0.01068 0.00000 0.01614 0.01614 2.03815 R5 2.91018 0.02802 0.00000 0.05192 0.05192 2.96210 R6 2.02201 0.00770 0.00000 0.01164 0.01164 2.03365 R7 2.02201 0.00483 0.00000 0.00730 0.00730 2.02931 R8 2.91018 0.01177 0.00000 0.02182 0.02182 2.93199 R9 2.02201 0.00591 0.00000 0.00893 0.00893 2.03094 R10 2.02201 0.01585 0.00000 0.02397 0.02397 2.04597 R11 2.91018 -0.00023 0.00000 -0.00042 -0.00042 2.90976 R12 2.56096 -0.02346 0.00000 -0.02622 -0.02622 2.53474 R13 2.02201 0.00721 0.00000 0.01091 0.01091 2.03291 R14 2.02201 0.00330 0.00000 0.00498 0.00498 2.02699 R15 2.02201 0.00319 0.00000 0.00482 0.00482 2.02682 A1 2.09440 -0.01037 0.00000 -0.02844 -0.02858 2.06582 A2 2.09440 0.00773 0.00000 0.02119 0.02106 2.11545 A3 2.09440 0.00264 0.00000 0.00725 0.00711 2.10150 A4 1.91063 -0.01690 0.00000 0.00727 -0.00806 1.90257 A5 1.91063 0.08268 0.00000 0.19387 0.18372 2.09436 A6 1.91063 0.00139 0.00000 0.05228 0.04103 1.95166 A7 1.91063 -0.01003 0.00000 -0.02491 -0.02490 1.88573 A8 1.91063 -0.00465 0.00000 -0.00389 -0.00411 1.90652 A9 1.91063 0.02592 0.00000 0.06088 0.06084 1.97147 A10 1.91063 0.00201 0.00000 -0.00557 -0.00590 1.90473 A11 1.91063 -0.00572 0.00000 -0.01205 -0.01187 1.89876 A12 1.91063 -0.00753 0.00000 -0.01446 -0.01485 1.89579 A13 1.92078 0.00807 0.00000 0.01358 0.01231 1.93309 A14 1.89471 -0.01489 0.00000 -0.03726 -0.04041 1.85430 A15 1.91063 0.01389 0.00000 0.03289 0.03175 1.94238 A16 1.91063 -0.00384 0.00000 -0.01580 -0.01326 1.89737 A17 2.18566 -0.03016 0.00000 -0.09832 -0.09728 2.08838 A18 1.60319 0.02794 0.00000 0.11818 0.11949 1.72268 A19 2.09440 0.01485 0.00000 0.04245 0.04062 2.13502 A20 2.09440 -0.02027 0.00000 -0.04551 -0.04889 2.04551 A21 1.89739 0.01713 0.00000 0.07097 0.07007 1.96746 A22 2.09440 0.00351 0.00000 0.00962 0.00956 2.10396 A23 2.09440 0.00507 0.00000 0.01390 0.01384 2.10824 A24 2.09440 -0.00857 0.00000 -0.02352 -0.02357 2.07082 D1 0.00000 -0.00097 0.00000 -0.02954 -0.02926 -0.02926 D2 -2.09440 -0.04295 0.00000 -0.21675 -0.21702 -2.31142 D3 -3.14159 0.00463 0.00000 0.00187 0.00214 -3.13945 D4 1.04720 -0.03735 0.00000 -0.18534 -0.18562 0.86158 D5 2.28656 0.01178 0.00000 0.06558 0.06899 2.35554 D6 0.19216 0.01831 0.00000 0.09004 0.09332 0.28548 D7 -1.90223 0.01450 0.00000 0.07285 0.07583 -1.82641 D8 0.19216 -0.01901 0.00000 -0.09406 -0.09710 0.09506 D9 -1.90223 -0.01247 0.00000 -0.06960 -0.07277 -1.97500 D10 2.28656 -0.01628 0.00000 -0.08679 -0.09026 2.19630 D11 1.03699 0.00539 0.00000 0.02386 0.02422 1.06121 D12 -1.05378 0.01439 0.00000 0.05788 0.05743 -0.99634 D13 -2.78013 -0.01662 0.00000 -0.07359 -0.07358 -2.85371 D14 3.13139 0.00547 0.00000 0.02325 0.02360 -3.12820 D15 1.04062 0.01447 0.00000 0.05727 0.05682 1.09743 D16 -0.68574 -0.01653 0.00000 -0.07420 -0.07420 -0.75994 D17 -1.05740 -0.00018 0.00000 0.00020 0.00064 -1.05676 D18 3.13501 0.00882 0.00000 0.03422 0.03386 -3.11432 D19 1.40866 -0.02218 0.00000 -0.09725 -0.09715 1.31150 D20 -2.10871 0.01199 0.00000 0.08255 0.08227 -2.02644 D21 1.73870 -0.01286 0.00000 -0.05082 -0.04869 1.69000 D22 0.23037 0.00866 0.00000 0.03368 0.03426 0.26463 D23 -2.20542 -0.01619 0.00000 -0.09970 -0.09670 -2.30212 D24 2.24694 0.01479 0.00000 0.07106 0.06715 2.31409 D25 -0.18884 -0.01007 0.00000 -0.06231 -0.06382 -0.25265 D26 -3.14159 0.00580 0.00000 0.01749 0.01509 -3.12650 D27 0.00000 0.00934 0.00000 0.03734 0.03493 0.03493 D28 -0.63490 0.01438 0.00000 0.09570 0.09810 -0.53680 D29 2.50669 0.01792 0.00000 0.11555 0.11795 2.62464 Item Value Threshold Converged? Maximum Force 0.082675 0.000450 NO RMS Force 0.017761 0.000300 NO Maximum Displacement 0.489318 0.001800 NO RMS Displacement 0.104001 0.001200 NO Predicted change in Energy=-6.119546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.504189 -6.962604 -0.246485 2 1 0 4.537526 -6.827867 -0.503586 3 1 0 3.069305 -7.935513 -0.375363 4 6 0 2.752147 -5.930250 0.195047 5 1 0 3.368165 -5.046919 0.254196 6 6 0 1.856186 -6.102205 1.469669 7 1 0 1.988901 -5.233006 2.090156 8 1 0 2.174696 -6.973152 2.011133 9 6 0 0.348712 -6.251275 1.134121 10 1 0 0.178223 -7.119921 0.524676 11 1 0 0.076108 -5.370185 0.567048 12 6 0 -0.527340 -6.008705 2.376944 13 6 0 -1.297444 -6.968793 2.910166 14 1 0 -0.944860 -5.024905 2.499830 15 1 0 -1.907313 -6.764511 3.768583 16 1 0 -1.302895 -7.959602 2.499521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073332 0.000000 3 H 1.073446 1.843637 0.000000 4 C 1.351396 2.116928 2.108800 0.000000 5 H 1.984699 2.261286 2.971471 1.078541 0.000000 6 C 2.530096 3.407332 2.869986 1.567474 2.208412 7 H 3.278338 3.970714 3.814394 2.158734 2.303854 8 H 2.620020 3.453678 2.724303 2.172386 2.867328 9 C 3.516973 4.534392 3.537913 2.600272 3.367764 10 H 3.417820 4.488446 3.135860 2.854655 3.813952 11 H 3.866442 4.814078 4.053181 2.759211 3.322652 12 C 4.903625 5.883992 4.921752 3.939780 4.539389 13 C 5.746318 6.761689 5.549572 4.984940 5.702252 14 H 5.575927 6.505977 5.731657 4.449667 4.862668 15 H 6.741244 7.732490 6.581054 5.930997 6.567473 16 H 5.625177 6.664083 5.232750 5.086475 5.945082 6 7 8 9 10 6 C 0.000000 7 H 1.076162 0.000000 8 H 1.073863 1.751820 0.000000 9 C 1.551545 2.154320 2.150460 0.000000 10 H 2.178145 3.047906 2.493392 1.074726 0.000000 11 H 2.125853 2.448970 3.009810 1.082683 1.753225 12 C 2.552075 2.648665 2.892227 1.539779 2.272338 13 C 3.573708 3.805974 3.586647 2.525668 2.809092 14 H 3.172958 2.969527 3.710273 2.245545 3.090573 15 H 4.459549 4.510334 4.449153 3.506202 3.872817 16 H 3.806614 4.293929 3.647636 2.740530 2.607448 11 12 13 14 15 11 H 0.000000 12 C 2.011859 0.000000 13 C 3.151570 1.341326 0.000000 14 H 2.212970 1.075772 2.017769 0.000000 15 H 4.015959 2.100530 1.072638 2.358448 0.000000 16 H 3.513001 2.102977 1.072549 2.956457 1.845016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850627 0.610648 -0.016159 2 1 0 3.867383 0.436333 -0.312575 3 1 0 2.538255 1.621659 0.164307 4 6 0 1.987989 -0.414083 0.162878 5 1 0 2.490446 -1.340444 -0.066559 6 6 0 0.556949 -0.354174 -0.473918 7 1 0 0.354060 -1.308382 -0.928283 8 1 0 0.538169 0.407246 -1.230931 9 6 0 -0.554985 -0.048343 0.564042 10 1 0 -0.390072 0.906600 1.028719 11 1 0 -0.483594 -0.819647 1.320478 12 6 0 -1.948730 -0.394880 0.008789 13 6 0 -2.892500 0.536693 -0.192765 14 1 0 -2.360159 -1.352408 0.275534 15 1 0 -3.858906 0.261413 -0.568040 16 1 0 -2.691688 1.572465 0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0012440 1.3736844 1.3273880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7241069433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007491 -0.000800 0.002821 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722322. 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) = -231.622665335 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033003282 0.017154527 -0.008026211 2 1 -0.004630147 0.001280209 -0.017956171 3 1 0.007177028 -0.007148036 0.011658845 4 6 0.068279669 -0.028742425 0.049217678 5 1 -0.012976652 0.013274383 -0.005370675 6 6 -0.027175292 -0.002640942 -0.036120205 7 1 0.002427604 0.002887885 0.001376426 8 1 0.003648333 -0.001994527 0.002731415 9 6 -0.000979020 0.047431598 0.018598943 10 1 -0.007878653 -0.008173163 0.008053125 11 1 0.006471927 -0.003361139 -0.017701823 12 6 -0.050763813 -0.050136429 -0.023327640 13 6 0.024868982 0.014893461 -0.002362732 14 1 0.027248072 0.011696802 0.014711536 15 1 -0.008948032 -0.000881686 -0.005030731 16 1 0.006233277 -0.005540519 0.009548220 ------------------------------------------------------------------- Cartesian Forces: Max 0.068279669 RMS 0.022082787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027369760 RMS 0.009840017 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= -5.52D-02 DEPred=-6.12D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 5.0454D-01 1.6162D+00 Trust test= 9.02D-01 RLast= 5.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01701 0.02617 Eigenvalues --- 0.02676 0.02682 0.02684 0.03034 0.03578 Eigenvalues --- 0.04012 0.05385 0.05978 0.09091 0.09203 Eigenvalues --- 0.12379 0.12821 0.13894 0.14376 0.15887 Eigenvalues --- 0.16000 0.16000 0.16132 0.21985 0.22123 Eigenvalues --- 0.22413 0.23594 0.28435 0.28519 0.34599 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37747 Eigenvalues --- 0.53304 0.55591 RFO step: Lambda=-5.43834933D-02 EMin= 2.36778130D-03 Quartic linear search produced a step of 1.46577. Iteration 1 RMS(Cart)= 0.12337348 RMS(Int)= 0.05520753 Iteration 2 RMS(Cart)= 0.05986299 RMS(Int)= 0.01477777 Iteration 3 RMS(Cart)= 0.00610691 RMS(Int)= 0.01380942 Iteration 4 RMS(Cart)= 0.00007945 RMS(Int)= 0.01380928 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.01380928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02830 0.00000 0.00923 -0.01193 -0.00270 2.02561 R2 2.02852 0.00217 0.00955 -0.00144 0.00810 2.03662 R3 2.55377 -0.02089 -0.01054 -0.06202 -0.07256 2.48121 R4 2.03815 0.00317 0.02366 -0.01471 0.00895 2.04709 R5 2.96210 -0.01026 0.07610 -0.16449 -0.08838 2.87371 R6 2.03365 0.00343 0.01707 -0.00487 0.01219 2.04585 R7 2.02931 0.00408 0.01070 0.00664 0.01735 2.04665 R8 2.93199 0.00253 0.03198 -0.02587 0.00611 2.93810 R9 2.03094 0.00329 0.01309 -0.00041 0.01268 2.04362 R10 2.04597 0.00491 0.03513 -0.02081 0.01432 2.06029 R11 2.90976 -0.00916 -0.00061 -0.05708 -0.05769 2.85207 R12 2.53474 -0.01793 -0.03843 -0.01565 -0.05408 2.48066 R13 2.03291 0.00180 0.01599 -0.01164 0.00435 2.03726 R14 2.02699 0.00089 0.00731 -0.00497 0.00234 2.02933 R15 2.02682 0.00143 0.00706 -0.00195 0.00511 2.03194 A1 2.06582 -0.00542 -0.04189 0.00225 -0.04031 2.02550 A2 2.11545 0.00006 0.03086 -0.04123 -0.01104 2.10441 A3 2.10150 0.00528 0.01042 0.03858 0.04833 2.14984 A4 1.90257 0.00067 -0.01181 0.18910 0.12296 2.02553 A5 2.09436 0.02569 0.26930 -0.10827 0.10895 2.20331 A6 1.95166 -0.00147 0.06014 0.02245 0.02637 1.97803 A7 1.88573 -0.00326 -0.03650 0.01519 -0.02159 1.86415 A8 1.90652 -0.00393 -0.00603 -0.02930 -0.03641 1.87011 A9 1.97147 0.00793 0.08917 -0.05249 0.03659 2.00806 A10 1.90473 0.00016 -0.00865 0.00050 -0.00930 1.89543 A11 1.89876 -0.00147 -0.01740 0.01741 0.00050 1.89926 A12 1.89579 0.00040 -0.02176 0.04964 0.02757 1.92336 A13 1.93309 0.00505 0.01805 -0.01160 -0.00441 1.92868 A14 1.85430 -0.00451 -0.05924 0.07388 0.00354 1.85784 A15 1.94238 0.00321 0.04653 -0.03813 -0.00151 1.94087 A16 1.89737 -0.00236 -0.01944 -0.00258 -0.01071 1.88666 A17 2.08838 -0.01570 -0.14259 -0.02578 -0.16620 1.92218 A18 1.72268 0.01586 0.17515 0.02558 0.20325 1.92592 A19 2.13502 0.00528 0.05955 -0.00284 0.03401 2.16903 A20 2.04551 -0.01067 -0.07166 0.03030 -0.06701 1.97850 A21 1.96746 0.01284 0.10271 0.06755 0.15108 2.11854 A22 2.10396 0.00248 0.01402 0.00579 0.01956 2.12351 A23 2.10824 0.00282 0.02029 0.00071 0.02075 2.12899 A24 2.07082 -0.00533 -0.03455 -0.00664 -0.04145 2.02938 D1 -0.02926 -0.00439 -0.04289 -0.07642 -0.11229 -0.14155 D2 -2.31142 -0.02737 -0.31810 -0.20718 -0.53225 -2.84366 D3 -3.13945 -0.00114 0.00314 -0.06130 -0.05119 3.09254 D4 0.86158 -0.02412 -0.27207 -0.19205 -0.47115 0.39043 D5 2.35554 0.01040 0.10112 0.09011 0.19374 2.54928 D6 0.28548 0.01429 0.13679 0.09721 0.23527 0.52075 D7 -1.82641 0.01130 0.11115 0.08944 0.20218 -1.62422 D8 0.09506 -0.01460 -0.14233 -0.11462 -0.25803 -0.16297 D9 -1.97500 -0.01071 -0.10666 -0.10751 -0.21649 -2.19149 D10 2.19630 -0.01371 -0.13230 -0.11529 -0.24958 1.94672 D11 1.06121 0.00364 0.03550 0.02226 0.05878 1.11999 D12 -0.99634 0.00641 0.08419 -0.01158 0.07182 -0.92453 D13 -2.85371 -0.01099 -0.10785 -0.06144 -0.16913 -3.02284 D14 -3.12820 0.00358 0.03459 0.01989 0.05539 -3.07280 D15 1.09743 0.00635 0.08328 -0.01396 0.06843 1.16586 D16 -0.75994 -0.01104 -0.10875 -0.06382 -0.17251 -0.93245 D17 -1.05676 0.00315 0.00094 0.05883 0.06050 -0.99626 D18 -3.11432 0.00593 0.04963 0.02498 0.07353 -3.04078 D19 1.31150 -0.01147 -0.14241 -0.02488 -0.16741 1.14409 D20 -2.02644 0.01122 0.12059 0.14524 0.25623 -1.77021 D21 1.69000 -0.00702 -0.07137 -0.06109 -0.12253 1.56747 D22 0.26463 0.00652 0.05022 0.05924 0.10926 0.37389 D23 -2.30212 -0.01172 -0.14174 -0.14708 -0.26950 -2.57162 D24 2.31409 0.00767 0.09842 0.06241 0.14134 2.45543 D25 -0.25265 -0.01057 -0.09354 -0.14392 -0.23742 -0.49008 D26 -3.12650 0.00303 0.02212 -0.00119 0.00550 -3.12101 D27 0.03493 0.00503 0.05121 0.00686 0.04262 0.07755 D28 -0.53680 0.01367 0.14380 0.18707 0.34631 -0.19049 D29 2.62464 0.01567 0.17289 0.19512 0.38343 3.00807 Item Value Threshold Converged? Maximum Force 0.027370 0.000450 NO RMS Force 0.009840 0.000300 NO Maximum Displacement 0.525419 0.001800 NO RMS Displacement 0.165648 0.001200 NO Predicted change in Energy=-5.821432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.424009 -7.016557 -0.183558 2 1 0 4.301727 -6.871971 -0.781626 3 1 0 3.033644 -8.020576 -0.150821 4 6 0 2.824527 -5.993816 0.380885 5 1 0 3.342270 -5.044405 0.317285 6 6 0 1.821211 -6.057471 1.521869 7 1 0 1.975899 -5.171525 2.124551 8 1 0 2.069155 -6.927732 2.116974 9 6 0 0.330080 -6.112865 1.085069 10 1 0 0.129067 -7.024065 0.538432 11 1 0 0.174885 -5.271364 0.409450 12 6 0 -0.591715 -6.007081 2.275421 13 6 0 -1.203789 -7.027661 2.829485 14 1 0 -0.859110 -4.991759 2.520098 15 1 0 -1.866315 -6.901784 3.665203 16 1 0 -1.031239 -8.038782 2.506939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071904 0.000000 3 H 1.077735 1.823525 0.000000 4 C 1.313001 2.074779 2.105753 0.000000 5 H 2.036396 2.338410 3.028526 1.083275 0.000000 6 C 2.529286 3.481732 2.849853 1.520703 2.188822 7 H 3.290673 4.092292 3.796476 2.106349 2.269215 8 H 2.671323 3.659148 2.695819 2.111111 2.899417 9 C 3.463880 4.453624 3.532144 2.594670 3.287002 10 H 3.373125 4.379130 3.147169 2.889937 3.780560 11 H 3.735527 4.583822 4.005567 2.746517 3.176843 12 C 4.815772 5.834325 4.804585 3.906425 4.498586 13 C 5.522234 6.585975 5.274840 4.826159 5.559776 14 H 5.454783 6.408651 5.609016 4.376017 4.744127 15 H 6.543215 7.603941 6.310573 5.797858 6.464346 16 H 5.304050 6.373117 4.856674 4.854783 5.734845 6 7 8 9 10 6 C 0.000000 7 H 1.082615 0.000000 8 H 1.083042 1.758698 0.000000 9 C 1.554778 2.162259 2.180187 0.000000 10 H 2.182843 3.059161 2.503002 1.081436 0.000000 11 H 2.136780 2.489014 3.040962 1.090261 1.758037 12 C 2.528358 2.704360 2.820095 1.509250 2.137970 13 C 3.435369 3.748679 3.351093 2.496517 2.650556 14 H 3.052265 2.868109 3.533445 2.174939 3.005621 15 H 4.347942 4.486649 4.229139 3.479029 3.711227 16 H 3.610046 4.172561 3.316466 2.753918 2.500196 11 12 13 14 15 11 H 0.000000 12 C 2.147278 0.000000 13 C 3.292703 1.312710 0.000000 14 H 2.366888 1.078074 2.087923 0.000000 15 H 4.174290 2.087246 1.073876 2.444162 0.000000 16 H 3.675975 2.091552 1.075255 3.051909 1.825292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757120 0.655729 0.057763 2 1 0 3.817602 0.523064 0.139969 3 1 0 2.399611 1.669585 0.133891 4 6 0 1.958750 -0.383136 -0.027899 5 1 0 2.441412 -1.345589 -0.147086 6 6 0 0.514753 -0.370341 -0.504604 7 1 0 0.346033 -1.308784 -1.017354 8 1 0 0.422175 0.436393 -1.221256 9 6 0 -0.548260 -0.214691 0.619278 10 1 0 -0.448022 0.746284 1.105059 11 1 0 -0.335029 -0.990170 1.355372 12 6 0 -1.946323 -0.378194 0.074739 13 6 0 -2.759627 0.618798 -0.185551 14 1 0 -2.296270 -1.397697 0.094572 15 1 0 -3.754166 0.453286 -0.555293 16 1 0 -2.451825 1.644637 -0.090230 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7778017 1.4531510 1.3949288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2952200370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999205 -0.039856 -0.000918 0.000840 Ang= -4.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722565. 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) = -231.678249241 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009902019 -0.007042679 -0.015344887 2 1 -0.000845357 -0.000748394 -0.004173210 3 1 0.003260662 0.000711138 0.006036822 4 6 0.026252354 0.009911227 0.026404620 5 1 -0.008778817 0.000510401 -0.008320634 6 6 -0.004564051 -0.005798581 -0.010162709 7 1 -0.002013685 -0.001234472 0.003426173 8 1 -0.005085152 0.001134486 0.003407708 9 6 0.009269915 0.004525706 -0.001211931 10 1 0.002745385 -0.001416679 -0.001140717 11 1 -0.004032309 -0.003915970 0.001830579 12 6 -0.012825469 0.008036732 -0.020416887 13 6 0.003244924 -0.002112573 0.009972587 14 1 0.004715149 -0.002661267 0.011263935 15 1 -0.001951353 -0.000318919 -0.001685212 16 1 0.000509821 0.000419844 0.000113766 ------------------------------------------------------------------- Cartesian Forces: Max 0.026404620 RMS 0.008381302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011524309 RMS 0.003785188 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.56D-02 DEPred=-5.82D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 8.4853D-01 3.8047D+00 Trust test= 9.55D-01 RLast= 1.27D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01425 0.01799 Eigenvalues --- 0.02620 0.02689 0.02699 0.03021 0.03761 Eigenvalues --- 0.04314 0.05236 0.05451 0.08926 0.09782 Eigenvalues --- 0.12506 0.13049 0.15440 0.15579 0.15967 Eigenvalues --- 0.16000 0.16011 0.16233 0.21973 0.22053 Eigenvalues --- 0.22149 0.23593 0.28454 0.28519 0.34055 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37633 Eigenvalues --- 0.53395 0.56106 RFO step: Lambda=-1.53722384D-02 EMin= 2.36657108D-03 Quartic linear search produced a step of 0.27163. Iteration 1 RMS(Cart)= 0.09730412 RMS(Int)= 0.02097342 Iteration 2 RMS(Cart)= 0.02567630 RMS(Int)= 0.00637807 Iteration 3 RMS(Cart)= 0.00096854 RMS(Int)= 0.00631500 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00631500 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00631500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02561 0.00154 -0.00073 0.00351 0.00278 2.02839 R2 2.03662 -0.00166 0.00220 -0.00798 -0.00578 2.03085 R3 2.48121 0.00789 -0.01971 0.02853 0.00882 2.49003 R4 2.04709 -0.00326 0.00243 -0.01561 -0.01318 2.03391 R5 2.87371 0.00328 -0.02401 0.01184 -0.01217 2.86154 R6 2.04585 0.00061 0.00331 -0.00277 0.00055 2.04639 R7 2.04665 -0.00020 0.00471 -0.00486 -0.00014 2.04651 R8 2.93810 -0.00134 0.00166 -0.01191 -0.01025 2.92786 R9 2.04362 0.00126 0.00344 -0.00008 0.00336 2.04698 R10 2.06029 -0.00358 0.00389 -0.01939 -0.01550 2.04480 R11 2.85207 0.00349 -0.01567 0.02210 0.00643 2.85850 R12 2.48066 0.00427 -0.01469 0.02325 0.00856 2.48922 R13 2.03726 -0.00112 0.00118 -0.00694 -0.00576 2.03151 R14 2.02933 -0.00014 0.00064 -0.00207 -0.00143 2.02790 R15 2.03194 -0.00035 0.00139 -0.00303 -0.00164 2.03030 A1 2.02550 -0.00028 -0.01095 0.01284 0.00108 2.02658 A2 2.10441 0.00257 -0.00300 0.01567 0.01186 2.11627 A3 2.14984 -0.00211 0.01313 -0.02199 -0.00967 2.14017 A4 2.02553 0.00247 0.03340 0.06543 0.07223 2.09776 A5 2.20331 -0.00377 0.02960 -0.04991 -0.04713 2.15618 A6 1.97803 0.00507 0.00716 0.06934 0.04945 2.02748 A7 1.86415 0.00451 -0.00586 0.04937 0.04288 1.90702 A8 1.87011 0.00633 -0.00989 0.06066 0.04984 1.91995 A9 2.00806 -0.00748 0.00994 -0.05501 -0.04469 1.96337 A10 1.89543 -0.00187 -0.00253 -0.01671 -0.02082 1.87462 A11 1.89926 0.00039 0.00014 -0.00756 -0.00687 1.89239 A12 1.92336 -0.00152 0.00749 -0.02723 -0.01916 1.90420 A13 1.92868 -0.00304 -0.00120 -0.02769 -0.03112 1.89756 A14 1.85784 0.00398 0.00096 0.04715 0.04646 1.90430 A15 1.94087 0.00022 -0.00041 -0.00579 -0.00834 1.93253 A16 1.88666 -0.00058 -0.00291 -0.00208 -0.00257 1.88410 A17 1.92218 0.00191 -0.04514 0.06583 0.02040 1.94258 A18 1.92592 -0.00252 0.05521 -0.07963 -0.02410 1.90182 A19 2.16903 0.00024 0.00924 -0.00337 -0.00625 2.16278 A20 1.97850 0.00633 -0.01820 0.08164 0.05133 2.02983 A21 2.11854 -0.00553 0.04104 -0.05704 -0.02814 2.09040 A22 2.12351 0.00112 0.00531 0.00318 0.00804 2.13155 A23 2.12899 -0.00092 0.00564 -0.01220 -0.00701 2.12198 A24 2.02938 -0.00012 -0.01126 0.01198 0.00028 2.02965 D1 -0.14155 0.00257 -0.03050 0.13213 0.10508 -0.03647 D2 -2.84366 -0.00915 -0.14458 -0.11999 -0.26801 -3.11167 D3 3.09254 0.00019 -0.01391 0.04376 0.03329 3.12583 D4 0.39043 -0.01152 -0.12798 -0.20837 -0.33980 0.05063 D5 2.54928 0.00628 0.05263 0.10523 0.15689 2.70617 D6 0.52075 0.00313 0.06391 0.07056 0.13154 0.65230 D7 -1.62422 0.00532 0.05492 0.09668 0.14983 -1.47439 D8 -0.16297 -0.00468 -0.07009 -0.14124 -0.20852 -0.37149 D9 -2.19149 -0.00783 -0.05881 -0.17592 -0.23387 -2.42536 D10 1.94672 -0.00564 -0.06779 -0.14979 -0.21558 1.73113 D11 1.11999 -0.00016 0.01597 -0.02662 -0.01063 1.10936 D12 -0.92453 -0.00015 0.01951 -0.03661 -0.01695 -0.94147 D13 -3.02284 0.00031 -0.04594 0.03403 -0.01171 -3.03455 D14 -3.07280 0.00099 0.01505 -0.00499 0.01001 -3.06279 D15 1.16586 0.00100 0.01859 -0.01498 0.00370 1.16956 D16 -0.93245 0.00145 -0.04686 0.05566 0.00894 -0.92351 D17 -0.99626 -0.00196 0.01643 -0.04613 -0.02999 -1.02625 D18 -3.04078 -0.00195 0.01997 -0.05612 -0.03630 -3.07708 D19 1.14409 -0.00150 -0.04547 0.01453 -0.03106 1.11303 D20 -1.77021 0.00391 0.06960 0.01510 0.08411 -1.68610 D21 1.56747 -0.00146 -0.03328 -0.09950 -0.13250 1.43497 D22 0.37389 0.00152 0.02968 0.02184 0.05286 0.42675 D23 -2.57162 -0.00385 -0.07321 -0.09276 -0.16375 -2.73537 D24 2.45543 0.00043 0.03839 0.01077 0.04710 2.50253 D25 -0.49008 -0.00494 -0.06449 -0.10383 -0.16951 -0.65959 D26 -3.12101 -0.00137 0.00149 -0.05981 -0.05885 3.10333 D27 0.07755 -0.00319 0.01158 -0.12476 -0.11371 -0.03616 D28 -0.19049 0.00573 0.09407 0.07882 0.17342 -0.01707 D29 3.00807 0.00391 0.10415 0.01387 0.11856 3.12663 Item Value Threshold Converged? Maximum Force 0.011524 0.000450 NO RMS Force 0.003785 0.000300 NO Maximum Displacement 0.431076 0.001800 NO RMS Displacement 0.114454 0.001200 NO Predicted change in Energy=-1.339820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330377 -7.035082 -0.157000 2 1 0 4.073611 -6.950426 -0.926787 3 1 0 2.978448 -8.028431 0.053561 4 6 0 2.869696 -5.970765 0.468502 5 1 0 3.260669 -4.995158 0.236665 6 6 0 1.850271 -6.033232 1.586477 7 1 0 1.953225 -5.156197 2.213287 8 1 0 2.035639 -6.899866 2.208892 9 6 0 0.394633 -6.089922 1.058832 10 1 0 0.263930 -7.006757 0.496975 11 1 0 0.229489 -5.259478 0.385081 12 6 0 -0.592758 -6.000018 2.201243 13 6 0 -1.159230 -7.045931 2.767190 14 1 0 -0.812370 -5.012305 2.564396 15 1 0 -1.830190 -6.951051 3.599290 16 1 0 -0.971134 -8.044795 2.419050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.074678 1.822789 0.000000 4 C 1.317669 2.087098 2.101902 0.000000 5 H 2.078731 2.416106 3.051872 1.076298 0.000000 6 C 2.496824 3.478646 2.757432 1.514264 2.211066 7 H 3.323405 4.192298 3.737008 2.132537 2.375369 8 H 2.700384 3.740103 2.609214 2.141923 3.003046 9 C 3.315142 4.268258 3.382970 2.547278 3.176260 10 H 3.135536 4.067424 2.934117 2.804301 3.618665 11 H 3.614157 4.399724 3.915837 2.735613 3.046299 12 C 4.692937 5.697618 4.634707 3.871929 4.440519 13 C 5.357945 6.406029 5.044746 4.761532 5.490422 14 H 5.353502 6.310110 5.456337 4.343849 4.691297 15 H 6.383434 7.439102 6.070909 5.731642 6.406997 16 H 5.114543 6.151563 4.603803 4.781026 5.654312 6 7 8 9 10 6 C 0.000000 7 H 1.082904 0.000000 8 H 1.082966 1.745620 0.000000 9 C 1.549356 2.152630 2.161375 0.000000 10 H 2.156674 3.037106 2.465975 1.083214 0.000000 11 H 2.160782 2.514810 3.046200 1.082059 1.751197 12 C 2.519411 2.682202 2.778174 1.512655 2.156842 13 C 3.387733 3.683107 3.246570 2.499386 2.679701 14 H 3.014677 2.791505 3.435174 2.210167 3.067652 15 H 4.294136 4.410978 4.108584 3.485012 3.743368 16 H 3.563690 4.115605 3.224238 2.745367 2.509438 11 12 13 14 15 11 H 0.000000 12 C 2.126719 0.000000 13 C 3.285484 1.317240 0.000000 14 H 2.428164 1.075028 2.072938 0.000000 15 H 4.175505 2.095289 1.073117 2.421920 0.000000 16 H 3.651920 2.090866 1.074388 3.040120 1.824067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.651989 0.695796 0.074098 2 1 0 3.682111 0.658929 0.373470 3 1 0 2.233658 1.676348 -0.061735 4 6 0 1.948206 -0.405876 -0.091010 5 1 0 2.410835 -1.368638 0.041208 6 6 0 0.504501 -0.415837 -0.547751 7 1 0 0.285740 -1.365430 -1.020083 8 1 0 0.344681 0.358537 -1.287762 9 6 0 -0.489093 -0.210947 0.623273 10 1 0 -0.327299 0.772054 1.048578 11 1 0 -0.286287 -0.944575 1.392371 12 6 0 -1.916121 -0.376730 0.149740 13 6 0 -2.698982 0.626584 -0.190273 14 1 0 -2.280280 -1.385713 0.078838 15 1 0 -3.696454 0.473836 -0.555374 16 1 0 -2.369706 1.646711 -0.117967 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0480775 1.5206572 1.4550269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6867123416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014058 -0.002242 -0.001802 Ang= 1.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722835. 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) = -231.689596085 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061314 0.004270356 -0.004089322 2 1 -0.000220301 -0.000761204 -0.000845710 3 1 0.000400409 0.000299073 0.002092582 4 6 0.003917207 -0.004620571 0.005592133 5 1 -0.001745353 -0.000771322 -0.003026589 6 6 0.000825770 0.002919333 -0.000283634 7 1 0.000585348 0.000552639 0.001736325 8 1 -0.001433988 -0.000596055 -0.000015152 9 6 -0.001539560 0.001849385 0.001400651 10 1 -0.001411893 -0.000104258 0.000693002 11 1 0.001008877 0.000772661 -0.002961813 12 6 -0.001496948 -0.005846897 -0.001028807 13 6 0.000246970 0.001429458 -0.000052392 14 1 0.001434196 0.000850641 0.000894056 15 1 -0.000494170 0.000225458 -0.000136063 16 1 -0.000015249 -0.000468698 0.000030733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846897 RMS 0.002048333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002718279 RMS 0.001279082 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.13D-02 DEPred=-1.34D-02 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 1.4270D+00 2.2928D+00 Trust test= 8.47D-01 RLast= 7.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01287 0.02197 Eigenvalues --- 0.02581 0.02683 0.02687 0.02998 0.03987 Eigenvalues --- 0.04219 0.05367 0.05407 0.08880 0.09297 Eigenvalues --- 0.12784 0.12984 0.15541 0.15992 0.15999 Eigenvalues --- 0.16009 0.16162 0.16341 0.21870 0.21940 Eigenvalues --- 0.22012 0.23720 0.28501 0.28589 0.34030 Eigenvalues --- 0.37015 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37293 0.37806 Eigenvalues --- 0.53420 0.56169 RFO step: Lambda=-2.17539531D-03 EMin= 2.34458392D-03 Quartic linear search produced a step of 0.15519. Iteration 1 RMS(Cart)= 0.12602628 RMS(Int)= 0.01114039 Iteration 2 RMS(Cart)= 0.01349966 RMS(Int)= 0.00093839 Iteration 3 RMS(Cart)= 0.00014645 RMS(Int)= 0.00092993 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00092993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00039 0.00043 0.00065 0.00108 2.02946 R2 2.03085 0.00000 -0.00090 0.00046 -0.00043 2.03042 R3 2.49003 -0.00169 0.00137 -0.00835 -0.00698 2.48305 R4 2.03391 -0.00068 -0.00205 -0.00171 -0.00376 2.03015 R5 2.86154 0.00168 -0.00189 -0.00111 -0.00299 2.85855 R6 2.04639 0.00151 0.00008 0.00486 0.00494 2.05134 R7 2.04651 0.00022 -0.00002 0.00150 0.00147 2.04798 R8 2.92786 0.00257 -0.00159 0.00994 0.00835 2.93621 R9 2.04698 -0.00010 0.00052 0.00001 0.00053 2.04751 R10 2.04480 0.00228 -0.00241 0.00741 0.00500 2.04980 R11 2.85850 -0.00024 0.00100 -0.00490 -0.00390 2.85460 R12 2.48922 -0.00090 0.00133 -0.00472 -0.00339 2.48583 R13 2.03151 0.00079 -0.00089 0.00243 0.00153 2.03304 R14 2.02790 0.00022 -0.00022 0.00067 0.00045 2.02834 R15 2.03030 0.00042 -0.00025 0.00147 0.00122 2.03152 A1 2.02658 0.00030 0.00017 0.00157 0.00138 2.02796 A2 2.11627 0.00205 0.00184 0.01213 0.01360 2.12987 A3 2.14017 -0.00234 -0.00150 -0.01316 -0.01502 2.12514 A4 2.09776 -0.00272 0.01121 -0.00974 -0.00274 2.09502 A5 2.15618 0.00258 -0.00731 0.01076 -0.00075 2.15543 A6 2.02748 0.00027 0.00767 0.00129 0.00477 2.03225 A7 1.90702 0.00109 0.00665 0.01049 0.01708 1.92411 A8 1.91995 0.00127 0.00773 -0.00028 0.00711 1.92706 A9 1.96337 -0.00256 -0.00694 -0.01317 -0.02006 1.94331 A10 1.87462 -0.00045 -0.00323 0.00163 -0.00187 1.87274 A11 1.89239 0.00089 -0.00107 0.00869 0.00782 1.90021 A12 1.90420 -0.00017 -0.00297 -0.00660 -0.00952 1.89468 A13 1.89756 0.00136 -0.00483 0.01227 0.00745 1.90501 A14 1.90430 -0.00180 0.00721 -0.01239 -0.00527 1.89904 A15 1.93253 0.00101 -0.00129 0.00504 0.00368 1.93621 A16 1.88410 -0.00024 -0.00040 -0.00649 -0.00674 1.87736 A17 1.94258 -0.00227 0.00317 -0.02454 -0.02135 1.92123 A18 1.90182 0.00188 -0.00374 0.02573 0.02201 1.92384 A19 2.16278 0.00218 -0.00097 0.01051 0.00845 2.17122 A20 2.02983 -0.00172 0.00797 -0.01523 -0.00837 2.02146 A21 2.09040 -0.00047 -0.00437 0.00552 0.00006 2.09046 A22 2.13155 -0.00036 0.00125 -0.00221 -0.00109 2.13047 A23 2.12198 0.00039 -0.00109 0.00350 0.00229 2.12426 A24 2.02965 -0.00002 0.00004 -0.00127 -0.00135 2.02830 D1 -0.03647 0.00062 0.01631 0.01572 0.03212 -0.00435 D2 -3.11167 -0.00179 -0.04159 -0.02741 -0.06910 3.10241 D3 3.12583 -0.00026 0.00517 -0.01676 -0.01149 3.11434 D4 0.05063 -0.00267 -0.05273 -0.05988 -0.11271 -0.06208 D5 2.70617 0.00056 0.02435 -0.15261 -0.12818 2.57799 D6 0.65230 -0.00029 0.02041 -0.16067 -0.14056 0.51173 D7 -1.47439 0.00077 0.02325 -0.14299 -0.11984 -1.59424 D8 -0.37149 -0.00165 -0.03236 -0.19373 -0.22579 -0.59728 D9 -2.42536 -0.00250 -0.03629 -0.20179 -0.23817 -2.66353 D10 1.73113 -0.00144 -0.03346 -0.18411 -0.21745 1.51368 D11 1.10936 -0.00012 -0.00165 -0.03707 -0.03867 1.07069 D12 -0.94147 0.00041 -0.00263 -0.02928 -0.03183 -0.97330 D13 -3.03455 -0.00139 -0.00182 -0.05628 -0.05801 -3.09255 D14 -3.06279 0.00024 0.00155 -0.02634 -0.02480 -3.08759 D15 1.16956 0.00076 0.00057 -0.01855 -0.01797 1.15160 D16 -0.92351 -0.00104 0.00139 -0.04556 -0.04414 -0.96765 D17 -1.02625 0.00010 -0.00465 -0.02318 -0.02795 -1.05420 D18 -3.07708 0.00063 -0.00563 -0.01539 -0.02111 -3.09819 D19 1.11303 -0.00117 -0.00482 -0.04240 -0.04729 1.06575 D20 -1.68610 -0.00089 0.01305 -0.14806 -0.13465 -1.82075 D21 1.43497 -0.00115 -0.02056 -0.10303 -0.12384 1.31113 D22 0.42675 -0.00001 0.00820 -0.14565 -0.13710 0.28964 D23 -2.73537 -0.00026 -0.02541 -0.10062 -0.12629 -2.86166 D24 2.50253 -0.00048 0.00731 -0.15223 -0.14471 2.35782 D25 -0.65959 -0.00074 -0.02631 -0.10720 -0.13390 -0.79349 D26 3.10333 0.00028 -0.00913 0.03142 0.02273 3.12606 D27 -0.03616 -0.00010 -0.01765 0.01850 0.00129 -0.03487 D28 -0.01707 0.00055 0.02691 -0.01486 0.01160 -0.00546 D29 3.12663 0.00018 0.01840 -0.02779 -0.00983 3.11680 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.426270 0.001800 NO RMS Displacement 0.130163 0.001200 NO Predicted change in Energy=-1.646468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.367602 -7.052457 -0.117282 2 1 0 4.025374 -7.004545 -0.964866 3 1 0 3.175457 -8.032446 0.279133 4 6 0 2.846098 -5.973713 0.422048 5 1 0 3.076847 -5.005286 0.018256 6 6 0 1.878252 -6.005723 1.584136 7 1 0 2.009920 -5.126436 2.206928 8 1 0 2.064252 -6.872746 2.207178 9 6 0 0.405333 -6.057182 1.092117 10 1 0 0.254757 -6.961809 0.515112 11 1 0 0.227381 -5.214718 0.432438 12 6 0 -0.554760 -6.019720 2.257750 13 6 0 -1.214409 -7.063609 2.711136 14 1 0 -0.678419 -5.062197 2.732396 15 1 0 -1.877813 -6.997149 3.552304 16 1 0 -1.131567 -8.029679 2.246871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073945 0.000000 3 H 1.074450 1.823862 0.000000 4 C 1.313976 2.092089 2.089805 0.000000 5 H 2.072154 2.421419 3.039980 1.074311 0.000000 6 C 2.491714 3.479251 2.737403 1.512680 2.211218 7 H 3.309805 4.201146 3.676923 2.145430 2.437888 8 H 2.670980 3.731653 2.509390 2.146214 3.050268 9 C 3.350859 4.270056 3.498028 2.532449 3.065396 10 H 3.177727 4.050891 3.119686 2.774896 3.469732 11 H 3.679737 4.425007 4.080962 2.726511 2.887016 12 C 4.700239 5.686191 4.677661 3.864939 4.385542 13 C 5.384691 6.400922 5.111184 4.787016 5.468379 14 H 5.334050 6.290320 5.449150 4.311704 4.633769 15 H 6.401820 7.433202 6.109094 5.758582 6.403567 16 H 5.175587 6.161185 4.735236 4.835163 5.641314 6 7 8 9 10 6 C 0.000000 7 H 1.085520 0.000000 8 H 1.083746 1.747154 0.000000 9 C 1.553776 2.164207 2.158823 0.000000 10 H 2.166252 3.051464 2.478970 1.083493 0.000000 11 H 2.162746 2.516754 3.045136 1.084707 1.749260 12 C 2.524579 2.716270 2.754893 1.510590 2.140008 13 C 3.457427 3.795150 3.322652 2.501536 2.644112 14 H 2.957247 2.739965 3.328090 2.203413 3.065239 15 H 4.354840 4.519299 4.167099 3.485515 3.711285 16 H 3.687089 4.277774 3.399019 2.754317 2.461956 11 12 13 14 15 11 H 0.000000 12 C 2.142787 0.000000 13 C 3.269499 1.315447 0.000000 14 H 2.476599 1.075840 2.072050 0.000000 15 H 4.164429 2.093253 1.073353 2.419676 0.000000 16 H 3.614265 2.091115 1.075032 3.040892 1.824050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.660070 0.713878 0.038753 2 1 0 3.652882 0.729721 0.447936 3 1 0 2.286113 1.649288 -0.334886 4 6 0 1.950374 -0.390072 -0.025737 5 1 0 2.361365 -1.315319 0.333636 6 6 0 0.532271 -0.441470 -0.549704 7 1 0 0.345485 -1.394312 -1.035045 8 1 0 0.374635 0.333843 -1.290343 9 6 0 -0.500819 -0.249338 0.594862 10 1 0 -0.353479 0.724268 1.046901 11 1 0 -0.318220 -0.996420 1.359789 12 6 0 -1.913252 -0.370465 0.073093 13 6 0 -2.721676 0.647851 -0.126612 14 1 0 -2.246947 -1.368964 -0.148443 15 1 0 -3.715011 0.519698 -0.512551 16 1 0 -2.428635 1.655890 0.105076 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0233285 1.5123993 1.4405688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4820001931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003445 0.001560 -0.000969 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722731. 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) = -231.691319858 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004370607 -0.001540609 -0.001342416 2 1 -0.000202679 0.000035475 0.000252558 3 1 -0.000858113 -0.000452576 -0.000410872 4 6 -0.002710248 -0.000015686 0.002537837 5 1 -0.000963767 0.000966575 -0.001456828 6 6 0.000708045 0.000303979 0.001149279 7 1 0.000263868 0.000028400 -0.000329261 8 1 -0.000175334 -0.000401100 -0.000639639 9 6 -0.000404629 -0.000118599 0.000989604 10 1 0.001265051 -0.000150729 0.000092678 11 1 -0.000746794 0.000633794 -0.000177739 12 6 -0.000844081 0.001242484 -0.002101961 13 6 -0.001518170 -0.000857853 -0.000569710 14 1 0.001030496 0.000209516 0.001298371 15 1 0.000325306 0.000169433 0.000265858 16 1 0.000460440 -0.000052502 0.000442241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004370607 RMS 0.001138223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003536854 RMS 0.000753434 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 Update second derivatives using D2CorX and points 4 5 DE= -1.72D-03 DEPred=-1.65D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.4000D+00 1.7673D+00 Trust test= 1.05D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00237 0.00245 0.01402 0.02130 Eigenvalues --- 0.02675 0.02687 0.02924 0.03203 0.04156 Eigenvalues --- 0.04336 0.05366 0.05452 0.08941 0.09162 Eigenvalues --- 0.12700 0.13696 0.15542 0.15971 0.16001 Eigenvalues --- 0.16033 0.16150 0.16739 0.21301 0.21925 Eigenvalues --- 0.22112 0.23591 0.28498 0.28538 0.34021 Eigenvalues --- 0.36969 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37492 0.37568 Eigenvalues --- 0.53455 0.57524 RFO step: Lambda=-1.37733369D-03 EMin= 1.47621204D-03 Quartic linear search produced a step of 0.38576. Iteration 1 RMS(Cart)= 0.12939116 RMS(Int)= 0.01973719 Iteration 2 RMS(Cart)= 0.03054187 RMS(Int)= 0.00054137 Iteration 3 RMS(Cart)= 0.00067791 RMS(Int)= 0.00014882 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00014882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 -0.00032 0.00042 -0.00109 -0.00068 2.02878 R2 2.03042 0.00041 -0.00017 0.00128 0.00111 2.03153 R3 2.48305 0.00354 -0.00269 0.00763 0.00494 2.48800 R4 2.03015 0.00121 -0.00145 0.00370 0.00225 2.03240 R5 2.85855 0.00007 -0.00116 -0.00043 -0.00158 2.85697 R6 2.05134 -0.00013 0.00191 -0.00048 0.00143 2.05276 R7 2.04798 -0.00008 0.00057 -0.00029 0.00028 2.04826 R8 2.93621 0.00030 0.00322 0.00115 0.00437 2.94058 R9 2.04751 -0.00010 0.00020 -0.00042 -0.00022 2.04729 R10 2.04980 0.00072 0.00193 0.00221 0.00414 2.05394 R11 2.85460 -0.00015 -0.00151 -0.00077 -0.00227 2.85233 R12 2.48583 0.00100 -0.00131 0.00233 0.00102 2.48686 R13 2.03304 0.00064 0.00059 0.00197 0.00256 2.03560 R14 2.02834 0.00002 0.00017 0.00002 0.00019 2.02853 R15 2.03152 -0.00011 0.00047 -0.00036 0.00010 2.03162 A1 2.02796 0.00005 0.00053 0.00097 0.00136 2.02932 A2 2.12987 -0.00005 0.00525 -0.00047 0.00463 2.13451 A3 2.12514 0.00001 -0.00580 0.00014 -0.00579 2.11935 A4 2.09502 -0.00127 -0.00106 -0.00584 -0.00751 2.08751 A5 2.15543 0.00254 -0.00029 0.01233 0.01142 2.16685 A6 2.03225 -0.00128 0.00184 -0.00612 -0.00490 2.02735 A7 1.92411 -0.00008 0.00659 -0.00555 0.00099 1.92510 A8 1.92706 -0.00007 0.00274 0.00106 0.00371 1.93077 A9 1.94331 -0.00026 -0.00774 -0.00369 -0.01146 1.93185 A10 1.87274 0.00025 -0.00072 0.00677 0.00602 1.87876 A11 1.90021 -0.00028 0.00302 -0.00567 -0.00263 1.89757 A12 1.89468 0.00047 -0.00367 0.00756 0.00388 1.89856 A13 1.90501 -0.00112 0.00287 -0.00731 -0.00445 1.90056 A14 1.89904 0.00008 -0.00203 -0.00020 -0.00228 1.89676 A15 1.93621 0.00104 0.00142 0.00516 0.00656 1.94277 A16 1.87736 0.00033 -0.00260 0.00251 -0.00006 1.87730 A17 1.92123 0.00055 -0.00824 0.01028 0.00207 1.92331 A18 1.92384 -0.00091 0.00849 -0.01065 -0.00215 1.92169 A19 2.17122 0.00027 0.00326 0.00124 0.00424 2.17546 A20 2.02146 -0.00005 -0.00323 0.00027 -0.00322 2.01824 A21 2.09046 -0.00023 0.00002 -0.00189 -0.00213 2.08833 A22 2.13047 -0.00036 -0.00042 -0.00262 -0.00317 2.12730 A23 2.12426 0.00021 0.00088 0.00157 0.00233 2.12659 A24 2.02830 0.00016 -0.00052 0.00161 0.00096 2.02927 D1 -0.00435 -0.00002 0.01239 -0.00370 0.00863 0.00427 D2 3.10241 0.00002 -0.02666 0.00949 -0.01711 3.08530 D3 3.11434 0.00082 -0.00443 0.03121 0.02671 3.14105 D4 -0.06208 0.00086 -0.04348 0.04439 0.00098 -0.06111 D5 2.57799 -0.00044 -0.04945 -0.18685 -0.23623 2.34176 D6 0.51173 -0.00066 -0.05422 -0.19240 -0.24662 0.26511 D7 -1.59424 -0.00103 -0.04623 -0.20021 -0.24640 -1.84064 D8 -0.59728 -0.00041 -0.08710 -0.17411 -0.26121 -0.85849 D9 -2.66353 -0.00062 -0.09188 -0.17966 -0.27161 -2.93514 D10 1.51368 -0.00099 -0.08388 -0.18747 -0.27139 1.24229 D11 1.07069 -0.00009 -0.01492 0.00948 -0.00542 1.06527 D12 -0.97330 0.00010 -0.01228 0.01068 -0.00159 -0.97490 D13 -3.09255 0.00052 -0.02238 0.02079 -0.00158 -3.09413 D14 -3.08759 -0.00055 -0.00957 -0.00364 -0.01319 -3.10078 D15 1.15160 -0.00036 -0.00693 -0.00244 -0.00937 1.14223 D16 -0.96765 0.00006 -0.01703 0.00766 -0.00935 -0.97700 D17 -1.05420 -0.00015 -0.01078 0.00547 -0.00533 -1.05953 D18 -3.09819 0.00004 -0.00814 0.00667 -0.00151 -3.09970 D19 1.06575 0.00046 -0.01824 0.01678 -0.00149 1.06425 D20 -1.82075 0.00007 -0.05194 -0.07686 -0.12879 -1.94954 D21 1.31113 -0.00048 -0.04777 -0.12340 -0.17116 1.13997 D22 0.28964 -0.00029 -0.05289 -0.07582 -0.12868 0.16096 D23 -2.86166 -0.00084 -0.04872 -0.12236 -0.17105 -3.03271 D24 2.35782 -0.00011 -0.05582 -0.07294 -0.12880 2.22902 D25 -0.79349 -0.00066 -0.05165 -0.11948 -0.17117 -0.96466 D26 3.12606 -0.00061 0.00877 -0.03859 -0.02982 3.09623 D27 -0.03487 0.00026 0.00050 -0.00247 -0.00197 -0.03684 D28 -0.00546 -0.00003 0.00448 0.00966 0.01413 0.00867 D29 3.11680 0.00083 -0.00379 0.04578 0.04198 -3.12440 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.591200 0.001800 NO RMS Displacement 0.153025 0.001200 NO Predicted change in Energy=-1.142695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.490219 -7.029500 -0.078848 2 1 0 4.091129 -6.981957 -0.967237 3 1 0 3.488307 -7.968466 0.444646 4 6 0 2.795186 -5.999454 0.356292 5 1 0 2.818713 -5.073522 -0.190332 6 6 0 1.881703 -6.039638 1.560287 7 1 0 2.050010 -5.170812 2.190215 8 1 0 2.077181 -6.922059 2.158573 9 6 0 0.389823 -6.054577 1.118151 10 1 0 0.208936 -6.942126 0.523805 11 1 0 0.206319 -5.191701 0.483239 12 6 0 -0.535877 -6.027964 2.310049 13 6 0 -1.308107 -7.027275 2.679996 14 1 0 -0.503802 -5.130634 2.905129 15 1 0 -1.920037 -6.975170 3.560411 16 1 0 -1.355396 -7.944560 2.121278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073586 0.000000 3 H 1.075038 1.824830 0.000000 4 C 1.316591 2.096785 2.089313 0.000000 5 H 2.071038 2.421724 3.038463 1.075501 0.000000 6 C 2.500783 3.486819 2.747037 1.511843 2.208174 7 H 3.267655 4.173238 3.597580 2.145976 2.503473 8 H 2.648448 3.718906 2.454342 2.148243 3.079661 9 C 3.463486 4.348395 3.703671 2.523735 2.928157 10 H 3.337311 4.158872 3.437137 2.757785 3.288253 11 H 3.804924 4.516707 4.299228 2.714924 2.700419 12 C 4.787416 5.749773 4.841418 3.861859 4.291402 13 C 5.534904 6.515836 5.374776 4.826285 5.393197 14 H 5.334980 6.287766 5.481259 4.258490 4.541392 15 H 6.520585 7.525540 6.320191 5.783746 6.335620 16 H 5.399804 6.334838 5.125732 4.911817 5.568625 6 7 8 9 10 6 C 0.000000 7 H 1.086276 0.000000 8 H 1.083893 1.751743 0.000000 9 C 1.556089 2.164852 2.163834 0.000000 10 H 2.164932 3.050251 2.482581 1.083379 0.000000 11 H 2.164703 2.512648 3.049755 1.086896 1.750897 12 C 2.531199 2.726881 2.765939 1.509387 2.140352 13 C 3.521940 3.868241 3.426824 2.503691 2.637770 14 H 2.885398 2.652295 3.229244 2.201256 3.075745 15 H 4.396469 4.571041 4.236238 3.485337 3.708719 16 H 3.797664 4.392633 3.581827 2.761176 2.450292 11 12 13 14 15 11 H 0.000000 12 C 2.141827 0.000000 13 C 3.238604 1.315988 0.000000 14 H 2.524590 1.077196 2.072399 0.000000 15 H 4.143807 2.092010 1.073454 2.416077 0.000000 16 H 3.563757 2.092986 1.075088 3.042666 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752477 0.665677 0.003333 2 1 0 3.711723 0.663789 0.485444 3 1 0 2.490613 1.560556 -0.531760 4 6 0 1.937516 -0.367115 0.054243 5 1 0 2.229502 -1.248058 0.597736 6 6 0 0.551197 -0.384847 -0.548647 7 1 0 0.392824 -1.305830 -1.102455 8 1 0 0.425004 0.440195 -1.240171 9 6 0 -0.532883 -0.277445 0.562500 10 1 0 -0.402981 0.659920 1.089930 11 1 0 -0.378388 -1.080643 1.278285 12 6 0 -1.923659 -0.360307 -0.018124 13 6 0 -2.782104 0.636661 -0.048959 14 1 0 -2.183614 -1.301666 -0.472675 15 1 0 -3.746652 0.540327 -0.510120 16 1 0 -2.553305 1.595673 0.379714 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6930448 1.4596750 1.4028649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6962624102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.021904 0.002704 0.002017 Ang= -2.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722518. 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) = -231.692326603 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601171 -0.000240732 0.001327888 2 1 0.000194263 0.000716464 0.000485699 3 1 -0.000075822 -0.000204355 -0.000598140 4 6 -0.001336344 -0.002581057 -0.000184160 5 1 -0.000481553 0.001109063 0.000220302 6 6 -0.000680273 0.000772670 -0.000586738 7 1 0.000538296 0.000045106 -0.000364701 8 1 0.000301068 -0.000000355 -0.000721405 9 6 -0.000211501 0.000441758 -0.000368123 10 1 0.000378638 -0.000150369 -0.000051178 11 1 -0.000327025 -0.000003604 0.000522315 12 6 0.002359937 -0.000227306 0.001231241 13 6 -0.000070580 -0.000656437 0.000116184 14 1 -0.000602756 0.000246561 -0.000589471 15 1 -0.000448430 0.000300287 -0.000374590 16 1 -0.000139090 0.000432308 -0.000065123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581057 RMS 0.000732157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692249 RMS 0.000548336 Search for a local minimum. Step number 6 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 5 6 DE= -1.01D-03 DEPred=-1.14D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 2.9723D+00 2.1956D+00 Trust test= 8.81D-01 RLast= 7.32D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00239 0.00247 0.01466 0.02235 Eigenvalues --- 0.02681 0.02750 0.03094 0.03264 0.04222 Eigenvalues --- 0.04284 0.05383 0.05435 0.08989 0.09063 Eigenvalues --- 0.12620 0.13599 0.15517 0.15985 0.16000 Eigenvalues --- 0.16029 0.16138 0.16769 0.21300 0.21968 Eigenvalues --- 0.22131 0.23194 0.28500 0.28616 0.34201 Eigenvalues --- 0.36980 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37285 0.37377 0.37629 Eigenvalues --- 0.53434 0.57275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.21002377D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21672 -0.21672 Iteration 1 RMS(Cart)= 0.09572657 RMS(Int)= 0.00425625 Iteration 2 RMS(Cart)= 0.00658885 RMS(Int)= 0.00007882 Iteration 3 RMS(Cart)= 0.00002078 RMS(Int)= 0.00007771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02878 -0.00026 -0.00015 -0.00065 -0.00080 2.02799 R2 2.03153 -0.00011 0.00024 -0.00027 -0.00002 2.03150 R3 2.48800 -0.00023 0.00107 -0.00027 0.00080 2.48880 R4 2.03240 0.00083 0.00049 0.00305 0.00354 2.03594 R5 2.85697 -0.00169 -0.00034 -0.00473 -0.00507 2.85190 R6 2.05276 -0.00009 0.00031 -0.00009 0.00022 2.05299 R7 2.04826 -0.00034 0.00006 -0.00110 -0.00104 2.04722 R8 2.94058 -0.00102 0.00095 -0.00372 -0.00278 2.93781 R9 2.04729 0.00009 -0.00005 0.00036 0.00031 2.04760 R10 2.05394 -0.00025 0.00090 -0.00022 0.00068 2.05462 R11 2.85233 -0.00042 -0.00049 -0.00124 -0.00173 2.85060 R12 2.48686 0.00024 0.00022 0.00028 0.00050 2.48736 R13 2.03560 -0.00014 0.00056 -0.00020 0.00036 2.03596 R14 2.02853 -0.00004 0.00004 0.00000 0.00004 2.02858 R15 2.03162 -0.00033 0.00002 -0.00097 -0.00095 2.03068 A1 2.02932 0.00008 0.00030 0.00021 0.00049 2.02981 A2 2.13451 -0.00106 0.00100 -0.00736 -0.00637 2.12814 A3 2.11935 0.00098 -0.00126 0.00711 0.00584 2.12519 A4 2.08751 0.00033 -0.00163 -0.00018 -0.00184 2.08567 A5 2.16685 0.00120 0.00248 0.01091 0.01335 2.18020 A6 2.02735 -0.00148 -0.00106 -0.00995 -0.01104 2.01631 A7 1.92510 -0.00071 0.00022 -0.00818 -0.00799 1.91712 A8 1.93077 -0.00075 0.00080 -0.00613 -0.00535 1.92543 A9 1.93185 0.00120 -0.00248 0.00804 0.00556 1.93742 A10 1.87876 0.00032 0.00130 0.00232 0.00360 1.88235 A11 1.89757 -0.00014 -0.00057 0.00052 -0.00005 1.89752 A12 1.89856 0.00008 0.00084 0.00351 0.00435 1.90291 A13 1.90056 -0.00022 -0.00096 -0.00096 -0.00193 1.89863 A14 1.89676 0.00037 -0.00049 0.00099 0.00049 1.89725 A15 1.94277 -0.00030 0.00142 -0.00139 0.00004 1.94280 A16 1.87730 0.00009 -0.00001 0.00239 0.00238 1.87968 A17 1.92331 0.00046 0.00045 0.00245 0.00291 1.92621 A18 1.92169 -0.00038 -0.00047 -0.00335 -0.00382 1.91787 A19 2.17546 0.00003 0.00092 0.00167 0.00227 2.17772 A20 2.01824 -0.00005 -0.00070 -0.00079 -0.00181 2.01643 A21 2.08833 0.00005 -0.00046 0.00145 0.00066 2.08900 A22 2.12730 -0.00001 -0.00069 0.00013 -0.00073 2.12656 A23 2.12659 -0.00010 0.00050 -0.00051 -0.00018 2.12641 A24 2.02927 0.00012 0.00021 0.00065 0.00069 2.02996 D1 0.00427 0.00017 0.00187 0.00968 0.01153 0.01581 D2 3.08530 0.00092 -0.00371 0.02539 0.02170 3.10700 D3 3.14105 0.00001 0.00579 0.00031 0.00608 -3.13605 D4 -0.06111 0.00076 0.00021 0.01602 0.01625 -0.04486 D5 2.34176 -0.00087 -0.05120 -0.11656 -0.16773 2.17403 D6 0.26511 -0.00034 -0.05345 -0.11037 -0.16383 0.10128 D7 -1.84064 -0.00074 -0.05340 -0.11604 -0.16943 -2.01007 D8 -0.85849 -0.00009 -0.05661 -0.10107 -0.15767 -1.01617 D9 -2.93514 0.00044 -0.05886 -0.09488 -0.15377 -3.08891 D10 1.24229 0.00004 -0.05882 -0.10055 -0.15937 1.08292 D11 1.06527 0.00003 -0.00117 -0.00141 -0.00258 1.06270 D12 -0.97490 -0.00016 -0.00035 -0.00427 -0.00462 -0.97952 D13 -3.09413 0.00026 -0.00034 0.00013 -0.00021 -3.09434 D14 -3.10078 -0.00019 -0.00286 -0.00617 -0.00903 -3.10981 D15 1.14223 -0.00039 -0.00203 -0.00904 -0.01107 1.13116 D16 -0.97700 0.00004 -0.00203 -0.00464 -0.00666 -0.98366 D17 -1.05953 0.00015 -0.00116 -0.00118 -0.00234 -1.06187 D18 -3.09970 -0.00004 -0.00033 -0.00405 -0.00438 -3.10408 D19 1.06425 0.00038 -0.00032 0.00036 0.00003 1.06428 D20 -1.94954 -0.00040 -0.02791 -0.05314 -0.08104 -2.03058 D21 1.13997 0.00041 -0.03709 -0.00072 -0.03783 1.10214 D22 0.16096 -0.00057 -0.02789 -0.05361 -0.08149 0.07947 D23 -3.03271 0.00023 -0.03707 -0.00119 -0.03827 -3.07099 D24 2.22902 -0.00041 -0.02791 -0.05123 -0.07913 2.14988 D25 -0.96466 0.00040 -0.03710 0.00119 -0.03592 -1.00058 D26 3.09623 0.00098 -0.00646 0.05690 0.05045 -3.13650 D27 -0.03684 0.00016 -0.00043 0.01732 0.01691 -0.01993 D28 0.00867 0.00015 0.00306 0.00258 0.00562 0.01430 D29 -3.12440 -0.00068 0.00910 -0.03700 -0.02791 3.13087 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.390748 0.001800 NO RMS Displacement 0.096445 0.001200 NO Predicted change in Energy=-2.669783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.575658 -6.999322 -0.064258 2 1 0 4.161717 -6.928971 -0.960512 3 1 0 3.695082 -7.897916 0.513623 4 6 0 2.763138 -6.034420 0.314293 5 1 0 2.667630 -5.151445 -0.295600 6 6 0 1.878123 -6.079882 1.535867 7 1 0 2.080504 -5.221312 2.170022 8 1 0 2.079602 -6.974086 2.113302 9 6 0 0.375765 -6.062156 1.136556 10 1 0 0.165485 -6.935474 0.530610 11 1 0 0.187775 -5.182777 0.525428 12 6 0 -0.514904 -6.041014 2.353825 13 6 0 -1.358640 -6.996017 2.683367 14 1 0 -0.422834 -5.170239 2.981545 15 1 0 -1.974631 -6.929887 3.560028 16 1 0 -1.485164 -7.874496 2.077558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073166 0.000000 3 H 1.075025 1.824740 0.000000 4 C 1.317014 2.093172 2.093052 0.000000 5 H 2.071880 2.415368 3.041974 1.077375 0.000000 6 C 2.507468 3.488217 2.766148 1.509160 2.199906 7 H 3.223168 4.128896 3.537617 2.137958 2.535525 8 H 2.642081 3.712892 2.454020 2.141642 3.077435 9 C 3.543945 4.413897 3.843946 2.525161 2.851860 10 H 3.462257 4.265367 3.658502 2.757987 3.182155 11 H 3.889128 4.587964 4.435462 2.720729 2.612421 12 C 4.847492 5.800351 4.955645 3.860738 4.235482 13 C 5.647721 6.614884 5.573268 4.850385 5.337372 14 H 5.348869 6.296908 5.521603 4.243992 4.504553 15 H 6.629176 7.621682 6.508710 5.812324 6.291208 16 H 5.564641 6.481601 5.411229 4.954095 5.503870 6 7 8 9 10 6 C 0.000000 7 H 1.086394 0.000000 8 H 1.083341 1.753692 0.000000 9 C 1.554620 2.163609 2.165343 0.000000 10 H 2.162339 3.048494 2.483999 1.083546 0.000000 11 H 2.164038 2.507707 3.051089 1.087256 1.752846 12 C 2.529258 2.727973 2.767659 1.508471 2.141752 13 C 3.554250 3.903948 3.485250 2.504572 2.638368 14 H 2.865631 2.632087 3.204668 2.199378 3.077215 15 H 4.434349 4.614701 4.304855 3.485762 3.709110 16 H 3.850425 4.445439 3.676898 2.762810 2.449378 11 12 13 14 15 11 H 0.000000 12 C 2.138543 0.000000 13 C 3.214956 1.316252 0.000000 14 H 2.530912 1.077385 2.073188 0.000000 15 H 4.115482 2.091847 1.073477 2.416418 0.000000 16 H 3.528908 2.092699 1.074588 3.042819 1.824714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822824 0.616900 -0.005245 2 1 0 3.770862 0.565671 0.495039 3 1 0 2.646424 1.492829 -0.603001 4 6 0 1.928331 -0.344316 0.097080 5 1 0 2.141207 -1.204014 0.710544 6 6 0 0.560816 -0.323199 -0.540902 7 1 0 0.428697 -1.206614 -1.159266 8 1 0 0.456319 0.546760 -1.177987 9 6 0 -0.557475 -0.298085 0.538746 10 1 0 -0.445976 0.599260 1.135746 11 1 0 -0.424794 -1.152348 1.198106 12 6 0 -1.927866 -0.343266 -0.090120 13 6 0 -2.824897 0.616224 -0.005057 14 1 0 -2.153235 -1.236510 -0.648762 15 1 0 -3.789616 0.532325 -0.468338 16 1 0 -2.640287 1.517092 0.550905 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4191895 1.4202321 1.3770811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2439580335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.023263 0.002180 0.001595 Ang= -2.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692531051 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003256 0.000681228 0.001768823 2 1 0.000121683 0.000245902 -0.000035046 3 1 -0.000334253 0.000038092 -0.000379742 4 6 -0.000912664 -0.001442114 -0.002127820 5 1 0.000481507 0.000346979 0.000700236 6 6 -0.000143662 0.000309263 -0.000909286 7 1 0.000230654 0.000153455 0.000167741 8 1 0.000030401 0.000010503 0.000233603 9 6 0.001742132 -0.000791348 0.000528257 10 1 -0.000346130 0.000029552 -0.000043862 11 1 -0.000261181 -0.000116680 0.000566571 12 6 -0.000672524 0.000568880 -0.000273243 13 6 -0.001119200 0.000859625 -0.000815965 14 1 0.000082224 -0.000280570 -0.000056768 15 1 0.000680400 -0.000398828 0.000428864 16 1 0.000423870 -0.000213940 0.000247639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127820 RMS 0.000684169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229508 RMS 0.000357290 Search for a local minimum. Step number 7 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 6 7 DE= -2.04D-04 DEPred=-2.67D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 3.6925D+00 1.2963D+00 Trust test= 7.66D-01 RLast= 4.32D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00240 0.00247 0.01573 0.02168 Eigenvalues --- 0.02637 0.02747 0.02886 0.03745 0.04166 Eigenvalues --- 0.04280 0.05377 0.05456 0.08988 0.09122 Eigenvalues --- 0.12671 0.13585 0.15542 0.15981 0.16001 Eigenvalues --- 0.16033 0.16103 0.16427 0.21341 0.22103 Eigenvalues --- 0.22245 0.22934 0.28489 0.28507 0.34026 Eigenvalues --- 0.36977 0.37191 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37261 0.37433 0.37578 Eigenvalues --- 0.53435 0.57409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.05091452D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80800 0.18461 0.00739 Iteration 1 RMS(Cart)= 0.01457713 RMS(Int)= 0.00018963 Iteration 2 RMS(Cart)= 0.00019340 RMS(Int)= 0.00003426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00011 0.00016 0.00018 0.00034 2.02832 R2 2.03150 -0.00027 0.00000 -0.00069 -0.00070 2.03081 R3 2.48880 -0.00123 -0.00019 -0.00174 -0.00193 2.48687 R4 2.03594 -0.00015 -0.00070 0.00076 0.00006 2.03600 R5 2.85190 -0.00032 0.00099 -0.00052 0.00047 2.85237 R6 2.05299 0.00026 -0.00005 0.00057 0.00051 2.05350 R7 2.04722 0.00012 0.00020 -0.00019 0.00001 2.04722 R8 2.93781 -0.00067 0.00050 -0.00286 -0.00236 2.93544 R9 2.04760 0.00007 -0.00006 0.00023 0.00017 2.04778 R10 2.05462 -0.00037 -0.00016 -0.00067 -0.00083 2.05379 R11 2.85060 -0.00001 0.00035 0.00020 0.00055 2.85115 R12 2.48736 -0.00020 -0.00010 -0.00017 -0.00028 2.48708 R13 2.03596 -0.00025 -0.00009 -0.00057 -0.00066 2.03530 R14 2.02858 -0.00006 -0.00001 -0.00008 -0.00009 2.02849 R15 2.03068 -0.00001 0.00018 -0.00031 -0.00013 2.03055 A1 2.02981 0.00011 -0.00010 0.00056 0.00045 2.03026 A2 2.12814 -0.00026 0.00119 -0.00342 -0.00223 2.12591 A3 2.12519 0.00015 -0.00108 0.00287 0.00180 2.12699 A4 2.08567 0.00054 0.00041 0.00047 0.00074 2.08641 A5 2.18020 -0.00056 -0.00265 0.00371 0.00093 2.18113 A6 2.01631 0.00005 0.00216 -0.00279 -0.00078 2.01553 A7 1.91712 -0.00037 0.00153 -0.00456 -0.00304 1.91407 A8 1.92543 -0.00012 0.00100 -0.00208 -0.00108 1.92435 A9 1.93742 0.00076 -0.00098 0.00737 0.00639 1.94381 A10 1.88235 0.00001 -0.00073 -0.00141 -0.00215 1.88021 A11 1.89752 0.00001 0.00003 0.00119 0.00122 1.89875 A12 1.90291 -0.00030 -0.00086 -0.00070 -0.00157 1.90134 A13 1.89863 0.00013 0.00040 0.00335 0.00375 1.90238 A14 1.89725 0.00006 -0.00008 -0.00015 -0.00023 1.89702 A15 1.94280 0.00049 -0.00006 0.00175 0.00169 1.94449 A16 1.87968 0.00008 -0.00046 0.00065 0.00018 1.87987 A17 1.92621 -0.00022 -0.00057 -0.00053 -0.00111 1.92510 A18 1.91787 -0.00054 0.00075 -0.00501 -0.00426 1.91361 A19 2.17772 -0.00005 -0.00047 0.00063 0.00019 2.17792 A20 2.01643 0.00003 0.00037 -0.00068 -0.00027 2.01616 A21 2.08900 0.00001 -0.00011 0.00002 -0.00006 2.08894 A22 2.12656 0.00004 0.00016 0.00033 0.00042 2.12698 A23 2.12641 -0.00006 0.00002 -0.00044 -0.00050 2.12591 A24 2.02996 0.00005 -0.00014 0.00055 0.00033 2.03029 D1 0.01581 -0.00023 -0.00228 -0.00789 -0.01017 0.00563 D2 3.10700 0.00053 -0.00404 0.02678 0.02275 3.12975 D3 -3.13605 -0.00001 -0.00137 -0.00647 -0.00784 3.13930 D4 -0.04486 0.00075 -0.00313 0.02820 0.02508 -0.01978 D5 2.17403 -0.00048 0.03395 -0.03314 0.00082 2.17485 D6 0.10128 -0.00018 0.03328 -0.02730 0.00599 0.10727 D7 -2.01007 -0.00023 0.03435 -0.02990 0.00445 -2.00562 D8 -1.01617 0.00026 0.03220 0.00037 0.03258 -0.98359 D9 -3.08891 0.00056 0.03153 0.00622 0.03775 -3.05117 D10 1.08292 0.00051 0.03261 0.00361 0.03621 1.11913 D11 1.06270 0.00007 0.00053 -0.00537 -0.00484 1.05786 D12 -0.97952 -0.00013 0.00090 -0.00791 -0.00701 -0.98653 D13 -3.09434 0.00019 0.00005 -0.00267 -0.00262 -3.09696 D14 -3.10981 0.00009 0.00183 -0.00564 -0.00380 -3.11361 D15 1.13116 -0.00011 0.00219 -0.00817 -0.00598 1.12518 D16 -0.98366 0.00021 0.00135 -0.00294 -0.00158 -0.98524 D17 -1.06187 -0.00007 0.00049 -0.00705 -0.00656 -1.06843 D18 -3.10408 -0.00027 0.00085 -0.00959 -0.00873 -3.11282 D19 1.06428 0.00006 0.00001 -0.00435 -0.00434 1.05994 D20 -2.03058 0.00007 0.01651 -0.00707 0.00944 -2.02115 D21 1.10214 -0.00021 0.00853 -0.01051 -0.00198 1.10016 D22 0.07947 0.00041 0.01660 -0.00204 0.01455 0.09402 D23 -3.07099 0.00013 0.00861 -0.00548 0.00313 -3.06786 D24 2.14988 0.00004 0.01615 -0.00468 0.01146 2.16135 D25 -1.00058 -0.00024 0.00816 -0.00812 0.00004 -1.00053 D26 -3.13650 -0.00092 -0.00947 -0.01401 -0.02348 3.12320 D27 -0.01993 0.00031 -0.00323 0.00765 0.00441 -0.01552 D28 0.01430 -0.00063 -0.00118 -0.01044 -0.01162 0.00268 D29 3.13087 0.00060 0.00505 0.01122 0.01628 -3.13604 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.054033 0.001800 NO RMS Displacement 0.014591 0.001200 NO Predicted change in Energy=-7.233914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.573495 -7.004148 -0.062593 2 1 0 4.178347 -6.925715 -0.945807 3 1 0 3.671314 -7.912750 0.502881 4 6 0 2.763414 -6.036823 0.311426 5 1 0 2.696223 -5.140618 -0.282802 6 6 0 1.872136 -6.077046 1.528931 7 1 0 2.076745 -5.216808 2.160570 8 1 0 2.072135 -6.968641 2.110905 9 6 0 0.370440 -6.060428 1.131958 10 1 0 0.156271 -6.932378 0.525243 11 1 0 0.180655 -5.179866 0.523878 12 6 0 -0.520813 -6.037926 2.349139 13 6 0 -1.356939 -6.997086 2.685348 14 1 0 -0.427729 -5.167299 2.976316 15 1 0 -1.958237 -6.939498 3.572689 16 1 0 -1.473152 -7.882384 2.087574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.074657 1.824833 0.000000 4 C 1.315994 2.091124 2.092855 0.000000 5 H 2.071434 2.413056 3.041844 1.077406 0.000000 6 C 2.507407 3.487575 2.767604 1.509408 2.199635 7 H 3.221381 4.121489 3.543824 2.136182 2.521830 8 H 2.641862 3.712339 2.456514 2.141093 3.075872 9 C 3.546424 4.423346 3.837005 2.529853 2.873476 10 H 3.468158 4.282655 3.649268 2.764947 3.211650 11 H 3.896578 4.603206 4.433261 2.729497 2.642036 12 C 4.849061 5.807490 4.949501 3.865025 4.252245 13 C 5.644503 6.620406 5.557422 4.851280 5.355792 14 H 5.349651 6.300080 5.518835 4.247481 4.514602 15 H 6.619631 7.620673 6.485583 5.809014 6.305932 16 H 5.555462 6.485064 5.383094 4.950685 5.524459 6 7 8 9 10 6 C 0.000000 7 H 1.086666 0.000000 8 H 1.083344 1.752543 0.000000 9 C 1.553369 2.163612 2.163089 0.000000 10 H 2.164065 3.050524 2.487202 1.083637 0.000000 11 H 2.162447 2.505052 3.048946 1.086817 1.752683 12 C 2.529916 2.730769 2.765206 1.508763 2.141281 13 C 3.551155 3.903200 3.476973 2.504832 2.638190 14 H 2.865648 2.634441 3.200482 2.199183 3.076413 15 H 4.426344 4.608993 4.287372 3.486067 3.709194 16 H 3.842171 4.439864 3.661219 2.762526 2.449164 11 12 13 14 15 11 H 0.000000 12 C 2.135393 0.000000 13 C 3.215345 1.316105 0.000000 14 H 2.526804 1.077036 2.072731 0.000000 15 H 4.119031 2.091912 1.073428 2.416362 0.000000 16 H 3.533246 2.092221 1.074519 3.042114 1.824803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821133 0.620819 -0.003018 2 1 0 3.779293 0.556119 0.476366 3 1 0 2.632062 1.512804 -0.571790 4 6 0 1.930723 -0.343376 0.093613 5 1 0 2.160554 -1.222690 0.672221 6 6 0 0.559631 -0.321170 -0.537201 7 1 0 0.430352 -1.200577 -1.162320 8 1 0 0.451780 0.551820 -1.169570 9 6 0 -0.559062 -0.304444 0.540390 10 1 0 -0.450256 0.586167 1.148042 11 1 0 -0.429576 -1.165885 1.190255 12 6 0 -1.930020 -0.344928 -0.088260 13 6 0 -2.823369 0.617867 -0.004076 14 1 0 -2.154562 -1.232894 -0.654921 15 1 0 -3.780531 0.546446 -0.484687 16 1 0 -2.633330 1.520086 0.547718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3869637 1.4208566 1.3762899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2352423060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003574 -0.000098 -0.000096 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692594188 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228442 -0.000159239 0.000549807 2 1 -0.000101762 -0.000099883 -0.000105941 3 1 -0.000143942 -0.000009058 -0.000053422 4 6 -0.000294806 0.000961171 -0.000212018 5 1 -0.000124502 -0.000136600 0.000150630 6 6 -0.000197759 -0.000711333 -0.000446454 7 1 0.000059152 0.000074852 -0.000005665 8 1 0.000083165 -0.000146654 0.000204896 9 6 0.000396030 0.000091519 -0.000109215 10 1 0.000026365 0.000036716 -0.000001840 11 1 -0.000115938 0.000015082 -0.000064133 12 6 0.000250193 0.000057978 0.000189410 13 6 0.000325984 -0.000207188 0.000224169 14 1 -0.000145083 0.000096886 -0.000073069 15 1 -0.000101602 0.000097793 -0.000123358 16 1 -0.000143938 0.000037956 -0.000123797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961171 RMS 0.000249089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799624 RMS 0.000173462 Search for a local minimum. Step number 8 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 6 7 8 DE= -6.31D-05 DEPred=-7.23D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 3.6925D+00 2.5047D-01 Trust test= 8.73D-01 RLast= 8.35D-02 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00240 0.00253 0.01623 0.02069 Eigenvalues --- 0.02505 0.02738 0.03065 0.03955 0.04165 Eigenvalues --- 0.04466 0.05368 0.05440 0.08939 0.09182 Eigenvalues --- 0.12666 0.13582 0.15548 0.15998 0.16003 Eigenvalues --- 0.16029 0.16146 0.16426 0.20951 0.22075 Eigenvalues --- 0.22230 0.23791 0.28215 0.28504 0.33988 Eigenvalues --- 0.36982 0.37191 0.37210 0.37230 0.37230 Eigenvalues --- 0.37233 0.37243 0.37315 0.37481 0.37589 Eigenvalues --- 0.53444 0.57129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.83907761D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87398 0.13188 -0.04334 0.03747 Iteration 1 RMS(Cart)= 0.00769728 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 0.00002 -0.00002 0.00015 0.00013 2.02845 R2 2.03081 -0.00003 0.00005 -0.00023 -0.00019 2.03062 R3 2.48687 0.00008 0.00006 -0.00006 0.00000 2.48687 R4 2.03600 -0.00019 -0.00007 -0.00045 -0.00052 2.03548 R5 2.85237 -0.00051 -0.00003 -0.00103 -0.00106 2.85131 R6 2.05350 0.00007 -0.00012 0.00033 0.00021 2.05371 R7 2.04722 0.00025 -0.00002 0.00058 0.00057 2.04779 R8 2.93544 -0.00045 0.00012 -0.00172 -0.00161 2.93384 R9 2.04778 -0.00003 -0.00001 -0.00008 -0.00009 2.04768 R10 2.05379 0.00007 -0.00005 0.00008 0.00004 2.05382 R11 2.85115 -0.00003 0.00001 0.00015 0.00015 2.85130 R12 2.48708 0.00000 0.00000 0.00006 0.00006 2.48714 R13 2.03530 0.00002 -0.00001 -0.00003 -0.00004 2.03526 R14 2.02849 -0.00004 0.00000 -0.00011 -0.00011 2.02838 R15 2.03055 0.00005 0.00001 0.00012 0.00012 2.03067 A1 2.03026 0.00002 -0.00011 0.00030 0.00018 2.03045 A2 2.12591 0.00009 0.00007 0.00036 0.00042 2.12632 A3 2.12699 -0.00010 0.00003 -0.00059 -0.00058 2.12641 A4 2.08641 0.00053 0.00018 0.00199 0.00217 2.08858 A5 2.18113 -0.00080 -0.00047 -0.00278 -0.00324 2.17789 A6 2.01553 0.00027 0.00022 0.00082 0.00105 2.01658 A7 1.91407 -0.00005 0.00030 -0.00212 -0.00182 1.91225 A8 1.92435 0.00011 -0.00003 0.00163 0.00159 1.92594 A9 1.94381 -0.00016 -0.00034 0.00054 0.00019 1.94400 A10 1.88021 -0.00004 0.00007 -0.00073 -0.00067 1.87954 A11 1.89875 0.00004 -0.00006 -0.00039 -0.00044 1.89830 A12 1.90134 0.00011 0.00008 0.00103 0.00111 1.90245 A13 1.90238 -0.00001 -0.00032 0.00039 0.00007 1.90245 A14 1.89702 0.00019 0.00012 0.00107 0.00119 1.89821 A15 1.94449 -0.00022 -0.00046 -0.00006 -0.00052 1.94397 A16 1.87987 -0.00006 -0.00001 -0.00028 -0.00029 1.87958 A17 1.92510 0.00012 0.00008 0.00002 0.00010 1.92520 A18 1.91361 -0.00002 0.00060 -0.00112 -0.00052 1.91309 A19 2.17792 -0.00010 -0.00017 -0.00023 -0.00040 2.17751 A20 2.01616 0.00007 0.00014 0.00032 0.00046 2.01661 A21 2.08894 0.00003 0.00009 -0.00009 0.00000 2.08894 A22 2.12698 -0.00003 0.00006 -0.00023 -0.00015 2.12683 A23 2.12591 0.00002 -0.00003 0.00004 0.00003 2.12594 A24 2.03029 0.00001 -0.00007 0.00019 0.00013 2.03042 D1 0.00563 -0.00012 0.00103 -0.00538 -0.00436 0.00128 D2 3.12975 -0.00017 -0.00210 -0.00348 -0.00558 3.12417 D3 3.13930 0.00014 0.00002 0.00550 0.00552 -3.13837 D4 -0.01978 0.00009 -0.00310 0.00740 0.00430 -0.01548 D5 2.17485 0.00003 0.00777 -0.00765 0.00012 2.17497 D6 0.10727 0.00005 0.00753 -0.00644 0.00109 0.10836 D7 -2.00562 -0.00005 0.00768 -0.00920 -0.00153 -2.00714 D8 -0.98359 -0.00001 0.00476 -0.00580 -0.00104 -0.98463 D9 -3.05117 0.00001 0.00452 -0.00459 -0.00007 -3.05124 D10 1.11913 -0.00010 0.00467 -0.00736 -0.00269 1.11644 D11 1.05786 0.00012 0.00080 0.00973 0.01052 1.06838 D12 -0.98653 0.00009 0.00092 0.00925 0.01016 -0.97637 D13 -3.09696 0.00013 0.00039 0.00997 0.01036 -3.08660 D14 -3.11361 -0.00002 0.00092 0.00716 0.00808 -3.10554 D15 1.12518 -0.00006 0.00104 0.00668 0.00772 1.13290 D16 -0.98524 -0.00002 0.00051 0.00740 0.00791 -0.97733 D17 -1.06843 0.00001 0.00101 0.00664 0.00765 -1.06077 D18 -3.11282 -0.00002 0.00113 0.00616 0.00729 -3.10552 D19 1.05994 0.00002 0.00060 0.00688 0.00749 1.06743 D20 -2.02115 0.00003 0.00316 0.00735 0.01051 -2.01064 D21 1.10016 0.00013 0.00644 0.00749 0.01393 1.11409 D22 0.09402 -0.00004 0.00251 0.00781 0.01032 0.10434 D23 -3.06786 0.00006 0.00579 0.00795 0.01374 -3.05412 D24 2.16135 -0.00005 0.00292 0.00679 0.00970 2.17105 D25 -1.00053 0.00005 0.00620 0.00693 0.01312 -0.98741 D26 3.12320 0.00021 0.00437 -0.00082 0.00355 3.12675 D27 -0.01552 -0.00011 -0.00038 -0.00080 -0.00119 -0.01670 D28 0.00268 0.00011 0.00097 -0.00097 -0.00001 0.00267 D29 -3.13604 -0.00021 -0.00379 -0.00095 -0.00474 -3.14078 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.021324 0.001800 NO RMS Displacement 0.007703 0.001200 NO Predicted change in Energy=-8.499748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.574393 -7.000377 -0.062283 2 1 0 4.178603 -6.920809 -0.945917 3 1 0 3.665976 -7.913187 0.497240 4 6 0 2.764329 -6.033893 0.313944 5 1 0 2.697733 -5.134509 -0.275026 6 6 0 1.871125 -6.083473 1.528998 7 1 0 2.075395 -5.226989 2.166016 8 1 0 2.070135 -6.978426 2.106699 9 6 0 0.370915 -6.062573 1.129937 10 1 0 0.154650 -6.934921 0.524626 11 1 0 0.183698 -5.182695 0.520038 12 6 0 -0.521508 -6.034912 2.346254 13 6 0 -1.352854 -6.995939 2.689051 14 1 0 -0.436140 -5.157535 2.965031 15 1 0 -1.957603 -6.933160 3.573620 16 1 0 -1.464541 -7.886016 2.097426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073411 0.000000 3 H 1.074558 1.824912 0.000000 4 C 1.315994 2.091421 2.092441 0.000000 5 H 2.072499 2.415354 3.042193 1.077132 0.000000 6 C 2.504797 3.485798 2.762945 1.508850 2.199618 7 H 3.218263 4.120272 3.539833 2.134455 2.520823 8 H 2.639651 3.710448 2.451703 2.141966 3.076772 9 C 3.544451 4.420885 3.831776 2.528853 2.872161 10 H 3.470358 4.284261 3.645156 2.768874 3.216862 11 H 3.890999 4.596665 4.425196 2.725192 2.637200 12 C 4.848667 5.806397 4.947908 3.863549 4.247982 13 C 5.643369 6.619339 5.552840 4.849522 5.353311 14 H 5.352109 6.300833 5.523673 4.247266 4.507734 15 H 6.620218 7.620984 6.484536 5.807824 6.302332 16 H 5.553338 6.483721 5.374341 4.949193 5.524840 6 7 8 9 10 6 C 0.000000 7 H 1.086777 0.000000 8 H 1.083643 1.752449 0.000000 9 C 1.552520 2.162618 2.163377 0.000000 10 H 2.163333 3.049665 2.484739 1.083588 0.000000 11 H 2.162593 2.507932 3.049719 1.086836 1.752473 12 C 2.528825 2.725643 2.768432 1.508845 2.141386 13 C 3.545752 3.893024 3.472217 2.504673 2.638376 14 H 2.871067 2.636485 3.214621 2.199546 3.076315 15 H 4.422851 4.599722 4.286792 3.485901 3.709175 16 H 3.833920 4.427898 3.649348 2.762224 2.449502 11 12 13 14 15 11 H 0.000000 12 C 2.135101 0.000000 13 C 3.217680 1.316138 0.000000 14 H 2.522464 1.077016 2.072742 0.000000 15 H 4.119911 2.091805 1.073371 2.416211 0.000000 16 H 3.537343 2.092323 1.074584 3.042197 1.824882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821395 0.617367 0.001159 2 1 0 3.779294 0.547744 0.480524 3 1 0 2.629641 1.518255 -0.552292 4 6 0 1.929968 -0.346793 0.088304 5 1 0 2.157893 -1.233982 0.655011 6 6 0 0.558267 -0.310159 -0.539168 7 1 0 0.425972 -1.180892 -1.175885 8 1 0 0.451488 0.571302 -1.160382 9 6 0 -0.557900 -0.306331 0.539940 10 1 0 -0.451508 0.579794 1.154452 11 1 0 -0.425134 -1.172245 1.183197 12 6 0 -1.929588 -0.346953 -0.087303 13 6 0 -2.821973 0.616801 -0.003371 14 1 0 -2.156877 -1.236869 -0.649756 15 1 0 -3.780899 0.544102 -0.480131 16 1 0 -2.630883 1.519197 0.547899 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4196699 1.4217956 1.3772887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2910711590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003832 -0.000094 0.000057 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692601351 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188624 -0.000237779 -0.000305445 2 1 0.000122229 0.000012686 0.000097414 3 1 0.000098854 0.000055112 0.000105360 4 6 -0.000071232 0.000109302 0.000003715 5 1 -0.000025377 -0.000029662 0.000079029 6 6 0.000018492 0.000051707 -0.000008658 7 1 -0.000034448 0.000026117 0.000115097 8 1 0.000024874 0.000003621 -0.000053434 9 6 0.000058278 -0.000011608 0.000030407 10 1 0.000009919 -0.000008400 -0.000026545 11 1 -0.000018475 0.000014102 -0.000027749 12 6 -0.000092202 0.000019332 -0.000025842 13 6 0.000115298 -0.000026663 0.000030786 14 1 0.000036043 0.000007637 0.000009961 15 1 -0.000026570 0.000005287 -0.000009004 16 1 -0.000027058 0.000009209 -0.000015090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305445 RMS 0.000080992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174169 RMS 0.000051223 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -7.16D-06 DEPred=-8.50D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 3.6925D+00 1.2448D-01 Trust test= 8.43D-01 RLast= 4.15D-02 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00230 0.00242 0.01633 0.02159 Eigenvalues --- 0.02619 0.02784 0.03457 0.03948 0.04303 Eigenvalues --- 0.04942 0.05365 0.05436 0.08932 0.09206 Eigenvalues --- 0.12875 0.13529 0.15599 0.15787 0.15998 Eigenvalues --- 0.16010 0.16133 0.16463 0.20554 0.22084 Eigenvalues --- 0.22212 0.23028 0.27725 0.28508 0.32748 Eigenvalues --- 0.36975 0.37158 0.37207 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37288 0.37406 0.37567 Eigenvalues --- 0.53423 0.57519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.85585184D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82174 0.14805 0.03687 -0.01635 0.00969 Iteration 1 RMS(Cart)= 0.00180122 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00001 -0.00003 0.00003 0.00000 2.02845 R2 2.03062 0.00002 0.00004 -0.00002 0.00002 2.03064 R3 2.48687 0.00017 0.00002 0.00029 0.00030 2.48717 R4 2.03548 -0.00007 0.00009 -0.00028 -0.00019 2.03530 R5 2.85131 -0.00002 0.00016 -0.00026 -0.00010 2.85121 R6 2.05371 0.00008 -0.00007 0.00028 0.00022 2.05393 R7 2.04779 -0.00003 -0.00011 0.00012 0.00001 2.04780 R8 2.93384 -0.00004 0.00030 -0.00060 -0.00030 2.93354 R9 2.04768 0.00002 0.00002 0.00002 0.00004 2.04772 R10 2.05382 0.00003 -0.00002 0.00011 0.00010 2.05392 R11 2.85130 -0.00001 -0.00003 0.00004 0.00001 2.85131 R12 2.48714 -0.00003 -0.00001 -0.00003 -0.00004 2.48710 R13 2.03526 0.00001 0.00000 0.00004 0.00004 2.03531 R14 2.02838 0.00001 0.00002 -0.00001 0.00001 2.02839 R15 2.03067 0.00000 -0.00003 0.00005 0.00003 2.03070 A1 2.03045 -0.00002 -0.00006 -0.00004 -0.00010 2.03035 A2 2.12632 0.00008 -0.00009 0.00061 0.00051 2.12684 A3 2.12641 -0.00006 0.00014 -0.00056 -0.00042 2.12599 A4 2.08858 0.00009 -0.00035 0.00091 0.00056 2.08914 A5 2.17789 -0.00006 0.00053 -0.00099 -0.00046 2.17743 A6 2.01658 -0.00003 -0.00019 0.00010 -0.00009 2.01649 A7 1.91225 0.00010 0.00035 0.00032 0.00068 1.91292 A8 1.92594 -0.00004 -0.00032 -0.00007 -0.00039 1.92555 A9 1.94400 -0.00007 -0.00008 -0.00011 -0.00019 1.94381 A10 1.87954 -0.00002 0.00015 -0.00030 -0.00015 1.87939 A11 1.89830 -0.00002 0.00007 -0.00007 0.00000 1.89830 A12 1.90245 0.00005 -0.00016 0.00022 0.00006 1.90252 A13 1.90245 0.00000 -0.00010 -0.00002 -0.00012 1.90233 A14 1.89821 0.00003 -0.00018 0.00045 0.00027 1.89848 A15 1.94397 -0.00004 -0.00002 -0.00010 -0.00012 1.94385 A16 1.87958 -0.00001 0.00006 -0.00021 -0.00015 1.87943 A17 1.92520 0.00003 0.00002 0.00001 0.00002 1.92522 A18 1.91309 0.00001 0.00022 -0.00012 0.00010 1.91319 A19 2.17751 -0.00002 0.00004 -0.00013 -0.00009 2.17742 A20 2.01661 -0.00001 -0.00005 -0.00002 -0.00008 2.01653 A21 2.08894 0.00003 0.00003 0.00013 0.00015 2.08909 A22 2.12683 0.00001 0.00004 -0.00004 0.00001 2.12683 A23 2.12594 0.00000 -0.00001 0.00004 0.00003 2.12597 A24 2.03042 -0.00001 -0.00004 -0.00001 -0.00004 2.03037 D1 0.00128 0.00012 0.00108 0.00156 0.00264 0.00392 D2 3.12417 0.00013 0.00062 0.00278 0.00340 3.12757 D3 -3.13837 -0.00014 -0.00097 -0.00272 -0.00369 3.14112 D4 -0.01548 -0.00012 -0.00143 -0.00150 -0.00293 -0.01841 D5 2.17497 -0.00001 0.00113 -0.00407 -0.00294 2.17203 D6 0.10836 -0.00003 0.00093 -0.00385 -0.00293 0.10544 D7 -2.00714 -0.00001 0.00140 -0.00401 -0.00261 -2.00976 D8 -0.98463 0.00001 0.00068 -0.00288 -0.00220 -0.98683 D9 -3.05124 -0.00001 0.00048 -0.00267 -0.00219 -3.05343 D10 1.11644 0.00001 0.00096 -0.00283 -0.00187 1.11457 D11 1.06838 -0.00005 -0.00169 0.00209 0.00040 1.06878 D12 -0.97637 -0.00004 -0.00162 0.00210 0.00049 -0.97588 D13 -3.08660 -0.00004 -0.00175 0.00202 0.00026 -3.08634 D14 -3.10554 0.00002 -0.00126 0.00238 0.00112 -3.10442 D15 1.13290 0.00003 -0.00118 0.00239 0.00121 1.13411 D16 -0.97733 0.00002 -0.00132 0.00230 0.00099 -0.97635 D17 -1.06077 0.00002 -0.00113 0.00210 0.00097 -1.05980 D18 -3.10552 0.00002 -0.00105 0.00211 0.00106 -3.10446 D19 1.06743 0.00002 -0.00119 0.00203 0.00084 1.06827 D20 -2.01064 0.00002 -0.00145 0.00431 0.00286 -2.00777 D21 1.11409 0.00000 -0.00102 0.00222 0.00121 1.11530 D22 0.10434 0.00001 -0.00157 0.00422 0.00265 0.10698 D23 -3.05412 -0.00002 -0.00114 0.00213 0.00099 -3.05313 D24 2.17105 0.00001 -0.00135 0.00390 0.00254 2.17359 D25 -0.98741 -0.00001 -0.00092 0.00180 0.00088 -0.98653 D26 3.12675 0.00001 0.00070 -0.00082 -0.00012 3.12663 D27 -0.01670 -0.00004 0.00021 -0.00183 -0.00162 -0.01832 D28 0.00267 0.00003 0.00025 0.00135 0.00160 0.00428 D29 -3.14078 -0.00002 -0.00024 0.00034 0.00010 -3.14067 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004341 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-1.236275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.574213 -7.000666 -0.062483 2 1 0 4.180826 -6.920488 -0.944414 3 1 0 3.668252 -7.911741 0.499474 4 6 0 2.763235 -6.034472 0.313074 5 1 0 2.695987 -5.135160 -0.275752 6 6 0 1.870365 -6.084531 1.528287 7 1 0 2.075416 -5.229286 2.166916 8 1 0 2.068729 -6.980610 2.104473 9 6 0 0.370289 -6.061676 1.129447 10 1 0 0.153110 -6.933387 0.523512 11 1 0 0.183711 -5.181221 0.520093 12 6 0 -0.521826 -6.034120 2.345998 13 6 0 -1.351841 -6.995943 2.689713 14 1 0 -0.436151 -5.156800 2.964854 15 1 0 -1.956383 -6.933333 3.574442 16 1 0 -1.463626 -7.885980 2.098020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 H 1.074568 1.824863 0.000000 4 C 1.316153 2.091857 2.092353 0.000000 5 H 2.072891 2.416455 3.042315 1.077034 0.000000 6 C 2.504586 3.485872 2.762165 1.508795 2.199434 7 H 3.217825 4.119865 3.537380 2.134982 2.522021 8 H 2.638671 3.709485 2.449796 2.141640 3.076460 9 C 3.545072 4.422517 3.833559 2.528517 2.870869 10 H 3.471579 4.286895 3.648832 2.768589 3.215380 11 H 3.891694 4.598561 4.426985 2.724856 2.635721 12 C 4.848973 5.807530 4.948927 3.863212 4.246884 13 C 5.642749 6.619893 5.553123 4.848370 5.351767 14 H 5.352349 6.301544 5.523942 4.247154 4.506915 15 H 6.619611 7.621388 6.484538 5.806829 6.300949 16 H 5.552601 6.484476 5.375146 4.947774 5.523060 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.083650 1.752450 0.000000 9 C 1.552361 2.162562 2.163288 0.000000 10 H 2.163121 3.049589 2.484203 1.083607 0.000000 11 H 2.162689 2.508562 3.049812 1.086888 1.752437 12 C 2.528591 2.724976 2.768602 1.508849 2.141420 13 C 3.544319 3.891078 3.470309 2.504599 2.638413 14 H 2.871311 2.636272 3.215737 2.199515 3.076303 15 H 4.421676 4.597859 4.285390 3.485855 3.709196 16 H 3.832142 4.425787 3.646542 2.762148 2.449561 11 12 13 14 15 11 H 0.000000 12 C 2.135216 0.000000 13 C 3.218445 1.316119 0.000000 14 H 2.522237 1.077039 2.072834 0.000000 15 H 4.120551 2.091796 1.073376 2.416355 0.000000 16 H 3.538261 2.092335 1.074598 3.042290 1.824874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821554 0.617028 0.003032 2 1 0 3.780773 0.544767 0.479357 3 1 0 2.630873 1.518202 -0.550342 4 6 0 1.929463 -0.346952 0.087753 5 1 0 2.156639 -1.236206 0.651330 6 6 0 0.557899 -0.307234 -0.539699 7 1 0 0.425232 -1.174368 -1.181427 8 1 0 0.451395 0.577702 -1.156014 9 6 0 -0.558112 -0.309126 0.539347 10 1 0 -0.451943 0.574078 1.158123 11 1 0 -0.425149 -1.178035 1.178599 12 6 0 -1.929740 -0.347038 -0.088207 13 6 0 -2.821193 0.617357 -0.002049 14 1 0 -2.157064 -1.234764 -0.654140 15 1 0 -3.780096 0.546788 -0.479186 16 1 0 -2.629890 1.517626 0.552640 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4194241 1.4220217 1.3775176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2981103597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001794 -0.000001 0.000060 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602228 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061534 0.000105637 0.000036048 2 1 -0.000038982 -0.000021822 -0.000006251 3 1 -0.000039806 -0.000030449 -0.000017596 4 6 0.000078320 -0.000066752 -0.000004442 5 1 -0.000024958 -0.000016056 -0.000017057 6 6 0.000015687 0.000051978 0.000034429 7 1 -0.000001367 -0.000006459 0.000010599 8 1 -0.000008762 0.000013354 -0.000028443 9 6 -0.000059893 -0.000018453 -0.000006699 10 1 0.000000579 -0.000003774 -0.000016412 11 1 0.000007233 -0.000004055 0.000007597 12 6 0.000039388 -0.000029604 0.000036807 13 6 -0.000026907 0.000028004 -0.000031133 14 1 -0.000011970 0.000007745 -0.000015894 15 1 0.000007391 -0.000014490 0.000014180 16 1 0.000002512 0.000005199 0.000004264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105637 RMS 0.000032227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054625 RMS 0.000016484 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -8.77D-07 DEPred=-1.24D-06 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 3.6925D+00 3.2454D-02 Trust test= 7.09D-01 RLast= 1.08D-02 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00235 0.00258 0.01721 0.02152 Eigenvalues --- 0.02622 0.02772 0.03828 0.04139 0.04564 Eigenvalues --- 0.05118 0.05361 0.05418 0.08941 0.09201 Eigenvalues --- 0.12775 0.13507 0.15339 0.15637 0.15998 Eigenvalues --- 0.16020 0.16128 0.16444 0.20342 0.22086 Eigenvalues --- 0.22228 0.22850 0.28038 0.28508 0.32913 Eigenvalues --- 0.36961 0.37062 0.37199 0.37229 0.37230 Eigenvalues --- 0.37233 0.37241 0.37254 0.37496 0.37562 Eigenvalues --- 0.53392 0.57921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.25494333D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74224 0.21559 0.02974 0.01334 -0.00091 Iteration 1 RMS(Cart)= 0.00107255 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00002 -0.00001 -0.00004 -0.00005 2.02840 R2 2.03064 0.00001 0.00001 0.00002 0.00003 2.03067 R3 2.48717 -0.00005 -0.00005 0.00000 -0.00005 2.48712 R4 2.03530 0.00000 0.00007 -0.00008 0.00000 2.03529 R5 2.85121 0.00003 0.00006 -0.00002 0.00004 2.85125 R6 2.05393 0.00000 -0.00007 0.00008 0.00000 2.05393 R7 2.04780 -0.00003 -0.00003 -0.00004 -0.00007 2.04773 R8 2.93354 0.00004 0.00017 -0.00005 0.00013 2.93366 R9 2.04772 0.00001 -0.00001 0.00003 0.00003 2.04775 R10 2.05392 -0.00001 -0.00002 0.00000 -0.00002 2.05390 R11 2.85131 0.00000 -0.00002 0.00000 -0.00002 2.85129 R12 2.48710 -0.00001 0.00001 -0.00002 -0.00001 2.48710 R13 2.03531 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02839 0.00001 0.00000 0.00001 0.00001 2.02840 R15 2.03070 -0.00001 -0.00001 -0.00001 -0.00002 2.03068 A1 2.03035 0.00000 0.00001 -0.00001 0.00000 2.03035 A2 2.12684 0.00001 -0.00013 0.00018 0.00005 2.12689 A3 2.12599 -0.00001 0.00011 -0.00016 -0.00005 2.12595 A4 2.08914 -0.00001 -0.00025 0.00025 0.00001 2.08915 A5 2.17743 0.00001 0.00026 -0.00022 0.00004 2.17747 A6 2.01649 -0.00001 -0.00002 -0.00004 -0.00006 2.01643 A7 1.91292 0.00001 -0.00007 0.00037 0.00030 1.91323 A8 1.92555 -0.00002 0.00004 -0.00034 -0.00029 1.92525 A9 1.94381 0.00001 -0.00003 0.00002 -0.00002 1.94380 A10 1.87939 0.00000 0.00010 -0.00005 0.00005 1.87943 A11 1.89830 0.00000 0.00000 0.00013 0.00013 1.89843 A12 1.90252 -0.00001 -0.00004 -0.00012 -0.00016 1.90235 A13 1.90233 0.00001 -0.00002 0.00006 0.00004 1.90237 A14 1.89848 -0.00001 -0.00012 0.00003 -0.00008 1.89839 A15 1.94385 -0.00001 0.00003 -0.00009 -0.00005 1.94379 A16 1.87943 0.00000 0.00005 -0.00005 0.00000 1.87943 A17 1.92522 0.00001 0.00001 0.00013 0.00013 1.92535 A18 1.91319 0.00001 0.00005 -0.00008 -0.00003 1.91315 A19 2.17742 0.00000 0.00004 -0.00005 -0.00001 2.17741 A20 2.01653 0.00000 0.00000 -0.00002 -0.00002 2.01652 A21 2.08909 0.00001 -0.00004 0.00007 0.00003 2.08912 A22 2.12683 0.00001 0.00000 0.00005 0.00005 2.12688 A23 2.12597 -0.00001 0.00000 -0.00003 -0.00003 2.12595 A24 2.03037 0.00000 0.00000 -0.00002 -0.00002 2.03036 D1 0.00392 -0.00002 -0.00036 0.00026 -0.00010 0.00381 D2 3.12757 -0.00005 -0.00091 -0.00007 -0.00097 3.12660 D3 3.14112 0.00005 0.00082 0.00056 0.00138 -3.14068 D4 -0.01841 0.00003 0.00028 0.00023 0.00051 -0.01790 D5 2.17203 0.00000 0.00059 -0.00059 0.00000 2.17203 D6 0.10544 0.00000 0.00049 -0.00055 -0.00007 0.10537 D7 -2.00976 0.00002 0.00053 -0.00018 0.00035 -2.00940 D8 -0.98683 -0.00002 0.00006 -0.00090 -0.00084 -0.98767 D9 -3.05343 -0.00002 -0.00004 -0.00086 -0.00090 -3.05433 D10 1.11457 0.00000 0.00000 -0.00048 -0.00048 1.11409 D11 1.06878 -0.00002 -0.00049 -0.00105 -0.00153 1.06725 D12 -0.97588 -0.00002 -0.00047 -0.00104 -0.00151 -0.97739 D13 -3.08634 -0.00001 -0.00047 -0.00090 -0.00138 -3.08771 D14 -3.10442 0.00000 -0.00059 -0.00049 -0.00108 -3.10550 D15 1.13411 0.00000 -0.00057 -0.00048 -0.00105 1.13306 D16 -0.97635 0.00001 -0.00057 -0.00035 -0.00092 -0.97727 D17 -1.05980 0.00000 -0.00049 -0.00055 -0.00104 -1.06085 D18 -3.10446 0.00000 -0.00048 -0.00054 -0.00102 -3.10548 D19 1.06827 0.00000 -0.00048 -0.00041 -0.00089 1.06738 D20 -2.00777 -0.00001 -0.00137 -0.00002 -0.00139 -2.00916 D21 1.11530 0.00000 -0.00091 0.00012 -0.00079 1.11451 D22 0.10698 -0.00001 -0.00137 0.00008 -0.00129 0.10569 D23 -3.05313 0.00000 -0.00091 0.00022 -0.00069 -3.05382 D24 2.17359 0.00000 -0.00128 0.00005 -0.00123 2.17236 D25 -0.98653 0.00001 -0.00081 0.00019 -0.00062 -0.98715 D26 3.12663 -0.00001 0.00022 -0.00035 -0.00013 3.12650 D27 -0.01832 0.00001 0.00043 -0.00009 0.00033 -0.01799 D28 0.00428 -0.00002 -0.00026 -0.00049 -0.00076 0.00352 D29 -3.14067 0.00000 -0.00005 -0.00024 -0.00029 -3.14097 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-1.546821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.574147 -7.000991 -0.062013 2 1 0 4.179959 -6.921940 -0.944565 3 1 0 3.667833 -7.911841 0.500403 4 6 0 2.763340 -6.034465 0.312961 5 1 0 2.695459 -5.135920 -0.276958 6 6 0 1.870656 -6.083479 1.528377 7 1 0 2.075680 -5.227863 2.166522 8 1 0 2.069187 -6.979219 2.104961 9 6 0 0.370456 -6.061277 1.129707 10 1 0 0.153663 -6.932811 0.523355 11 1 0 0.183402 -5.180624 0.520801 12 6 0 -0.521458 -6.034609 2.346412 13 6 0 -1.351990 -6.996341 2.689121 14 1 0 -0.435579 -5.157794 2.965951 15 1 0 -1.956304 -6.934504 3.574069 16 1 0 -1.464144 -7.885735 2.096550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074586 1.824859 0.000000 4 C 1.316126 2.091839 2.092315 0.000000 5 H 2.072869 2.416465 3.042292 1.077031 0.000000 6 C 2.504606 3.485877 2.762152 1.508815 2.199410 7 H 3.218036 4.120285 3.537604 2.135222 2.522534 8 H 2.638400 3.709211 2.449502 2.141419 3.076282 9 C 3.544982 4.422178 3.833184 2.528574 2.870650 10 H 3.470881 4.285553 3.648070 2.767979 3.214039 11 H 3.892372 4.599124 4.427326 2.725495 2.636067 12 C 4.848545 5.806997 4.947920 3.863266 4.247149 13 C 5.642303 6.619038 5.552229 4.848431 5.351695 14 H 5.351995 6.301392 5.522834 4.247351 4.507809 15 H 6.619018 7.620494 6.483327 5.806887 6.301128 16 H 5.552166 6.483300 5.374528 4.947728 5.522438 6 7 8 9 10 6 C 0.000000 7 H 1.086895 0.000000 8 H 1.083612 1.752450 0.000000 9 C 1.552428 2.162719 2.163198 0.000000 10 H 2.163215 3.049753 2.484525 1.083620 0.000000 11 H 2.162679 2.508255 3.049704 1.086879 1.752441 12 C 2.528593 2.725496 2.768037 1.508839 2.141517 13 C 3.544868 3.892242 3.470733 2.504583 2.638479 14 H 2.870929 2.636365 3.214459 2.199492 3.076388 15 H 4.422072 4.598990 4.285424 3.485863 3.709288 16 H 3.832994 4.427136 3.647776 2.762099 2.449552 11 12 13 14 15 11 H 0.000000 12 C 2.135175 0.000000 13 C 3.218053 1.316116 0.000000 14 H 2.522383 1.077036 2.072848 0.000000 15 H 4.120301 2.091825 1.073383 2.416425 0.000000 16 H 3.537657 2.092309 1.074589 3.042279 1.824863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821190 0.617545 0.002254 2 1 0 3.779994 0.546966 0.479611 3 1 0 2.629952 1.517921 -0.552261 4 6 0 1.929586 -0.346726 0.088335 5 1 0 2.156767 -1.234607 0.654068 6 6 0 0.558113 -0.308772 -0.539474 7 1 0 0.425742 -1.176923 -1.179891 8 1 0 0.451540 0.575189 -1.157107 9 6 0 -0.558141 -0.308991 0.539418 10 1 0 -0.451517 0.574667 1.157489 11 1 0 -0.425793 -1.177448 1.179396 12 6 0 -1.929634 -0.346734 -0.088417 13 6 0 -2.821111 0.617624 -0.002143 14 1 0 -2.157031 -1.234552 -0.654172 15 1 0 -3.779893 0.547285 -0.479575 16 1 0 -2.629785 1.517839 0.552607 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4122497 1.4221519 1.3775910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979240904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 0.000008 -0.000015 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602368 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011928 0.000017046 0.000003792 2 1 -0.000003330 -0.000002217 -0.000000677 3 1 0.000004956 0.000000826 0.000004960 4 6 0.000004002 -0.000004959 -0.000022796 5 1 0.000013150 0.000004813 -0.000000824 6 6 0.000010601 -0.000010701 0.000015816 7 1 -0.000003186 -0.000005798 -0.000009766 8 1 -0.000003600 -0.000002862 0.000009464 9 6 -0.000011032 0.000010421 -0.000002119 10 1 0.000000161 -0.000000973 0.000004141 11 1 0.000001757 0.000001392 -0.000003550 12 6 -0.000008732 -0.000006923 -0.000000336 13 6 0.000004923 0.000004444 0.000003356 14 1 0.000005553 -0.000003035 -0.000000410 15 1 -0.000004218 -0.000000323 -0.000002321 16 1 0.000000922 -0.000001153 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022796 RMS 0.000007238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020143 RMS 0.000004954 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -1.40D-07 DEPred=-1.55D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 5.02D-03 DXMaxT set to 2.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00234 0.00255 0.01785 0.02240 Eigenvalues --- 0.02613 0.02806 0.03891 0.04181 0.04851 Eigenvalues --- 0.05109 0.05359 0.05423 0.08914 0.09200 Eigenvalues --- 0.12828 0.13518 0.15369 0.15674 0.15996 Eigenvalues --- 0.16003 0.16128 0.16426 0.20302 0.22134 Eigenvalues --- 0.22237 0.22833 0.27824 0.28507 0.32977 Eigenvalues --- 0.36959 0.37121 0.37166 0.37218 0.37230 Eigenvalues --- 0.37232 0.37236 0.37249 0.37508 0.37752 Eigenvalues --- 0.53389 0.57579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.96473038D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79290 0.14967 0.04697 0.00786 0.00260 Iteration 1 RMS(Cart)= 0.00013470 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R2 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R3 2.48712 -0.00002 0.00000 -0.00003 -0.00003 2.48708 R4 2.03529 0.00000 0.00002 -0.00001 0.00001 2.03530 R5 2.85125 0.00002 0.00001 0.00005 0.00005 2.85130 R6 2.05393 -0.00001 -0.00002 -0.00001 -0.00002 2.05391 R7 2.04773 0.00001 0.00001 0.00000 0.00001 2.04774 R8 2.93366 0.00001 0.00001 0.00003 0.00004 2.93370 R9 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04774 R10 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85129 0.00000 0.00000 0.00000 0.00001 2.85130 R12 2.48710 0.00000 0.00000 -0.00001 -0.00001 2.48709 R13 2.03530 0.00000 0.00000 -0.00001 0.00000 2.03530 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03035 A2 2.12689 0.00000 -0.00004 0.00004 0.00001 2.12689 A3 2.12595 0.00000 0.00004 -0.00004 0.00000 2.12595 A4 2.08915 0.00000 -0.00006 0.00003 -0.00003 2.08911 A5 2.17747 -0.00001 0.00005 -0.00006 -0.00001 2.17745 A6 2.01643 0.00001 0.00001 0.00004 0.00005 2.01648 A7 1.91323 0.00000 -0.00007 0.00003 -0.00004 1.91319 A8 1.92525 0.00001 0.00007 0.00002 0.00009 1.92534 A9 1.94380 0.00000 0.00000 0.00001 0.00000 1.94380 A10 1.87943 0.00000 0.00001 -0.00001 0.00000 1.87943 A11 1.89843 0.00000 -0.00003 -0.00002 -0.00005 1.89838 A12 1.90235 0.00000 0.00002 -0.00002 0.00000 1.90235 A13 1.90237 0.00000 -0.00001 -0.00001 -0.00002 1.90235 A14 1.89839 0.00000 -0.00001 0.00000 -0.00001 1.89839 A15 1.94379 0.00000 0.00002 -0.00002 0.00000 1.94379 A16 1.87943 0.00000 0.00001 0.00000 0.00001 1.87944 A17 1.92535 0.00000 -0.00003 0.00000 -0.00003 1.92533 A18 1.91315 0.00000 0.00002 0.00002 0.00004 1.91319 A19 2.17741 0.00000 0.00001 0.00001 0.00002 2.17743 A20 2.01652 -0.00001 0.00000 -0.00003 -0.00002 2.01649 A21 2.08912 0.00000 -0.00002 0.00002 0.00001 2.08913 A22 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A23 2.12595 0.00000 0.00000 -0.00001 0.00000 2.12594 A24 2.03036 0.00000 0.00000 -0.00002 -0.00001 2.03034 D1 0.00381 -0.00001 -0.00006 -0.00018 -0.00024 0.00357 D2 3.12660 0.00000 0.00001 -0.00007 -0.00006 3.12653 D3 -3.14068 -0.00001 -0.00011 -0.00013 -0.00024 -3.14092 D4 -0.01790 0.00000 -0.00005 -0.00002 -0.00006 -0.01796 D5 2.17203 0.00000 0.00017 -0.00012 0.00005 2.17207 D6 0.10537 0.00000 0.00015 -0.00013 0.00002 0.10539 D7 -2.00940 0.00000 0.00008 -0.00012 -0.00004 -2.00944 D8 -0.98767 0.00000 0.00023 -0.00001 0.00022 -0.98746 D9 -3.05433 0.00000 0.00022 -0.00002 0.00019 -3.05414 D10 1.11409 0.00000 0.00014 -0.00001 0.00013 1.11422 D11 1.06725 0.00001 0.00020 -0.00007 0.00013 1.06737 D12 -0.97739 0.00001 0.00020 -0.00007 0.00013 -0.97726 D13 -3.08771 0.00000 0.00017 -0.00009 0.00008 -3.08763 D14 -3.10550 0.00000 0.00008 -0.00004 0.00005 -3.10545 D15 1.13306 0.00000 0.00008 -0.00004 0.00005 1.13310 D16 -0.97727 0.00000 0.00006 -0.00005 0.00000 -0.97727 D17 -1.06085 0.00000 0.00010 -0.00008 0.00002 -1.06083 D18 -3.10548 0.00000 0.00010 -0.00008 0.00002 -3.10546 D19 1.06738 0.00000 0.00007 -0.00010 -0.00003 1.06735 D20 -2.00916 0.00000 -0.00001 -0.00018 -0.00019 -2.00935 D21 1.11451 0.00000 -0.00005 -0.00019 -0.00023 1.11428 D22 0.10569 0.00000 -0.00003 -0.00020 -0.00023 0.10547 D23 -3.05382 0.00000 -0.00007 -0.00020 -0.00027 -3.05409 D24 2.17236 0.00000 -0.00002 -0.00018 -0.00021 2.17216 D25 -0.98715 0.00000 -0.00006 -0.00019 -0.00025 -0.98740 D26 3.12650 0.00000 0.00006 0.00003 0.00009 3.12659 D27 -0.01799 0.00000 0.00002 0.00000 0.00002 -0.01796 D28 0.00352 0.00000 0.00010 0.00004 0.00013 0.00365 D29 -3.14097 0.00000 0.00006 0.00001 0.00007 -3.14090 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.947772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3306 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8615 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8077 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6993 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7597 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.533 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6199 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3089 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3713 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6837 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7721 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9967 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9976 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.77 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3712 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6835 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3146 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6156 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7566 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5379 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6977 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8612 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8077 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3309 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2185 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1409 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9478 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0253 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4479 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0372 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1303 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5894 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.0001 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8324 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1487 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.0001 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9129 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9318 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9194 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.782 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9309 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1564 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -115.1166 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 63.8568 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.0559 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -174.9708 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 124.4672 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -56.5595 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1352 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0306 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2016 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.574147 -7.000991 -0.062013 2 1 0 4.179959 -6.921940 -0.944565 3 1 0 3.667833 -7.911841 0.500403 4 6 0 2.763340 -6.034465 0.312961 5 1 0 2.695459 -5.135920 -0.276958 6 6 0 1.870656 -6.083479 1.528377 7 1 0 2.075680 -5.227863 2.166522 8 1 0 2.069187 -6.979219 2.104961 9 6 0 0.370456 -6.061277 1.129707 10 1 0 0.153663 -6.932811 0.523355 11 1 0 0.183402 -5.180624 0.520801 12 6 0 -0.521458 -6.034609 2.346412 13 6 0 -1.351990 -6.996341 2.689121 14 1 0 -0.435579 -5.157794 2.965951 15 1 0 -1.956304 -6.934504 3.574069 16 1 0 -1.464144 -7.885735 2.096550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074586 1.824859 0.000000 4 C 1.316126 2.091839 2.092315 0.000000 5 H 2.072869 2.416465 3.042292 1.077031 0.000000 6 C 2.504606 3.485877 2.762152 1.508815 2.199410 7 H 3.218036 4.120285 3.537604 2.135222 2.522534 8 H 2.638400 3.709211 2.449502 2.141419 3.076282 9 C 3.544982 4.422178 3.833184 2.528574 2.870650 10 H 3.470881 4.285553 3.648070 2.767979 3.214039 11 H 3.892372 4.599124 4.427326 2.725495 2.636067 12 C 4.848545 5.806997 4.947920 3.863266 4.247149 13 C 5.642303 6.619038 5.552229 4.848431 5.351695 14 H 5.351995 6.301392 5.522834 4.247351 4.507809 15 H 6.619018 7.620494 6.483327 5.806887 6.301128 16 H 5.552166 6.483300 5.374528 4.947728 5.522438 6 7 8 9 10 6 C 0.000000 7 H 1.086895 0.000000 8 H 1.083612 1.752450 0.000000 9 C 1.552428 2.162719 2.163198 0.000000 10 H 2.163215 3.049753 2.484525 1.083620 0.000000 11 H 2.162679 2.508255 3.049704 1.086879 1.752441 12 C 2.528593 2.725496 2.768037 1.508839 2.141517 13 C 3.544868 3.892242 3.470733 2.504583 2.638479 14 H 2.870929 2.636365 3.214459 2.199492 3.076388 15 H 4.422072 4.598990 4.285424 3.485863 3.709288 16 H 3.832994 4.427136 3.647776 2.762099 2.449552 11 12 13 14 15 11 H 0.000000 12 C 2.135175 0.000000 13 C 3.218053 1.316116 0.000000 14 H 2.522383 1.077036 2.072848 0.000000 15 H 4.120301 2.091825 1.073383 2.416425 0.000000 16 H 3.537657 2.092309 1.074589 3.042279 1.824863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821190 0.617545 0.002254 2 1 0 3.779994 0.546966 0.479611 3 1 0 2.629952 1.517921 -0.552261 4 6 0 1.929586 -0.346726 0.088335 5 1 0 2.156767 -1.234607 0.654068 6 6 0 0.558113 -0.308772 -0.539474 7 1 0 0.425742 -1.176923 -1.179891 8 1 0 0.451540 0.575189 -1.157107 9 6 0 -0.558141 -0.308991 0.539418 10 1 0 -0.451517 0.574667 1.157489 11 1 0 -0.425793 -1.177448 1.179396 12 6 0 -1.929634 -0.346734 -0.088417 13 6 0 -2.821111 0.617624 -0.002143 14 1 0 -2.157031 -1.234552 -0.654172 15 1 0 -3.779893 0.547285 -0.479575 16 1 0 -2.629785 1.517839 0.552607 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4122497 1.4221519 1.3775910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51609 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89316 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99923 1.01454 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10571 1.12083 1.12151 1.12707 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41350 Alpha virt. eigenvalues -- 1.45482 1.47144 1.62023 1.64192 1.73405 Alpha virt. eigenvalues -- 1.73434 1.79839 1.99834 2.14843 2.23392 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194351 0.396081 0.399767 0.545304 -0.040747 -0.079759 2 H 0.396081 0.466459 -0.021613 -0.051325 -0.002133 0.002631 3 H 0.399767 -0.021613 0.468200 -0.054732 0.002314 -0.001869 4 C 0.545304 -0.051325 -0.054732 5.269489 0.397883 0.272559 5 H -0.040747 -0.002133 0.002314 0.397883 0.460085 -0.040306 6 C -0.079759 0.002631 -0.001869 0.272559 -0.040306 5.464896 7 H 0.000965 -0.000062 0.000057 -0.048099 -0.000488 0.385502 8 H 0.001735 0.000057 0.002200 -0.047388 0.002135 0.389214 9 C 0.000819 -0.000068 0.000055 -0.081862 -0.000070 0.233683 10 H 0.000843 -0.000009 0.000054 0.000414 0.000191 -0.042666 11 H 0.000192 0.000000 0.000004 0.000339 0.001577 -0.050091 12 C -0.000035 0.000001 -0.000002 0.004570 -0.000063 -0.081859 13 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 14 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000965 0.001735 0.000819 0.000843 0.000192 -0.000035 2 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 3 H 0.000057 0.002200 0.000055 0.000054 0.000004 -0.000002 4 C -0.048099 -0.047388 -0.081862 0.000414 0.000339 0.004570 5 H -0.000488 0.002135 -0.000070 0.000191 0.001577 -0.000063 6 C 0.385502 0.389214 0.233683 -0.042666 -0.050091 -0.081859 7 H 0.512158 -0.022514 -0.050085 0.003074 -0.000965 0.000341 8 H -0.022514 0.488046 -0.042667 -0.001120 0.003075 0.000412 9 C -0.050085 -0.042667 5.464876 0.389218 0.385495 0.272581 10 H 0.003074 -0.001120 0.389218 0.488025 -0.022515 -0.047370 11 H -0.000965 0.003075 0.385495 -0.022515 0.512180 -0.048106 12 C 0.000341 0.000412 0.272581 -0.047370 -0.048106 5.269489 13 C 0.000192 0.000844 -0.079771 0.001735 0.000967 0.545283 14 H 0.001575 0.000191 -0.040292 0.002134 -0.000489 0.397888 15 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051327 16 H 0.000004 0.000055 -0.001869 0.002199 0.000057 -0.054732 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000035 -0.000063 0.000001 -0.000002 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000818 -0.000069 -0.000068 0.000055 7 H 0.000192 0.001575 0.000000 0.000004 8 H 0.000844 0.000191 -0.000009 0.000055 9 C -0.079771 -0.040292 0.002631 -0.001869 10 H 0.001735 0.002134 0.000057 0.002199 11 H 0.000967 -0.000489 -0.000062 0.000057 12 C 0.545283 0.397888 -0.051327 -0.054732 13 C 5.194370 -0.040750 0.396082 0.399770 14 H -0.040750 0.460068 -0.002133 0.002314 15 H 0.396082 -0.002133 0.466462 -0.021613 16 H 0.399770 0.002314 -0.021613 0.468199 Mulliken charges: 1 1 C -0.419517 2 H 0.209982 3 H 0.205564 4 C -0.207054 5 H 0.219619 6 C -0.452671 7 H 0.218345 8 H 0.225735 9 C -0.452674 10 H 0.225736 11 H 0.218340 12 C -0.207069 13 C -0.419504 14 H 0.219624 15 H 0.209979 16 H 0.205564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003971 4 C 0.012565 6 C -0.008591 9 C -0.008598 12 C 0.012555 13 C -0.003961 Electronic spatial extent (au): = 894.9063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2021 Z= 0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1300 ZZ= -40.7051 XY= 0.0003 XZ= 1.8705 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8798 ZZ= -1.6953 XY= 0.0003 XZ= 1.8705 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0812 ZZZ= 0.0001 XYY= -0.0001 XXY= 4.8070 XXZ= -0.0004 XZZ= -0.0012 YZZ= -0.7238 YYZ= 0.0002 XYZ= -5.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2372 YYYY= -120.6666 ZZZZ= -94.9172 XXXY= -0.0013 XXXZ= 41.5864 YYYX= 0.0031 YYYZ= -0.0003 ZZZX= 1.2359 ZZZY= 0.0025 XXYY= -185.2349 XXZZ= -198.6942 YYZZ= -33.6507 XXYZ= 0.0006 YYXZ= -1.9386 ZZXY= -0.0013 N-N= 2.132979240904D+02 E-N=-9.647765085928D+02 KE= 2.312829042672D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|JL8013|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_an ti||0,1|C,3.574147186,-7.0009914258,-0.0620126824|H,4.1799589138,-6.92 1939594,-0.9445649712|H,3.667832705,-7.911841092,0.5004026982|C,2.7633 401988,-6.0344649483,0.3129611304|H,2.6954591395,-5.1359199615,-0.2769 583928|C,1.8706560734,-6.0834786905,1.5283772062|H,2.0756799903,-5.227 8631689,2.1665221022|H,2.0691869443,-6.9792194845,2.1049611855|C,0.370 456029,-6.0612773162,1.1297067862|H,0.1536628402,-6.9328109836,0.52335 49385|H,0.183402032,-5.1806242821,0.5208012396|C,-0.5214582821,-6.0346 089919,2.3464124461|C,-1.3519899104,-6.9963410576,2.6891213394|H,-0.43 55792961,-5.1577943032,2.9659508903|H,-1.9563042334,-6.9345035759,3.57 40688249|H,-1.4641443901,-7.8857347639,2.0965499688||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6926024|RMSD=5.188e-009|RMSF=7.238e-006|Dipo le=0.0007701,0.0795014,0.0013198|Quadrupole=-1.5858289,1.3965144,0.189 3144,0.0505982,-1.2083871,0.0327913|PG=C01 [X(C6H10)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:10:54 2015.