Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. 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 13-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt hf/sto-3g 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; 3/6=3,11=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; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76638 12.31204 5.37698 H 1.30088 11.42616 5.10416 H -0.30334 12.30556 5.40056 C 1.44426 13.44226 5.69265 H 0.90976 14.32814 5.96547 C 2.98386 13.4516 5.65871 H 3.36349 13.16966 6.61855 H 3.32856 12.75754 4.9209 C 3.48096 14.86565 5.30521 H 3.13625 15.55971 6.04302 H 3.10133 15.14759 4.34537 C 5.02055 14.87499 5.27127 H 5.55505 13.98911 4.99845 C 5.69843 16.00521 5.58694 H 5.16394 16.89109 5.85976 H 6.76816 16.0117 5.56336 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) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 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) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766380 12.312044 5.376982 2 1 0 1.300879 11.426164 5.104165 3 1 0 -0.303341 12.305556 5.400563 4 6 0 1.444261 13.442264 5.692650 5 1 0 0.909762 14.328143 5.965469 6 6 0 2.983858 13.451602 5.658710 7 1 0 3.363488 13.169660 6.618548 8 1 0 3.328563 12.757545 4.920900 9 6 0 3.480956 14.865651 5.305213 10 1 0 3.136252 15.559709 6.043023 11 1 0 3.101326 15.147594 4.345375 12 6 0 5.020554 14.874989 5.271273 13 1 0 5.555053 13.989111 4.998454 14 6 0 5.698435 16.005210 5.586941 15 1 0 5.163936 16.891088 5.859760 16 1 0 6.768155 16.011698 5.563360 --------------------------------------------------------------------- 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 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432625 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.087949 4.967682 6.108749 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734948 7.150460 5.075263 4.967682 16 H 7.052906 7.150461 7.985489 5.912914 6.108749 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 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558767 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 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 -3.077006 0.156562 0.098496 2 1 0 -3.131918 1.219233 0.210816 3 1 0 -3.965228 -0.435667 0.170792 4 6 0 -1.882488 -0.439272 -0.135328 5 1 0 -1.827576 -1.501943 -0.247649 6 6 0 -0.604112 0.413094 -0.239379 7 1 0 -0.453883 0.707971 -1.256914 8 1 0 -0.705598 1.284486 0.373219 9 6 0 0.604112 -0.413094 0.239379 10 1 0 0.705598 -1.284486 -0.373219 11 1 0 0.453883 -0.707971 1.256914 12 6 0 1.882488 0.439272 0.135328 13 1 0 1.827576 1.501943 0.247649 14 6 0 3.077006 -0.156562 -0.098496 15 1 0 3.131918 -1.219232 -0.210817 16 1 0 3.965228 0.435667 -0.170792 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458804616 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= 40 RedAO= T EigKep= 1.92D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190276. 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) = -230.158768815 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0076 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.04825 -11.04795 -11.02043 -11.02042 -11.00327 Alpha occ. eigenvalues -- -11.00327 -1.04530 -0.98774 -0.91999 -0.81214 Alpha occ. eigenvalues -- -0.73334 -0.70929 -0.61040 -0.59268 -0.57135 Alpha occ. eigenvalues -- -0.52441 -0.51372 -0.49254 -0.46310 -0.45323 Alpha occ. eigenvalues -- -0.40831 -0.30232 -0.29739 Alpha virt. eigenvalues -- 0.31380 0.31537 0.59349 0.61125 0.66469 Alpha virt. eigenvalues -- 0.68222 0.68551 0.70860 0.70863 0.73814 Alpha virt. eigenvalues -- 0.76517 0.77014 0.81256 0.95137 0.95202 Alpha virt. eigenvalues -- 0.99105 0.99229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823146 0.395615 0.395174 0.591506 -0.027905 -0.027757 2 H 0.395615 0.597114 -0.022771 -0.026681 0.001960 -0.004590 3 H 0.395174 -0.022771 0.597263 -0.025838 -0.004323 0.001331 4 C 0.591506 -0.026681 -0.025838 4.818908 0.393527 0.371033 5 H -0.027905 0.001960 -0.004323 0.393527 0.600382 -0.021888 6 C -0.027757 -0.004590 0.001331 0.371033 -0.021888 4.731308 7 H -0.000880 0.000139 -0.000031 -0.022452 0.000386 0.385700 8 H -0.004387 0.000261 0.000035 -0.021589 0.001398 0.389270 9 C 0.000679 0.000030 -0.000019 -0.023437 -0.003048 0.357931 10 H 0.000014 -0.000001 0.000000 -0.002440 0.000227 -0.022243 11 H 0.000043 0.000004 -0.000002 -0.002093 0.000028 -0.022487 12 C -0.000006 -0.000001 0.000000 0.000770 0.000013 -0.023437 13 H 0.000000 0.000000 0.000000 0.000013 0.000000 -0.003048 14 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000679 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000030 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000019 7 8 9 10 11 12 1 C -0.000880 -0.004387 0.000679 0.000014 0.000043 -0.000006 2 H 0.000139 0.000261 0.000030 -0.000001 0.000004 -0.000001 3 H -0.000031 0.000035 -0.000019 0.000000 -0.000002 0.000000 4 C -0.022452 -0.021589 -0.023437 -0.002440 -0.002093 0.000770 5 H 0.000386 0.001398 -0.003048 0.000227 0.000028 0.000013 6 C 0.385700 0.389270 0.357931 -0.022243 -0.022487 -0.023437 7 H 0.619606 -0.023368 -0.022487 -0.002521 0.001980 -0.002093 8 H -0.023368 0.618437 -0.022243 0.001923 -0.002521 -0.002440 9 C -0.022487 -0.022243 4.731308 0.389270 0.385700 0.371033 10 H -0.002521 0.001923 0.389270 0.618438 -0.023368 -0.021589 11 H 0.001980 -0.002521 0.385700 -0.023368 0.619606 -0.022452 12 C -0.002093 -0.002440 0.371033 -0.021589 -0.022452 4.818908 13 H 0.000028 0.000227 -0.021888 0.001398 0.000386 0.393527 14 C 0.000043 0.000014 -0.027757 -0.004387 -0.000880 0.591506 15 H 0.000004 -0.000001 -0.004590 0.000261 0.000139 -0.026681 16 H -0.000002 0.000000 0.001331 0.000035 -0.000031 -0.025838 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 0.000013 -0.000006 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.003048 0.000679 0.000030 -0.000019 7 H 0.000028 0.000043 0.000004 -0.000002 8 H 0.000227 0.000014 -0.000001 0.000000 9 C -0.021888 -0.027757 -0.004590 0.001331 10 H 0.001398 -0.004387 0.000261 0.000035 11 H 0.000386 -0.000880 0.000139 -0.000031 12 C 0.393527 0.591506 -0.026681 -0.025838 13 H 0.600382 -0.027905 0.001960 -0.004323 14 C -0.027905 4.823146 0.395615 0.395174 15 H 0.001960 0.395615 0.597114 -0.022771 16 H -0.004323 0.395174 -0.022771 0.597263 Mulliken charges: 1 1 C -0.145242 2 H 0.058920 3 H 0.059181 4 C -0.051222 5 H 0.059244 6 C -0.111813 7 H 0.065949 8 H 0.064983 9 C -0.111813 10 H 0.064983 11 H 0.065949 12 C -0.051222 13 H 0.059244 14 C -0.145242 15 H 0.058920 16 H 0.059181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027141 4 C 0.008022 6 C 0.019119 9 C 0.019119 12 C 0.008022 14 C -0.027141 Electronic spatial extent (au): = 943.0279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7988 YY= -34.6115 ZZ= -37.3279 XY= 0.2867 XZ= -0.2800 YZ= 0.3544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2193 YY= 1.9679 ZZ= -0.7485 XY= 0.2867 XZ= -0.2800 YZ= 0.3544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1055.7953 YYYY= -100.7744 ZZZZ= -50.8003 XXXY= 11.5943 XXXZ= -6.4708 YYYX= -0.7070 YYYZ= 2.3105 ZZZX= 0.5553 ZZZY= -1.0018 XXYY= -186.6581 XXZZ= -198.4620 YYZZ= -26.5311 XXYZ= 1.2190 YYXZ= -0.6528 ZZXY= -0.4895 N-N= 2.109458804616D+02 E-N=-9.574794409605D+02 KE= 2.284318034069D+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 0.036535141 0.076281616 0.021196061 2 1 -0.000611717 -0.010824587 -0.003639538 3 1 -0.010089408 -0.006742063 -0.001450048 4 6 -0.018060658 -0.087949769 -0.023674087 5 1 -0.001980106 0.012834521 0.004894575 6 6 -0.036235380 0.030007251 -0.003439113 7 1 0.008823061 -0.006294601 0.015187699 8 1 0.005575050 -0.012686052 -0.007766026 9 6 0.036235379 -0.030007265 0.003439158 10 1 -0.005575052 0.012686054 0.007766027 11 1 -0.008823051 0.006294601 -0.015187698 12 6 0.018060656 0.087949765 0.023674070 13 1 0.001980101 -0.012834494 -0.004894641 14 6 -0.036535143 -0.076281648 -0.021195941 15 1 0.000611717 0.010824613 0.003639441 16 1 0.010089410 0.006742059 0.001450061 ------------------------------------------------------------------- Cartesian Forces: Max 0.087949769 RMS 0.028521383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.065641632 RMS 0.013471814 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 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 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=-2.84229792D-02 EMin= 2.36824115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03586191 RMS(Int)= 0.00099017 Iteration 2 RMS(Cart)= 0.00152687 RMS(Int)= 0.00015607 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00015607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00958 0.00000 0.02392 0.02392 2.04592 R2 2.02201 0.01010 0.00000 0.02519 0.02519 2.04720 R3 2.56096 -0.06564 0.00000 -0.11562 -0.11562 2.44533 R4 2.02201 0.01286 0.00000 0.03210 0.03210 2.05411 R5 2.91018 -0.00575 0.00000 -0.01834 -0.01834 2.89184 R6 2.02201 0.01841 0.00000 0.04595 0.04595 2.06796 R7 2.02201 0.01538 0.00000 0.03838 0.03838 2.06039 R8 2.91018 0.01041 0.00000 0.03321 0.03321 2.94338 R9 2.02201 0.01538 0.00000 0.03838 0.03838 2.06039 R10 2.02201 0.01841 0.00000 0.04595 0.04595 2.06796 R11 2.91018 -0.00575 0.00000 -0.01834 -0.01834 2.89184 R12 2.02201 0.01286 0.00000 0.03210 0.03210 2.05411 R13 2.56096 -0.06564 0.00000 -0.11562 -0.11562 2.44533 R14 2.02201 0.00958 0.00000 0.02392 0.02392 2.04592 R15 2.02201 0.01010 0.00000 0.02519 0.02519 2.04720 A1 2.09440 -0.00883 0.00000 -0.04688 -0.04688 2.04752 A2 2.09440 0.00375 0.00000 0.01990 0.01990 2.11430 A3 2.09440 0.00508 0.00000 0.02697 0.02697 2.12137 A4 2.09440 -0.00301 0.00000 -0.00549 -0.00549 2.08890 A5 2.09440 0.01634 0.00000 0.06577 0.06577 2.16016 A6 2.09440 -0.01333 0.00000 -0.06028 -0.06029 2.03411 A7 1.91063 -0.00273 0.00000 -0.00349 -0.00376 1.90687 A8 1.91063 -0.00457 0.00000 -0.01668 -0.01713 1.89350 A9 1.91063 0.01320 0.00000 0.06106 0.06073 1.97137 A10 1.91063 -0.00022 0.00000 -0.02693 -0.02722 1.88342 A11 1.91063 -0.00376 0.00000 -0.01252 -0.01289 1.89774 A12 1.91063 -0.00193 0.00000 -0.00145 -0.00160 1.90903 A13 1.91063 -0.00193 0.00000 -0.00145 -0.00160 1.90903 A14 1.91063 -0.00376 0.00000 -0.01252 -0.01289 1.89774 A15 1.91063 0.01320 0.00000 0.06106 0.06073 1.97137 A16 1.91063 -0.00022 0.00000 -0.02693 -0.02722 1.88342 A17 1.91063 -0.00457 0.00000 -0.01668 -0.01713 1.89350 A18 1.91063 -0.00273 0.00000 -0.00349 -0.00376 1.90687 A19 2.09440 -0.01333 0.00000 -0.06028 -0.06029 2.03411 A20 2.09440 0.01634 0.00000 0.06577 0.06577 2.16016 A21 2.09440 -0.00301 0.00000 -0.00549 -0.00549 2.08890 A22 2.09440 0.00375 0.00000 0.01990 0.01990 2.11430 A23 2.09440 0.00508 0.00000 0.02697 0.02697 2.12137 A24 2.09440 -0.00883 0.00000 -0.04688 -0.04688 2.04752 D1 -3.14159 -0.00028 0.00000 -0.00428 -0.00423 3.13737 D2 0.00000 -0.00052 0.00000 -0.01020 -0.01025 -0.01025 D3 0.00000 -0.00012 0.00000 -0.00143 -0.00138 -0.00138 D4 -3.14159 -0.00036 0.00000 -0.00735 -0.00740 3.13419 D5 -1.57080 0.00169 0.00000 0.00463 0.00464 -1.56616 D6 0.52360 -0.00306 0.00000 -0.04070 -0.04060 0.48300 D7 2.61799 -0.00013 0.00000 -0.01530 -0.01552 2.60247 D8 1.57080 0.00145 0.00000 -0.00129 -0.00121 1.56959 D9 -2.61799 -0.00330 0.00000 -0.04662 -0.04645 -2.66444 D10 -0.52360 -0.00037 0.00000 -0.02122 -0.02137 -0.54497 D11 1.04720 -0.00131 0.00000 -0.01608 -0.01628 1.03092 D12 -1.04720 0.00244 0.00000 0.02546 0.02532 -1.02187 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.04720 -0.00375 0.00000 -0.04154 -0.04160 -1.08880 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00244 0.00000 -0.02546 -0.02532 1.02187 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00375 0.00000 0.04154 0.04160 1.08880 D19 -1.04720 0.00131 0.00000 0.01608 0.01628 -1.03092 D20 0.52360 0.00037 0.00000 0.02122 0.02137 0.54497 D21 -2.61799 0.00013 0.00000 0.01530 0.01552 -2.60247 D22 2.61799 0.00330 0.00000 0.04662 0.04645 2.66444 D23 -0.52360 0.00306 0.00000 0.04070 0.04060 -0.48300 D24 -1.57080 -0.00145 0.00000 0.00129 0.00121 -1.56959 D25 1.57080 -0.00169 0.00000 -0.00463 -0.00464 1.56616 D26 0.00000 0.00052 0.00000 0.01020 0.01025 0.01025 D27 3.14159 0.00036 0.00000 0.00735 0.00740 -3.13419 D28 -3.14159 0.00028 0.00000 0.00428 0.00423 -3.13737 D29 0.00000 0.00012 0.00000 0.00143 0.00138 0.00138 Item Value Threshold Converged? Maximum Force 0.065642 0.000450 NO RMS Force 0.013472 0.000300 NO Maximum Displacement 0.115067 0.001800 NO RMS Displacement 0.035115 0.001200 NO Predicted change in Energy=-1.545470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758210 12.319455 5.380749 2 1 0 1.255396 11.404605 5.084099 3 1 0 -0.324589 12.308824 5.413013 4 6 0 1.434050 13.381373 5.680822 5 1 0 0.910407 14.288373 5.971837 6 6 0 2.962664 13.450460 5.661531 7 1 0 3.349209 13.166118 6.645024 8 1 0 3.332316 12.727326 4.934062 9 6 0 3.502151 14.866794 5.302392 10 1 0 3.132499 15.589927 6.029862 11 1 0 3.115605 15.151136 4.318899 12 6 0 5.030765 14.935880 5.283101 13 1 0 5.554408 14.028881 4.992087 14 6 0 5.706605 15.997798 5.583174 15 1 0 5.209419 16.912648 5.879824 16 1 0 6.789404 16.008430 5.550910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082657 0.000000 3 H 1.083332 1.849905 0.000000 4 C 1.294015 2.072585 2.077233 0.000000 5 H 2.061355 3.036974 2.399190 1.086986 0.000000 6 C 2.493517 2.726483 3.488714 1.530296 2.238336 7 H 3.004747 3.150153 3.968577 2.154961 2.767742 8 H 2.644222 2.466921 3.711805 2.142158 3.062595 9 C 3.744901 4.133075 4.604279 2.574242 2.738588 10 H 4.093236 4.683471 4.805996 2.807893 2.575869 11 H 3.834482 4.252340 4.594645 2.795446 2.887812 12 C 5.010982 5.173288 5.966416 3.938404 4.227407 13 H 5.106536 5.037538 6.139901 4.227407 4.753314 14 C 6.169100 6.415587 7.071972 5.010982 5.106536 15 H 6.415587 6.826859 7.213762 5.173288 5.037538 16 H 7.071972 7.213762 8.019664 5.966416 6.139901 6 7 8 9 10 6 C 0.000000 7 H 1.094315 0.000000 8 H 1.090310 1.766413 0.000000 9 C 1.557572 2.172176 2.177575 0.000000 10 H 2.177575 2.510028 3.071675 1.090310 0.000000 11 H 2.172176 3.066875 2.510028 1.094315 1.766413 12 C 2.574242 2.795446 2.807893 1.530296 2.142158 13 H 2.738588 2.887812 2.575869 2.238336 3.062595 14 C 3.744902 3.834482 4.093236 2.493517 2.644222 15 H 4.133075 4.252340 4.683471 2.726483 2.466921 16 H 4.604280 4.594645 4.805996 3.488714 3.711805 11 12 13 14 15 11 H 0.000000 12 C 2.154960 0.000000 13 H 2.767742 1.086986 0.000000 14 C 3.004747 1.294015 2.061355 0.000000 15 H 3.150153 2.072585 3.036974 1.082657 0.000000 16 H 3.968577 2.077233 2.399190 1.083332 1.849905 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 -3.079909 0.137209 0.098909 2 1 0 -3.184431 1.205540 0.239943 3 1 0 -3.979788 -0.462783 0.160842 4 6 0 -1.924204 -0.397515 -0.131067 5 1 0 -1.845919 -1.473358 -0.265136 6 6 0 -0.623436 0.401461 -0.238042 7 1 0 -0.470317 0.704085 -1.278474 8 1 0 -0.722621 1.305681 0.363061 9 6 0 0.623436 -0.401461 0.238042 10 1 0 0.722621 -1.305681 -0.363062 11 1 0 0.470317 -0.704085 1.278474 12 6 0 1.924204 0.397515 0.131067 13 1 0 1.845919 1.473358 0.265136 14 6 0 3.079909 -0.137209 -0.098909 15 1 0 3.184431 -1.205540 -0.239943 16 1 0 3.979788 0.462783 -0.160841 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3224748 1.2877441 1.2420886 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1637176528 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= 40 RedAO= T EigKep= 1.71D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002857 -0.000569 -0.000072 Ang= -0.33 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190218. 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) = -230.170503713 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0073 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 -0.012800141 -0.018641299 -0.006064962 2 1 -0.004095496 -0.000594297 -0.000291173 3 1 0.002500998 -0.003040542 -0.000611767 4 6 0.012838085 0.023050374 0.005509320 5 1 0.002980847 -0.000958604 0.000847337 6 6 0.001892048 0.005766915 0.000224396 7 1 -0.000405078 0.000131086 -0.003235091 8 1 0.001581017 0.000568158 0.003244622 9 6 -0.001892051 -0.005766916 -0.000224390 10 1 -0.001581014 -0.000568159 -0.003244622 11 1 0.000405071 -0.000131087 0.003235091 12 6 -0.012838079 -0.023050370 -0.005509319 13 1 -0.002980847 0.000958604 -0.000847344 14 6 0.012800142 0.018641299 0.006064958 15 1 0.004095495 0.000594301 0.000291163 16 1 -0.002500998 0.003040538 0.000611782 ------------------------------------------------------------------- Cartesian Forces: Max 0.023050374 RMS 0.007580419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027414519 RMS 0.005115734 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= -1.17D-02 DEPred=-1.55D-02 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8627D-01 Trust test= 7.59D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01249 0.01249 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.03937 Eigenvalues --- 0.03938 0.05296 0.05304 0.09248 0.09260 Eigenvalues --- 0.12790 0.12813 0.15032 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21276 0.21999 Eigenvalues --- 0.22000 0.22405 0.28420 0.28519 0.28799 Eigenvalues --- 0.37192 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37643 Eigenvalues --- 0.53930 0.75930 RFO step: Lambda=-3.29885150D-03 EMin= 2.36521592D-03 Quartic linear search produced a step of -0.16110. Iteration 1 RMS(Cart)= 0.07010079 RMS(Int)= 0.00189359 Iteration 2 RMS(Cart)= 0.00252869 RMS(Int)= 0.00004645 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00004641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04592 -0.00130 -0.00385 0.00299 -0.00086 2.04506 R2 2.04720 -0.00249 -0.00406 0.00066 -0.00340 2.04380 R3 2.44533 0.02741 0.01863 0.01457 0.03319 2.47853 R4 2.05411 -0.00201 -0.00517 0.00342 -0.00175 2.05236 R5 2.89184 -0.00142 0.00295 -0.00874 -0.00579 2.88605 R6 2.06796 -0.00308 -0.00740 0.00443 -0.00297 2.06499 R7 2.06039 -0.00201 -0.00618 0.00497 -0.00121 2.05917 R8 2.94338 -0.00736 -0.00535 -0.01288 -0.01823 2.92515 R9 2.06039 -0.00201 -0.00618 0.00497 -0.00121 2.05917 R10 2.06796 -0.00308 -0.00740 0.00443 -0.00297 2.06499 R11 2.89184 -0.00142 0.00295 -0.00874 -0.00579 2.88605 R12 2.05411 -0.00201 -0.00517 0.00342 -0.00175 2.05236 R13 2.44533 0.02741 0.01863 0.01457 0.03319 2.47853 R14 2.04592 -0.00130 -0.00385 0.00299 -0.00086 2.04506 R15 2.04720 -0.00249 -0.00406 0.00066 -0.00340 2.04380 A1 2.04752 -0.00479 0.00755 -0.03737 -0.02982 2.01770 A2 2.11430 0.00326 -0.00321 0.02211 0.01890 2.13320 A3 2.12137 0.00153 -0.00434 0.01526 0.01092 2.13228 A4 2.08890 0.00092 0.00088 0.00554 0.00637 2.09527 A5 2.16016 0.00281 -0.01059 0.02766 0.01702 2.17718 A6 2.03411 -0.00373 0.00971 -0.03330 -0.02364 2.01047 A7 1.90687 0.00076 0.00061 0.00227 0.00294 1.90980 A8 1.89350 0.00236 0.00276 0.01315 0.01597 1.90947 A9 1.97137 -0.00310 -0.00978 0.00797 -0.00178 1.96959 A10 1.88342 -0.00152 0.00438 -0.02589 -0.02146 1.86196 A11 1.89774 0.00131 0.00208 0.00018 0.00231 1.90006 A12 1.90903 0.00022 0.00026 0.00058 0.00082 1.90985 A13 1.90903 0.00022 0.00026 0.00058 0.00082 1.90985 A14 1.89774 0.00131 0.00208 0.00018 0.00231 1.90006 A15 1.97137 -0.00310 -0.00978 0.00797 -0.00178 1.96959 A16 1.88342 -0.00152 0.00438 -0.02589 -0.02146 1.86196 A17 1.89350 0.00236 0.00276 0.01315 0.01597 1.90947 A18 1.90687 0.00076 0.00061 0.00227 0.00294 1.90980 A19 2.03411 -0.00373 0.00971 -0.03330 -0.02364 2.01047 A20 2.16016 0.00281 -0.01059 0.02766 0.01702 2.17718 A21 2.08890 0.00092 0.00088 0.00554 0.00637 2.09527 A22 2.11430 0.00326 -0.00321 0.02211 0.01890 2.13320 A23 2.12137 0.00153 -0.00434 0.01526 0.01092 2.13228 A24 2.04752 -0.00479 0.00755 -0.03737 -0.02982 2.01770 D1 3.13737 -0.00005 0.00068 0.00085 0.00161 3.13898 D2 -0.01025 -0.00036 0.00165 -0.01971 -0.01814 -0.02839 D3 -0.00138 -0.00018 0.00022 -0.00119 -0.00089 -0.00227 D4 3.13419 -0.00049 0.00119 -0.02175 -0.02063 3.11356 D5 -1.56616 -0.00044 -0.00075 -0.11128 -0.11209 -1.67824 D6 0.48300 -0.00050 0.00654 -0.13355 -0.12711 0.35589 D7 2.60247 -0.00058 0.00250 -0.11841 -0.11592 2.48655 D8 1.56959 -0.00073 0.00019 -0.13114 -0.13089 1.43870 D9 -2.66444 -0.00079 0.00748 -0.15340 -0.14591 -2.81036 D10 -0.54497 -0.00087 0.00344 -0.13827 -0.13473 -0.67969 D11 1.03092 -0.00111 0.00262 -0.02244 -0.01978 1.01114 D12 -1.02187 -0.00015 -0.00408 0.00825 0.00419 -1.01769 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.08880 -0.00095 0.00670 -0.03069 -0.02396 -1.11276 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02187 0.00015 0.00408 -0.00825 -0.00419 1.01769 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.08880 0.00095 -0.00670 0.03069 0.02396 1.11276 D19 -1.03092 0.00111 -0.00262 0.02244 0.01978 -1.01114 D20 0.54497 0.00087 -0.00344 0.13827 0.13473 0.67969 D21 -2.60247 0.00058 -0.00250 0.11841 0.11592 -2.48655 D22 2.66444 0.00079 -0.00748 0.15340 0.14591 2.81036 D23 -0.48300 0.00050 -0.00654 0.13355 0.12711 -0.35589 D24 -1.56959 0.00073 -0.00019 0.13114 0.13089 -1.43870 D25 1.56616 0.00044 0.00075 0.11128 0.11209 1.67824 D26 0.01025 0.00036 -0.00165 0.01971 0.01814 0.02838 D27 -3.13419 0.00049 -0.00119 0.02175 0.02063 -3.11356 D28 -3.13737 0.00005 -0.00068 -0.00085 -0.00161 -3.13898 D29 0.00138 0.00018 -0.00022 0.00119 0.00088 0.00227 Item Value Threshold Converged? Maximum Force 0.027415 0.000450 NO RMS Force 0.005116 0.000300 NO Maximum Displacement 0.193595 0.001800 NO RMS Displacement 0.070143 0.001200 NO Predicted change in Energy=-2.294183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753612 12.325521 5.353470 2 1 0 1.224778 11.421857 4.989398 3 1 0 -0.326609 12.302669 5.401594 4 6 0 1.446501 13.379658 5.712553 5 1 0 0.936858 14.269306 6.070766 6 6 0 2.971368 13.463959 5.701763 7 1 0 3.354645 13.242380 6.700808 8 1 0 3.371523 12.699310 5.036508 9 6 0 3.493447 14.853294 5.262160 10 1 0 3.093291 15.617943 5.927415 11 1 0 3.110170 15.074874 4.263115 12 6 0 5.018313 14.937595 5.251370 13 1 0 5.527957 14.047948 4.893157 14 6 0 5.711203 15.991732 5.610453 15 1 0 5.240037 16.895397 5.974524 16 1 0 6.791424 16.014584 5.562329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082199 0.000000 3 H 1.081534 1.830994 0.000000 4 C 1.311580 2.098833 2.097742 0.000000 5 H 2.079998 3.059448 2.431420 1.086060 0.000000 6 C 2.517100 2.779968 3.509323 1.527233 2.219004 7 H 3.069417 3.283224 4.015302 2.153255 2.701337 8 H 2.663390 2.498524 3.737218 2.150725 3.076064 9 C 3.728897 4.122623 4.595428 2.562117 2.744273 10 H 4.079652 4.688108 4.791999 2.787114 2.547465 11 H 3.781690 4.174532 4.559902 2.782520 2.939358 12 C 5.002103 5.178799 5.961007 3.923990 4.216195 13 H 5.096373 5.042119 6.130290 4.216195 4.744887 14 C 6.171293 6.434088 7.078700 5.002103 5.096373 15 H 6.434088 6.859476 7.239402 5.178799 5.042119 16 H 7.078700 7.239402 8.029356 5.961007 6.130290 6 7 8 9 10 6 C 0.000000 7 H 1.092744 0.000000 8 H 1.089668 1.750744 0.000000 9 C 1.547924 2.164260 2.169201 0.000000 10 H 2.169201 2.511920 3.064237 1.089668 0.000000 11 H 2.164260 3.059436 2.511920 1.092744 1.750744 12 C 2.562117 2.782520 2.787114 1.527233 2.150725 13 H 2.744273 2.939358 2.547465 2.219004 3.076064 14 C 3.728897 3.781690 4.079652 2.517100 2.663390 15 H 4.122623 4.174533 4.688108 2.779968 2.498524 16 H 4.595428 4.559902 4.791999 3.509323 3.737218 11 12 13 14 15 11 H 0.000000 12 C 2.153255 0.000000 13 H 2.701337 1.086060 0.000000 14 C 3.069417 1.311580 2.079998 0.000000 15 H 3.283224 2.098833 3.059448 1.082199 0.000000 16 H 4.015302 2.097742 2.431420 1.081534 1.830994 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 -3.080170 0.141785 0.116883 2 1 0 -3.198643 1.203997 0.286664 3 1 0 -3.985625 -0.445994 0.183090 4 6 0 -1.915251 -0.397957 -0.151225 5 1 0 -1.836438 -1.468974 -0.313207 6 6 0 -0.608000 0.378865 -0.292943 7 1 0 -0.420365 0.584777 -1.349580 8 1 0 -0.705554 1.344982 0.201503 9 6 0 0.608000 -0.378865 0.292943 10 1 0 0.705554 -1.344982 -0.201503 11 1 0 0.420365 -0.584777 1.349580 12 6 0 1.915251 0.397957 0.151225 13 1 0 1.836438 1.468974 0.313207 14 6 0 3.080170 -0.141785 -0.116883 15 1 0 3.198643 -1.203997 -0.286663 16 1 0 3.985625 0.445994 -0.183090 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8232409 1.2875348 1.2473558 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8006669414 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= 40 RedAO= T EigKep= 1.80D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.019734 0.000883 0.000344 Ang= 2.26 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190220. 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) = -230.172703667 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0076 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 0.002730322 0.003491982 0.000184542 2 1 0.000077528 0.000654003 0.000365875 3 1 0.000427398 0.000700619 -0.000118180 4 6 -0.002087123 -0.002232268 0.000101512 5 1 -0.000050072 -0.001294284 0.000344269 6 6 0.002842857 -0.003826060 0.000056987 7 1 -0.001373817 0.001199867 -0.000709177 8 1 -0.000577114 0.000684861 0.000847322 9 6 -0.002842856 0.003826068 -0.000057008 10 1 0.000577117 -0.000684861 -0.000847322 11 1 0.001373811 -0.001199868 0.000709178 12 6 0.002087123 0.002232267 -0.000101504 13 1 0.000050073 0.001294275 -0.000344246 14 6 -0.002730323 -0.003491965 -0.000184588 15 1 -0.000077526 -0.000654016 -0.000365838 16 1 -0.000427398 -0.000700617 0.000118177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826068 RMS 0.001583208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005722765 RMS 0.001208773 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= -2.20D-03 DEPred=-2.29D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3734D+00 Trust test= 9.59D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00237 0.01268 0.01287 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03875 Eigenvalues --- 0.03895 0.05287 0.05482 0.09259 0.09278 Eigenvalues --- 0.12760 0.12809 0.15386 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.21181 0.21947 Eigenvalues --- 0.22001 0.22228 0.28212 0.28519 0.28827 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37369 Eigenvalues --- 0.53930 0.94035 RFO step: Lambda=-1.44484203D-03 EMin= 1.91294094D-03 Quartic linear search produced a step of 0.09556. Iteration 1 RMS(Cart)= 0.09633315 RMS(Int)= 0.00318259 Iteration 2 RMS(Cart)= 0.00471398 RMS(Int)= 0.00002137 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00002077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04506 -0.00064 -0.00008 -0.00199 -0.00207 2.04299 R2 2.04380 -0.00045 -0.00032 -0.00180 -0.00213 2.04167 R3 2.47853 -0.00572 0.00317 -0.00565 -0.00248 2.47605 R4 2.05236 -0.00092 -0.00017 -0.00293 -0.00309 2.04926 R5 2.88605 -0.00116 -0.00055 -0.00462 -0.00517 2.88088 R6 2.06499 -0.00137 -0.00028 -0.00439 -0.00467 2.06032 R7 2.05917 -0.00121 -0.00012 -0.00367 -0.00379 2.05538 R8 2.92515 0.00019 -0.00174 -0.00184 -0.00358 2.92157 R9 2.05917 -0.00121 -0.00012 -0.00367 -0.00379 2.05538 R10 2.06499 -0.00137 -0.00028 -0.00439 -0.00467 2.06032 R11 2.88605 -0.00116 -0.00055 -0.00462 -0.00517 2.88088 R12 2.05236 -0.00092 -0.00017 -0.00293 -0.00309 2.04926 R13 2.47853 -0.00572 0.00317 -0.00565 -0.00248 2.47605 R14 2.04506 -0.00064 -0.00008 -0.00199 -0.00207 2.04299 R15 2.04380 -0.00045 -0.00032 -0.00180 -0.00213 2.04167 A1 2.01770 0.00068 -0.00285 0.00099 -0.00187 2.01583 A2 2.13320 -0.00011 0.00181 0.00145 0.00325 2.13645 A3 2.13228 -0.00057 0.00104 -0.00244 -0.00140 2.13088 A4 2.09527 -0.00031 0.00061 -0.00141 -0.00084 2.09443 A5 2.17718 -0.00055 0.00163 -0.00084 0.00074 2.17792 A6 2.01047 0.00086 -0.00226 0.00263 0.00033 2.01080 A7 1.90980 -0.00002 0.00028 -0.00526 -0.00501 1.90480 A8 1.90947 0.00073 0.00153 0.00591 0.00745 1.91693 A9 1.96959 -0.00189 -0.00017 -0.01159 -0.01178 1.95780 A10 1.86196 0.00012 -0.00205 0.00622 0.00417 1.86613 A11 1.90006 0.00077 0.00022 0.00283 0.00299 1.90304 A12 1.90985 0.00039 0.00008 0.00286 0.00295 1.91280 A13 1.90985 0.00039 0.00008 0.00286 0.00295 1.91280 A14 1.90006 0.00077 0.00022 0.00283 0.00299 1.90304 A15 1.96959 -0.00189 -0.00017 -0.01159 -0.01178 1.95780 A16 1.86196 0.00012 -0.00205 0.00622 0.00417 1.86613 A17 1.90947 0.00073 0.00153 0.00591 0.00745 1.91693 A18 1.90980 -0.00002 0.00028 -0.00526 -0.00501 1.90480 A19 2.01047 0.00086 -0.00226 0.00263 0.00033 2.01080 A20 2.17718 -0.00055 0.00163 -0.00084 0.00074 2.17792 A21 2.09527 -0.00031 0.00061 -0.00141 -0.00084 2.09443 A22 2.13320 -0.00011 0.00181 0.00145 0.00325 2.13645 A23 2.13228 -0.00057 0.00104 -0.00244 -0.00140 2.13088 A24 2.01770 0.00068 -0.00285 0.00099 -0.00187 2.01583 D1 3.13898 -0.00005 0.00015 -0.00658 -0.00641 3.13257 D2 -0.02839 0.00025 -0.00173 0.01205 0.01030 -0.01808 D3 -0.00227 0.00014 -0.00008 -0.00024 -0.00031 -0.00258 D4 3.11356 0.00044 -0.00197 0.01839 0.01641 3.12996 D5 -1.67824 -0.00101 -0.01071 -0.17737 -0.18806 -1.86630 D6 0.35589 -0.00045 -0.01215 -0.16951 -0.18166 0.17423 D7 2.48655 -0.00071 -0.01108 -0.16948 -0.18059 2.30596 D8 1.43870 -0.00073 -0.01251 -0.15960 -0.17208 1.26662 D9 -2.81036 -0.00018 -0.01394 -0.15174 -0.16568 -2.97603 D10 -0.67969 -0.00044 -0.01287 -0.15171 -0.16461 -0.84430 D11 1.01114 0.00007 -0.00189 -0.00174 -0.00363 1.00751 D12 -1.01769 -0.00073 0.00040 -0.01237 -0.01197 -1.02966 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11276 0.00080 -0.00229 0.01062 0.00834 -1.10442 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01769 0.00073 -0.00040 0.01237 0.01197 1.02966 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11276 -0.00080 0.00229 -0.01062 -0.00834 1.10442 D19 -1.01114 -0.00007 0.00189 0.00174 0.00363 -1.00751 D20 0.67969 0.00044 0.01287 0.15171 0.16461 0.84430 D21 -2.48655 0.00071 0.01108 0.16948 0.18059 -2.30596 D22 2.81036 0.00018 0.01394 0.15174 0.16568 2.97603 D23 -0.35589 0.00045 0.01215 0.16951 0.18166 -0.17423 D24 -1.43870 0.00073 0.01251 0.15960 0.17208 -1.26662 D25 1.67824 0.00101 0.01071 0.17737 0.18806 1.86630 D26 0.02838 -0.00025 0.00173 -0.01205 -0.01030 0.01808 D27 -3.11356 -0.00044 0.00197 -0.01839 -0.01641 -3.12996 D28 -3.13898 0.00005 -0.00015 0.00658 0.00641 -3.13257 D29 0.00227 -0.00014 0.00008 0.00024 0.00031 0.00258 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.259883 0.001800 NO RMS Displacement 0.096774 0.001200 NO Predicted change in Energy=-9.725143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779037 12.360615 5.324455 2 1 0 1.250685 11.495735 4.879126 3 1 0 -0.300121 12.331385 5.367403 4 6 0 1.466293 13.380568 5.776318 5 1 0 0.952277 14.232132 6.208290 6 6 0 2.987442 13.480175 5.759894 7 1 0 3.364833 13.354592 6.775029 8 1 0 3.403849 12.670472 5.164918 9 6 0 3.477372 14.837078 5.204029 10 1 0 3.060965 15.646782 5.799005 11 1 0 3.099981 14.962662 4.188894 12 6 0 4.998522 14.936685 5.187605 13 1 0 5.512538 14.085122 4.755633 14 6 0 5.685778 15.956638 5.639469 15 1 0 5.214130 16.821518 6.084797 16 1 0 6.764935 15.985868 5.596520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081104 0.000000 3 H 1.080407 1.828038 0.000000 4 C 1.310269 2.098580 2.094806 0.000000 5 H 2.076957 3.056729 2.426609 1.084423 0.000000 6 C 2.513976 2.780302 3.504545 1.524496 2.215490 7 H 3.127059 3.394027 4.057123 2.145356 2.629011 8 H 2.647849 2.469373 3.724966 2.152248 3.088303 9 C 3.664476 4.028433 4.535928 2.548211 2.783991 10 H 4.028807 4.621091 4.740784 2.771140 2.572026 11 H 3.667005 3.989474 4.457936 2.773423 3.037149 12 C 4.945596 5.097213 5.907244 3.904449 4.232055 13 H 5.069863 4.988343 6.102201 4.232055 4.788299 14 C 6.091528 6.336231 7.003389 4.945595 5.069863 15 H 6.336231 6.747333 7.147231 5.097213 4.988343 16 H 7.003389 7.147231 7.957560 5.907244 6.102200 6 7 8 9 10 6 C 0.000000 7 H 1.090273 0.000000 8 H 1.087663 1.749857 0.000000 9 C 1.546028 2.162978 2.168206 0.000000 10 H 2.168206 2.509800 3.062361 1.087663 0.000000 11 H 2.162978 3.056817 2.509800 1.090273 1.749857 12 C 2.548211 2.773423 2.771140 1.524496 2.152248 13 H 2.783991 3.037149 2.572026 2.215490 3.088303 14 C 3.664476 3.667005 4.028807 2.513976 2.647848 15 H 4.028433 3.989473 4.621091 2.780302 2.469373 16 H 4.535928 4.457936 4.740784 3.504545 3.724966 11 12 13 14 15 11 H 0.000000 12 C 2.145356 0.000000 13 H 2.629011 1.084423 0.000000 14 C 3.127059 1.310269 2.076957 0.000000 15 H 3.394028 2.098580 3.056729 1.081104 0.000000 16 H 4.057123 2.094806 2.426609 1.080407 1.828038 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 -3.038367 0.159088 0.140352 2 1 0 -3.128737 1.222344 0.313862 3 1 0 -3.949263 -0.410187 0.256425 4 6 0 -1.900902 -0.405650 -0.182216 5 1 0 -1.853008 -1.477573 -0.339251 6 6 0 -0.584523 0.338466 -0.375932 7 1 0 -0.348633 0.376494 -1.439701 8 1 0 -0.688820 1.366971 -0.037835 9 6 0 0.584523 -0.338466 0.375932 10 1 0 0.688820 -1.366971 0.037835 11 1 0 0.348633 -0.376494 1.439701 12 6 0 1.900902 0.405650 0.182216 13 1 0 1.853008 1.477573 0.339251 14 6 0 3.038367 -0.159088 -0.140352 15 1 0 3.128737 -1.222344 -0.313863 16 1 0 3.949263 0.410187 -0.256426 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7299842 1.3121019 1.2797486 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5563745960 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= 40 RedAO= T EigKep= 1.79D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 0.037725 0.000828 0.001738 Ang= 4.33 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190420. 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) = -230.173842268 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0075 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 0.001378498 0.002763116 -0.000013797 2 1 0.000845486 -0.000080168 0.000313077 3 1 -0.000693091 0.000471474 0.000282021 4 6 -0.001511308 -0.003673437 -0.001641144 5 1 -0.000290182 0.000014055 0.000900476 6 6 -0.000464807 -0.002656117 0.001350618 7 1 0.000133700 0.001008516 0.000712186 8 1 -0.000675181 -0.000295557 -0.000415036 9 6 0.000464809 0.002656117 -0.001350613 10 1 0.000675178 0.000295559 0.000415035 11 1 -0.000133694 -0.001008516 -0.000712185 12 6 0.001511304 0.003673428 0.001641150 13 1 0.000290182 -0.000014047 -0.000900492 14 6 -0.001378498 -0.002763132 0.000013833 15 1 -0.000845487 0.000080179 -0.000313099 16 1 0.000693091 -0.000471470 -0.000282029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673437 RMS 0.001320613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003458943 RMS 0.000808981 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.14D-03 DEPred=-9.73D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 1.4270D+00 1.8305D+00 Trust test= 1.17D+00 RLast= 6.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00237 0.00237 0.01267 0.01307 Eigenvalues --- 0.02679 0.02681 0.02681 0.02738 0.03969 Eigenvalues --- 0.04065 0.05302 0.05321 0.09152 0.09189 Eigenvalues --- 0.12734 0.13022 0.15278 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.21185 0.21941 Eigenvalues --- 0.22000 0.23190 0.28456 0.28519 0.30197 Eigenvalues --- 0.37183 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.40568 Eigenvalues --- 0.53930 0.88430 RFO step: Lambda=-5.19523411D-04 EMin= 1.11139145D-03 Quartic linear search produced a step of 0.87675. Iteration 1 RMS(Cart)= 0.10504096 RMS(Int)= 0.01448467 Iteration 2 RMS(Cart)= 0.01968686 RMS(Int)= 0.00013985 Iteration 3 RMS(Cart)= 0.00017665 RMS(Int)= 0.00002379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04299 0.00030 -0.00181 0.00198 0.00017 2.04316 R2 2.04167 0.00069 -0.00187 0.00326 0.00139 2.04307 R3 2.47605 -0.00346 -0.00217 -0.00068 -0.00285 2.47320 R4 2.04926 0.00051 -0.00271 0.00318 0.00047 2.04973 R5 2.88088 0.00030 -0.00454 0.00395 -0.00058 2.88030 R6 2.06032 0.00059 -0.00409 0.00397 -0.00013 2.06019 R7 2.05538 0.00019 -0.00332 0.00208 -0.00124 2.05415 R8 2.92157 0.00309 -0.00314 0.01634 0.01319 2.93476 R9 2.05538 0.00019 -0.00332 0.00208 -0.00124 2.05415 R10 2.06032 0.00059 -0.00409 0.00397 -0.00013 2.06019 R11 2.88088 0.00030 -0.00454 0.00395 -0.00058 2.88030 R12 2.04926 0.00051 -0.00271 0.00318 0.00047 2.04973 R13 2.47605 -0.00346 -0.00217 -0.00068 -0.00285 2.47320 R14 2.04299 0.00030 -0.00181 0.00198 0.00017 2.04316 R15 2.04167 0.00069 -0.00187 0.00326 0.00139 2.04307 A1 2.01583 0.00090 -0.00164 0.00571 0.00401 2.01985 A2 2.13645 -0.00068 0.00285 -0.00563 -0.00284 2.13362 A3 2.13088 -0.00022 -0.00123 0.00005 -0.00123 2.12965 A4 2.09443 -0.00016 -0.00074 0.00042 -0.00035 2.09408 A5 2.17792 0.00013 0.00065 0.00277 0.00339 2.18131 A6 2.01080 0.00003 0.00029 -0.00329 -0.00304 2.00776 A7 1.90480 0.00014 -0.00439 0.00756 0.00315 1.90795 A8 1.91693 -0.00066 0.00654 -0.01265 -0.00611 1.91081 A9 1.95780 0.00050 -0.01033 0.00606 -0.00430 1.95350 A10 1.86613 0.00052 0.00365 0.00784 0.01149 1.87762 A11 1.90304 -0.00052 0.00262 -0.00537 -0.00280 1.90024 A12 1.91280 0.00002 0.00259 -0.00324 -0.00067 1.91213 A13 1.91280 0.00002 0.00259 -0.00324 -0.00067 1.91213 A14 1.90304 -0.00052 0.00262 -0.00537 -0.00280 1.90024 A15 1.95780 0.00050 -0.01033 0.00606 -0.00430 1.95350 A16 1.86613 0.00052 0.00365 0.00784 0.01149 1.87762 A17 1.91693 -0.00066 0.00654 -0.01265 -0.00611 1.91081 A18 1.90480 0.00014 -0.00439 0.00756 0.00315 1.90795 A19 2.01080 0.00003 0.00029 -0.00329 -0.00304 2.00776 A20 2.17792 0.00013 0.00065 0.00277 0.00339 2.18131 A21 2.09443 -0.00016 -0.00074 0.00042 -0.00035 2.09408 A22 2.13645 -0.00068 0.00285 -0.00563 -0.00284 2.13362 A23 2.13088 -0.00022 -0.00123 0.00005 -0.00123 2.12965 A24 2.01583 0.00090 -0.00164 0.00571 0.00401 2.01985 D1 3.13257 0.00031 -0.00562 0.02452 0.01890 -3.13172 D2 -0.01808 0.00031 0.00903 0.01012 0.01915 0.00107 D3 -0.00258 -0.00002 -0.00027 -0.00075 -0.00102 -0.00359 D4 3.12996 -0.00001 0.01438 -0.01514 -0.00076 3.12920 D5 -1.86630 -0.00059 -0.16488 -0.07286 -0.23772 -2.10403 D6 0.17423 -0.00025 -0.15927 -0.06624 -0.22553 -0.05130 D7 2.30596 -0.00035 -0.15833 -0.07520 -0.23355 2.07241 D8 1.26662 -0.00058 -0.15087 -0.08663 -0.23747 1.02915 D9 -2.97603 -0.00024 -0.14526 -0.08001 -0.22527 3.08188 D10 -0.84430 -0.00034 -0.14432 -0.08896 -0.23329 -1.07759 D11 1.00751 0.00048 -0.00318 0.01430 0.01113 1.01864 D12 -1.02966 0.00014 -0.01050 0.00978 -0.00072 -1.03037 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.10442 0.00034 0.00732 0.00452 0.01184 -1.09258 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02966 -0.00014 0.01050 -0.00978 0.00072 1.03037 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10442 -0.00034 -0.00732 -0.00452 -0.01184 1.09258 D19 -1.00751 -0.00048 0.00318 -0.01430 -0.01113 -1.01864 D20 0.84430 0.00034 0.14432 0.08896 0.23329 1.07759 D21 -2.30596 0.00035 0.15833 0.07520 0.23355 -2.07241 D22 2.97603 0.00024 0.14526 0.08001 0.22527 -3.08188 D23 -0.17423 0.00025 0.15927 0.06624 0.22553 0.05130 D24 -1.26662 0.00058 0.15087 0.08663 0.23747 -1.02915 D25 1.86630 0.00059 0.16488 0.07286 0.23772 2.10402 D26 0.01808 -0.00031 -0.00903 -0.01012 -0.01915 -0.00107 D27 -3.12996 0.00001 -0.01438 0.01514 0.00076 -3.12920 D28 -3.13257 -0.00031 0.00562 -0.02452 -0.01890 3.13172 D29 0.00258 0.00002 0.00027 0.00075 0.00102 0.00359 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.331341 0.001800 NO RMS Displacement 0.123078 0.001200 NO Predicted change in Energy=-8.197045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805255 12.410117 5.282671 2 1 0 1.288744 11.604532 4.747648 3 1 0 -0.273588 12.359762 5.332014 4 6 0 1.481354 13.377672 5.847984 5 1 0 0.958926 14.162951 6.383628 6 6 0 3.000009 13.506646 5.833917 7 1 0 3.371382 13.507530 6.858920 8 1 0 3.432214 12.646581 5.328869 9 6 0 3.464806 14.810607 5.130007 10 1 0 3.032601 15.670672 5.635054 11 1 0 3.093433 14.809723 4.105004 12 6 0 4.983460 14.939582 5.115939 13 1 0 5.505888 14.154303 4.580295 14 6 0 5.659560 15.907137 5.681252 15 1 0 5.176071 16.712722 6.216275 16 1 0 6.738403 15.957492 5.631909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081193 0.000000 3 H 1.081144 1.831048 0.000000 4 C 1.308759 2.095677 2.093368 0.000000 5 H 2.075608 3.054623 2.424144 1.084670 0.000000 6 C 2.514596 2.779649 3.504809 1.524187 2.213355 7 H 3.205290 3.523670 4.115169 2.147338 2.544685 8 H 2.637985 2.453192 3.716886 2.147051 3.086915 9 C 3.585927 3.893631 4.474711 2.550074 2.875840 10 H 3.964400 4.512430 4.688800 2.776609 2.670901 11 H 3.518632 3.734052 4.341048 2.772643 3.188505 12 C 4.887064 4.990904 5.859925 3.903870 4.290346 13 H 5.062753 4.930887 6.098181 4.290346 4.891519 14 C 5.996023 6.203874 6.921566 4.887064 5.062753 15 H 6.203874 6.584966 7.030573 4.990905 4.930887 16 H 6.921566 7.030573 7.886800 5.859925 6.098181 6 7 8 9 10 6 C 0.000000 7 H 1.090206 0.000000 8 H 1.087008 1.756698 0.000000 9 C 1.553010 2.166998 2.173388 0.000000 10 H 2.173388 2.508347 3.065708 1.087008 0.000000 11 H 2.166998 3.058924 2.508347 1.090206 1.756698 12 C 2.550074 2.772643 2.776609 1.524187 2.147051 13 H 2.875841 3.188505 2.670901 2.213355 3.086915 14 C 3.585927 3.518632 3.964400 2.514596 2.637985 15 H 3.893631 3.734053 4.512430 2.779649 2.453192 16 H 4.474711 4.341048 4.688800 3.504809 3.716886 11 12 13 14 15 11 H 0.000000 12 C 2.147338 0.000000 13 H 2.544685 1.084670 0.000000 14 C 3.205290 1.308759 2.075608 0.000000 15 H 3.523670 2.095677 3.054623 1.081193 0.000000 16 H 4.115169 2.093368 2.424144 1.081144 1.831048 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 -2.987305 0.202782 0.151535 2 1 0 -3.025052 1.281196 0.219182 3 1 0 -3.914562 -0.313202 0.358481 4 6 0 -1.894012 -0.438630 -0.174278 5 1 0 -1.899942 -1.521284 -0.240115 6 6 0 -0.557111 0.219735 -0.494271 7 1 0 -0.256087 -0.048883 -1.507078 8 1 0 -0.667969 1.300547 -0.460474 9 6 0 0.557111 -0.219736 0.494271 10 1 0 0.667969 -1.300547 0.460474 11 1 0 0.256087 0.048883 1.507078 12 6 0 1.894012 0.438630 0.174277 13 1 0 1.899942 1.521284 0.240115 14 6 0 2.987305 -0.202782 -0.151535 15 1 0 3.025052 -1.281196 -0.219181 16 1 0 3.914563 0.313202 -0.358480 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3258519 1.3370358 1.3170601 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0057723706 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995478 0.094948 0.001125 0.002750 Ang= 10.90 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190564. 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) = -230.174440585 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0075 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 0.000297249 0.000112905 0.000884402 2 1 0.000280836 0.000095526 -0.000372141 3 1 0.000003620 0.000381909 -0.000370208 4 6 -0.000209845 -0.000853413 0.001041722 5 1 -0.000394162 0.000472320 -0.000332276 6 6 -0.000867662 0.000399102 -0.000602753 7 1 -0.000020357 0.000055763 -0.000086244 8 1 0.000681885 -0.000352001 -0.000350861 9 6 0.000867655 -0.000399114 0.000602765 10 1 -0.000681882 0.000352000 0.000350862 11 1 0.000020356 -0.000055763 0.000086241 12 6 0.000209846 0.000853445 -0.001041762 13 1 0.000394163 -0.000472342 0.000332312 14 6 -0.000297252 -0.000112862 -0.000884472 15 1 -0.000280833 -0.000095553 0.000372184 16 1 -0.000003618 -0.000381922 0.000370229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041762 RMS 0.000488945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798298 RMS 0.000324717 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.98D-04 DEPred=-8.20D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4180D+00 Trust test= 7.30D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00165 0.00237 0.00237 0.01268 0.01368 Eigenvalues --- 0.02667 0.02681 0.02682 0.02878 0.04023 Eigenvalues --- 0.04151 0.05325 0.05325 0.09090 0.09129 Eigenvalues --- 0.12690 0.13025 0.15134 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16177 0.21265 0.21962 Eigenvalues --- 0.22000 0.23212 0.28453 0.28519 0.30185 Eigenvalues --- 0.37201 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37324 0.40294 Eigenvalues --- 0.53930 0.86343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.34803378D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93542 0.06458 Iteration 1 RMS(Cart)= 0.01123662 RMS(Int)= 0.00010203 Iteration 2 RMS(Cart)= 0.00015685 RMS(Int)= 0.00004279 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00024 -0.00001 0.00075 0.00074 2.04389 R2 2.04307 -0.00004 -0.00009 0.00022 0.00013 2.04320 R3 2.47320 -0.00080 0.00018 -0.00048 -0.00030 2.47290 R4 2.04973 0.00037 -0.00003 0.00119 0.00116 2.05089 R5 2.88030 0.00001 0.00004 0.00047 0.00051 2.88081 R6 2.06019 -0.00009 0.00001 0.00003 0.00004 2.06023 R7 2.05415 0.00071 0.00008 0.00181 0.00189 2.05604 R8 2.93476 -0.00028 -0.00085 0.00134 0.00049 2.93526 R9 2.05415 0.00071 0.00008 0.00181 0.00189 2.05604 R10 2.06019 -0.00009 0.00001 0.00003 0.00004 2.06023 R11 2.88030 0.00001 0.00004 0.00047 0.00051 2.88081 R12 2.04973 0.00037 -0.00003 0.00119 0.00116 2.05089 R13 2.47320 -0.00080 0.00018 -0.00048 -0.00030 2.47290 R14 2.04316 0.00024 -0.00001 0.00075 0.00074 2.04389 R15 2.04307 -0.00004 -0.00009 0.00022 0.00013 2.04320 A1 2.01985 0.00023 -0.00026 0.00195 0.00163 2.02147 A2 2.13362 -0.00021 0.00018 -0.00172 -0.00160 2.13201 A3 2.12965 -0.00002 0.00008 0.00000 0.00001 2.12966 A4 2.09408 0.00009 0.00002 0.00032 0.00021 2.09429 A5 2.18131 -0.00061 -0.00022 -0.00195 -0.00229 2.17902 A6 2.00776 0.00053 0.00020 0.00185 0.00191 2.00968 A7 1.90795 -0.00009 -0.00020 0.00029 0.00009 1.90804 A8 1.91081 0.00033 0.00039 0.00245 0.00285 1.91366 A9 1.95350 0.00011 0.00028 0.00088 0.00116 1.95467 A10 1.87762 0.00001 -0.00074 0.00086 0.00011 1.87773 A11 1.90024 -0.00006 0.00018 -0.00228 -0.00210 1.89814 A12 1.91213 -0.00031 0.00004 -0.00223 -0.00219 1.90994 A13 1.91213 -0.00031 0.00004 -0.00223 -0.00219 1.90994 A14 1.90024 -0.00006 0.00018 -0.00228 -0.00210 1.89814 A15 1.95350 0.00011 0.00028 0.00088 0.00116 1.95467 A16 1.87762 0.00001 -0.00074 0.00086 0.00011 1.87773 A17 1.91081 0.00033 0.00039 0.00245 0.00285 1.91366 A18 1.90795 -0.00009 -0.00020 0.00029 0.00009 1.90804 A19 2.00776 0.00053 0.00020 0.00185 0.00191 2.00968 A20 2.18131 -0.00061 -0.00022 -0.00195 -0.00229 2.17902 A21 2.09408 0.00009 0.00002 0.00032 0.00021 2.09429 A22 2.13362 -0.00021 0.00018 -0.00172 -0.00160 2.13201 A23 2.12965 -0.00002 0.00008 0.00000 0.00001 2.12966 A24 2.01985 0.00023 -0.00026 0.00195 0.00163 2.02147 D1 -3.13172 -0.00053 -0.00122 -0.02304 -0.02425 3.12721 D2 0.00107 -0.00007 -0.00124 0.00821 0.00696 0.00803 D3 -0.00359 0.00022 0.00007 -0.00139 -0.00132 -0.00491 D4 3.12920 0.00067 0.00005 0.02985 0.02989 -3.12409 D5 -2.10403 -0.00027 0.01535 -0.03936 -0.02401 -2.12804 D6 -0.05130 -0.00012 0.01456 -0.03672 -0.02216 -0.07346 D7 2.07241 -0.00021 0.01508 -0.03727 -0.02219 2.05022 D8 1.02915 0.00016 0.01534 -0.00950 0.00584 1.03500 D9 3.08188 0.00032 0.01455 -0.00686 0.00769 3.08957 D10 -1.07759 0.00022 0.01507 -0.00741 0.00766 -1.06993 D11 1.01864 -0.00027 -0.00072 -0.00215 -0.00287 1.01577 D12 -1.03037 -0.00008 0.00005 -0.00060 -0.00056 -1.03093 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09258 -0.00019 -0.00076 -0.00155 -0.00231 -1.09489 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03037 0.00008 -0.00005 0.00060 0.00056 1.03093 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09258 0.00019 0.00076 0.00155 0.00231 1.09489 D19 -1.01864 0.00027 0.00072 0.00215 0.00287 -1.01577 D20 1.07759 -0.00022 -0.01507 0.00741 -0.00767 1.06993 D21 -2.07241 0.00021 -0.01508 0.03727 0.02219 -2.05022 D22 -3.08188 -0.00032 -0.01455 0.00686 -0.00769 -3.08957 D23 0.05130 0.00012 -0.01456 0.03672 0.02216 0.07346 D24 -1.02915 -0.00016 -0.01534 0.00950 -0.00584 -1.03500 D25 2.10402 0.00027 -0.01535 0.03936 0.02401 2.12804 D26 -0.00107 0.00007 0.00124 -0.00821 -0.00696 -0.00803 D27 -3.12920 -0.00067 -0.00005 -0.02985 -0.02990 3.12409 D28 3.13172 0.00053 0.00122 0.02304 0.02425 -3.12721 D29 0.00359 -0.00022 -0.00007 0.00139 0.00132 0.00491 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.028213 0.001800 NO RMS Displacement 0.011302 0.001200 NO Predicted change in Energy=-5.961323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810317 12.412234 5.286472 2 1 0 1.296441 11.614901 4.740793 3 1 0 -0.269592 12.370351 5.319082 4 6 0 1.485120 13.373899 5.862913 5 1 0 0.960531 14.164102 6.390382 6 6 0 3.003472 13.508090 5.839107 7 1 0 3.380794 13.518332 6.861905 8 1 0 3.438952 12.646882 5.336675 9 6 0 3.461343 14.809163 5.124816 10 1 0 3.025862 15.670372 5.627248 11 1 0 3.084021 14.798922 4.102018 12 6 0 4.979695 14.943355 5.101010 13 1 0 5.504284 14.153151 4.573541 14 6 0 5.654497 15.905020 5.677451 15 1 0 5.168374 16.702352 6.223130 16 1 0 6.734406 15.946902 5.644842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081582 0.000000 3 H 1.081213 1.832370 0.000000 4 C 1.308603 2.094952 2.093292 0.000000 5 H 2.076108 3.054899 2.424547 1.085283 0.000000 6 C 2.513212 2.775682 3.503972 1.524457 2.215370 7 H 3.211354 3.530820 4.125952 2.147656 2.548927 8 H 2.639565 2.451614 3.718881 2.150103 3.091089 9 C 3.577616 3.877832 4.461549 2.551515 2.876077 10 H 3.954773 4.497059 4.673876 2.775466 2.667736 11 H 3.502704 3.706948 4.315775 2.772711 3.185721 12 C 4.881053 4.977421 5.850035 3.905860 4.292248 13 H 5.056914 4.916973 6.088665 4.292248 4.893539 14 C 5.984855 6.186687 6.907759 4.881053 5.056914 15 H 6.186687 6.562876 7.011063 4.977421 4.916973 16 H 6.907759 7.011063 7.871075 5.850035 6.088665 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 H 1.088008 1.757594 0.000000 9 C 1.553270 2.165690 2.172751 0.000000 10 H 2.172751 2.506318 3.065382 1.088008 0.000000 11 H 2.165690 3.056953 2.506318 1.090226 1.757594 12 C 2.551515 2.772711 2.775466 1.524457 2.150103 13 H 2.876077 3.185720 2.667736 2.215370 3.091089 14 C 3.577616 3.502704 3.954773 2.513212 2.639565 15 H 3.877832 3.706947 4.497059 2.775682 2.451615 16 H 4.461548 4.315775 4.673876 3.503972 3.718881 11 12 13 14 15 11 H 0.000000 12 C 2.147656 0.000000 13 H 2.548927 1.085283 0.000000 14 C 3.211354 1.308603 2.076108 0.000000 15 H 3.530820 2.094952 3.054899 1.081582 0.000000 16 H 4.125952 2.093292 2.424547 1.081213 1.832370 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 -2.981523 0.206907 0.149440 2 1 0 -3.011427 1.286323 0.210980 3 1 0 -3.904850 -0.303994 0.384960 4 6 0 -1.893770 -0.442077 -0.179277 5 1 0 -1.899664 -1.526677 -0.217290 6 6 0 -0.554179 0.210142 -0.501884 7 1 0 -0.245000 -0.078699 -1.506659 8 1 0 -0.662052 1.292719 -0.489597 9 6 0 0.554179 -0.210142 0.501884 10 1 0 0.662052 -1.292719 0.489597 11 1 0 0.245000 0.078699 1.506659 12 6 0 1.893770 0.442077 0.179278 13 1 0 1.899664 1.526677 0.217289 14 6 0 2.981523 -0.206907 -0.149440 15 1 0 3.011427 -1.286323 -0.210981 16 1 0 3.904849 0.303994 -0.384961 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687518 1.3405917 1.3213443 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0626026158 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007545 0.000153 0.000277 Ang= 0.87 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190594. 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) = -230.174441603 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0076 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 0.000184383 0.000565879 -0.000581474 2 1 -0.000061175 -0.000147435 0.000432191 3 1 0.000135426 -0.000299360 0.000430938 4 6 -0.000088895 0.000951063 -0.001339778 5 1 0.000130411 -0.000481957 0.000388084 6 6 0.000433630 -0.000361964 0.000568562 7 1 0.000125991 -0.000162976 -0.000082029 8 1 -0.000116135 0.000095289 0.000183714 9 6 -0.000433622 0.000361982 -0.000568595 10 1 0.000116134 -0.000095289 -0.000183715 11 1 -0.000126002 0.000162975 0.000082032 12 6 0.000088899 -0.000951101 0.001339846 13 1 -0.000130412 0.000481978 -0.000388119 14 6 -0.000184379 -0.000565917 0.000581531 15 1 0.000061173 0.000147455 -0.000432222 16 1 -0.000135427 0.000299377 -0.000430965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339846 RMS 0.000458878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702372 RMS 0.000270006 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= -1.02D-06 DEPred=-5.96D-05 R= 1.71D-02 Trust test= 1.71D-02 RLast= 8.12D-02 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00237 0.01268 0.01692 Eigenvalues --- 0.02663 0.02681 0.02682 0.03892 0.04018 Eigenvalues --- 0.04906 0.05314 0.05332 0.09008 0.09092 Eigenvalues --- 0.12696 0.13120 0.14980 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16195 0.20959 0.21965 Eigenvalues --- 0.22001 0.23593 0.28519 0.28527 0.29884 Eigenvalues --- 0.37113 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37267 0.40715 Eigenvalues --- 0.53930 0.85446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.60190073D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49145 0.47412 0.03442 Iteration 1 RMS(Cart)= 0.00861118 RMS(Int)= 0.00004265 Iteration 2 RMS(Cart)= 0.00006435 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04389 -0.00014 -0.00038 0.00019 -0.00019 2.04370 R2 2.04320 -0.00011 -0.00011 -0.00013 -0.00025 2.04295 R3 2.47290 -0.00034 0.00025 -0.00082 -0.00057 2.47233 R4 2.05089 -0.00023 -0.00060 0.00029 -0.00032 2.05057 R5 2.88081 -0.00036 -0.00024 -0.00043 -0.00067 2.88013 R6 2.06023 -0.00003 -0.00002 -0.00011 -0.00012 2.06011 R7 2.05604 -0.00021 -0.00092 0.00075 -0.00017 2.05587 R8 2.93526 -0.00035 -0.00070 -0.00063 -0.00134 2.93392 R9 2.05604 -0.00021 -0.00092 0.00075 -0.00017 2.05587 R10 2.06023 -0.00003 -0.00002 -0.00011 -0.00012 2.06011 R11 2.88081 -0.00036 -0.00024 -0.00043 -0.00067 2.88013 R12 2.05089 -0.00023 -0.00060 0.00029 -0.00032 2.05057 R13 2.47290 -0.00034 0.00025 -0.00082 -0.00057 2.47233 R14 2.04389 -0.00014 -0.00038 0.00019 -0.00019 2.04370 R15 2.04320 -0.00011 -0.00011 -0.00013 -0.00025 2.04295 A1 2.02147 -0.00003 -0.00096 0.00087 -0.00009 2.02139 A2 2.13201 0.00002 0.00091 -0.00082 0.00011 2.13212 A3 2.12966 0.00001 0.00004 -0.00004 0.00001 2.12967 A4 2.09429 0.00006 -0.00010 0.00018 0.00011 2.09440 A5 2.17902 -0.00013 0.00105 -0.00172 -0.00064 2.17837 A6 2.00968 0.00008 -0.00087 0.00155 0.00071 2.01039 A7 1.90804 0.00029 -0.00015 0.00081 0.00066 1.90870 A8 1.91366 0.00012 -0.00124 0.00163 0.00039 1.91405 A9 1.95467 -0.00069 -0.00044 -0.00104 -0.00148 1.95318 A10 1.87773 -0.00018 -0.00045 -0.00044 -0.00089 1.87684 A11 1.89814 0.00021 0.00116 -0.00027 0.00090 1.89904 A12 1.90994 0.00027 0.00114 -0.00069 0.00045 1.91039 A13 1.90994 0.00027 0.00114 -0.00069 0.00045 1.91039 A14 1.89814 0.00021 0.00116 -0.00027 0.00090 1.89904 A15 1.95467 -0.00069 -0.00044 -0.00104 -0.00148 1.95318 A16 1.87773 -0.00018 -0.00045 -0.00044 -0.00089 1.87684 A17 1.91366 0.00012 -0.00124 0.00163 0.00039 1.91405 A18 1.90804 0.00029 -0.00015 0.00081 0.00066 1.90870 A19 2.00968 0.00008 -0.00087 0.00155 0.00071 2.01039 A20 2.17902 -0.00013 0.00105 -0.00172 -0.00064 2.17837 A21 2.09429 0.00006 -0.00010 0.00018 0.00011 2.09440 A22 2.13201 0.00002 0.00091 -0.00082 0.00011 2.13212 A23 2.12966 0.00001 0.00004 -0.00004 0.00001 2.12967 A24 2.02147 -0.00003 -0.00096 0.00087 -0.00009 2.02139 D1 3.12721 0.00062 0.01168 0.00190 0.01358 3.14079 D2 0.00803 0.00014 -0.00420 0.00138 -0.00281 0.00522 D3 -0.00491 -0.00022 0.00070 0.00029 0.00099 -0.00392 D4 -3.12409 -0.00070 -0.01518 -0.00023 -0.01540 -3.13949 D5 -2.12804 0.00024 0.02040 -0.00074 0.01966 -2.10837 D6 -0.07346 0.00026 0.01904 0.00016 0.01920 -0.05426 D7 2.05022 0.00022 0.01932 -0.00028 0.01905 2.06927 D8 1.03500 -0.00022 0.00520 -0.00122 0.00398 1.03898 D9 3.08957 -0.00020 0.00384 -0.00032 0.00352 3.09309 D10 -1.06993 -0.00024 0.00413 -0.00076 0.00337 -1.06656 D11 1.01577 0.00012 0.00107 -0.00089 0.00018 1.01595 D12 -1.03093 0.00006 0.00031 0.00017 0.00048 -1.03045 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09489 0.00005 0.00077 -0.00107 -0.00030 -1.09519 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03093 -0.00006 -0.00031 -0.00017 -0.00048 1.03045 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09489 -0.00005 -0.00077 0.00107 0.00030 1.09519 D19 -1.01577 -0.00012 -0.00107 0.00089 -0.00018 -1.01595 D20 1.06993 0.00024 -0.00413 0.00076 -0.00337 1.06656 D21 -2.05022 -0.00022 -0.01933 0.00028 -0.01905 -2.06927 D22 -3.08957 0.00020 -0.00384 0.00032 -0.00352 -3.09309 D23 0.07346 -0.00026 -0.01904 -0.00016 -0.01920 0.05426 D24 -1.03500 0.00022 -0.00520 0.00122 -0.00398 -1.03898 D25 2.12804 -0.00024 -0.02040 0.00074 -0.01966 2.10837 D26 -0.00803 -0.00014 0.00420 -0.00138 0.00281 -0.00522 D27 3.12409 0.00070 0.01518 0.00023 0.01540 3.13949 D28 -3.12721 -0.00062 -0.01168 -0.00190 -0.01358 -3.14079 D29 0.00491 0.00022 -0.00070 -0.00029 -0.00099 0.00392 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.020116 0.001800 NO RMS Displacement 0.008604 0.001200 NO Predicted change in Energy=-3.315414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808255 12.411032 5.285656 2 1 0 1.294278 11.607303 4.749554 3 1 0 -0.271093 12.364957 5.325973 4 6 0 1.483024 13.377497 5.853352 5 1 0 0.959184 14.167166 6.382018 6 6 0 3.001537 13.506451 5.834066 7 1 0 3.377155 13.507687 6.857474 8 1 0 3.435527 12.647522 5.326658 9 6 0 3.463277 14.810803 5.129857 10 1 0 3.029288 15.669732 5.637265 11 1 0 3.087659 14.809567 4.106449 12 6 0 4.981791 14.939756 5.110571 13 1 0 5.505630 14.150087 4.581905 14 6 0 5.656560 15.906221 5.678267 15 1 0 5.170537 16.709950 6.214369 16 1 0 6.735908 15.952297 5.637950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081482 0.000000 3 H 1.081083 1.832125 0.000000 4 C 1.308300 2.094656 2.092915 0.000000 5 H 2.075764 3.054526 2.424205 1.085114 0.000000 6 C 2.512207 2.774466 3.503038 1.524101 2.215401 7 H 3.205076 3.520392 4.118379 2.147776 2.550991 8 H 2.638213 2.449500 3.717375 2.150009 3.091177 9 C 3.582222 3.887364 4.468349 2.549356 2.872744 10 H 3.959260 4.505732 4.680914 2.773439 2.664149 11 H 3.512717 3.726163 4.329500 2.770803 3.181399 12 C 4.882981 4.983305 5.853954 3.903043 4.288920 13 H 5.058153 4.922332 6.091869 4.288921 4.889875 14 C 5.989704 6.194571 6.913880 4.882981 5.058153 15 H 6.194571 6.573285 7.019940 4.983305 4.922332 16 H 6.913880 7.019940 7.878096 5.853954 6.091869 6 7 8 9 10 6 C 0.000000 7 H 1.090162 0.000000 8 H 1.087920 1.756897 0.000000 9 C 1.552562 2.165684 2.172392 0.000000 10 H 2.172392 2.506862 3.065169 1.087920 0.000000 11 H 2.165684 3.057259 2.506862 1.090162 1.756897 12 C 2.549356 2.770803 2.773439 1.524101 2.150009 13 H 2.872744 3.181399 2.664149 2.215401 3.091177 14 C 3.582222 3.512717 3.959260 2.512207 2.638213 15 H 3.887364 3.726163 4.505731 2.774466 2.449500 16 H 4.468349 4.329500 4.680914 3.503038 3.717375 11 12 13 14 15 11 H 0.000000 12 C 2.147776 0.000000 13 H 2.550991 1.085114 0.000000 14 C 3.205076 1.308300 2.075764 0.000000 15 H 3.520393 2.094656 3.054526 1.081482 0.000000 16 H 4.118379 2.092915 2.424205 1.081083 1.832125 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 -2.984132 0.203048 0.151217 2 1 0 -3.018304 1.281695 0.221631 3 1 0 -3.909365 -0.312452 0.367878 4 6 0 -1.893063 -0.439099 -0.178727 5 1 0 -1.898103 -1.522576 -0.238089 6 6 0 -0.556277 0.221555 -0.494046 7 1 0 -0.252431 -0.043011 -1.507029 8 1 0 -0.664597 1.303412 -0.456337 9 6 0 0.556277 -0.221555 0.494046 10 1 0 0.664596 -1.303412 0.456337 11 1 0 0.252431 0.043011 1.507029 12 6 0 1.893063 0.439099 0.178727 13 1 0 1.898103 1.522576 0.238089 14 6 0 2.984132 -0.203048 -0.151217 15 1 0 3.018304 -1.281695 -0.221631 16 1 0 3.909365 0.312452 -0.367878 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2784246 1.3395811 1.3194601 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0834006111 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008725 -0.000109 -0.000182 Ang= -1.00 deg. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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=1190564. 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) = -230.174473290 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0075 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 -0.000072263 -0.000153566 -0.000041074 2 1 -0.000041726 0.000050402 -0.000001231 3 1 -0.000012316 -0.000022589 -0.000025159 4 6 0.000061516 0.000036694 0.000068622 5 1 0.000088236 -0.000035062 -0.000048561 6 6 0.000061507 -0.000105416 0.000034590 7 1 -0.000001683 -0.000019757 0.000023321 8 1 -0.000154559 0.000055888 0.000081033 9 6 -0.000061507 0.000105415 -0.000034582 10 1 0.000154558 -0.000055888 -0.000081033 11 1 0.000001688 0.000019757 -0.000023321 12 6 -0.000061518 -0.000036692 -0.000068632 13 1 -0.000088235 0.000035062 0.000048560 14 6 0.000072262 0.000153562 0.000041080 15 1 0.000041726 -0.000050399 0.000001227 16 1 0.000012316 0.000022588 0.000025160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154559 RMS 0.000067048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225212 RMS 0.000063973 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 5 6 7 DE= -3.17D-05 DEPred=-3.32D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 2.0182D+00 1.6950D-01 Trust test= 9.56D-01 RLast= 5.65D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00237 0.01267 0.01686 Eigenvalues --- 0.02671 0.02681 0.02681 0.03989 0.04024 Eigenvalues --- 0.04917 0.05319 0.05331 0.09081 0.09289 Eigenvalues --- 0.12689 0.13100 0.15152 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.21150 0.21960 Eigenvalues --- 0.22000 0.23852 0.28395 0.28519 0.31403 Eigenvalues --- 0.37195 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37648 0.40616 Eigenvalues --- 0.53930 0.86901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.01721577D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71524 0.14075 0.14017 0.00384 Iteration 1 RMS(Cart)= 0.00073520 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04370 -0.00006 -0.00005 -0.00007 -0.00012 2.04358 R2 2.04295 0.00001 0.00005 -0.00003 0.00002 2.04297 R3 2.47233 0.00019 0.00022 -0.00004 0.00018 2.47251 R4 2.05057 -0.00009 -0.00008 -0.00012 -0.00020 2.05037 R5 2.88013 -0.00001 0.00012 -0.00020 -0.00008 2.88006 R6 2.06011 0.00002 0.00003 -0.00001 0.00002 2.06013 R7 2.05587 -0.00014 -0.00022 -0.00008 -0.00030 2.05557 R8 2.93392 0.00023 0.00026 0.00029 0.00055 2.93447 R9 2.05587 -0.00014 -0.00022 -0.00008 -0.00030 2.05557 R10 2.06011 0.00002 0.00003 -0.00001 0.00002 2.06013 R11 2.88013 -0.00001 0.00012 -0.00020 -0.00008 2.88006 R12 2.05057 -0.00009 -0.00008 -0.00012 -0.00020 2.05037 R13 2.47233 0.00019 0.00022 -0.00004 0.00018 2.47251 R14 2.04370 -0.00006 -0.00005 -0.00007 -0.00012 2.04358 R15 2.04295 0.00001 0.00005 -0.00003 0.00002 2.04297 A1 2.02139 -0.00003 -0.00022 0.00006 -0.00016 2.02123 A2 2.13212 0.00000 0.00021 -0.00019 0.00003 2.13215 A3 2.12967 0.00003 0.00000 0.00013 0.00014 2.12981 A4 2.09440 0.00002 -0.00006 0.00016 0.00011 2.09451 A5 2.17837 0.00007 0.00050 -0.00027 0.00024 2.17862 A6 2.01039 -0.00009 -0.00047 0.00011 -0.00035 2.01004 A7 1.90870 -0.00001 -0.00021 0.00020 -0.00001 1.90869 A8 1.91405 -0.00011 -0.00050 -0.00028 -0.00078 1.91327 A9 1.95318 0.00006 0.00027 -0.00013 0.00014 1.95332 A10 1.87684 0.00001 0.00019 -0.00019 0.00001 1.87685 A11 1.89904 -0.00001 0.00006 0.00020 0.00026 1.89930 A12 1.91039 0.00006 0.00019 0.00020 0.00039 1.91078 A13 1.91039 0.00006 0.00019 0.00020 0.00039 1.91078 A14 1.89904 -0.00001 0.00006 0.00020 0.00026 1.89930 A15 1.95318 0.00006 0.00027 -0.00013 0.00014 1.95332 A16 1.87684 0.00001 0.00019 -0.00019 0.00001 1.87685 A17 1.91405 -0.00011 -0.00050 -0.00028 -0.00078 1.91327 A18 1.90870 -0.00001 -0.00021 0.00020 -0.00001 1.90869 A19 2.01039 -0.00009 -0.00047 0.00011 -0.00035 2.01004 A20 2.17837 0.00007 0.00050 -0.00027 0.00024 2.17862 A21 2.09440 0.00002 -0.00006 0.00016 0.00011 2.09451 A22 2.13212 0.00000 0.00021 -0.00019 0.00003 2.13215 A23 2.12967 0.00003 0.00000 0.00013 0.00014 2.12981 A24 2.02139 -0.00003 -0.00022 0.00006 -0.00016 2.02123 D1 3.14079 -0.00003 -0.00045 -0.00024 -0.00068 3.14011 D2 0.00522 -0.00002 -0.00028 -0.00016 -0.00044 0.00478 D3 -0.00392 0.00000 -0.00009 0.00007 -0.00001 -0.00393 D4 -3.13949 0.00001 0.00008 0.00015 0.00023 -3.13926 D5 -2.10837 0.00002 -0.00123 0.00029 -0.00094 -2.10932 D6 -0.05426 -0.00004 -0.00141 0.00001 -0.00140 -0.05566 D7 2.06927 0.00000 -0.00133 -0.00002 -0.00135 2.06792 D8 1.03898 0.00003 -0.00106 0.00035 -0.00071 1.03827 D9 3.09309 -0.00003 -0.00124 0.00008 -0.00116 3.09193 D10 -1.06656 0.00001 -0.00117 0.00005 -0.00112 -1.06768 D11 1.01595 0.00006 0.00032 0.00031 0.00063 1.01658 D12 -1.03045 0.00002 -0.00005 0.00031 0.00025 -1.03020 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09519 0.00003 0.00037 0.00000 0.00038 -1.09482 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03045 -0.00002 0.00005 -0.00031 -0.00025 1.03020 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09519 -0.00003 -0.00037 0.00000 -0.00038 1.09482 D19 -1.01595 -0.00006 -0.00032 -0.00031 -0.00063 -1.01658 D20 1.06656 -0.00001 0.00117 -0.00005 0.00112 1.06768 D21 -2.06927 0.00000 0.00133 0.00002 0.00135 -2.06792 D22 -3.09309 0.00003 0.00124 -0.00008 0.00116 -3.09193 D23 0.05426 0.00004 0.00141 -0.00001 0.00139 0.05566 D24 -1.03898 -0.00003 0.00106 -0.00035 0.00071 -1.03827 D25 2.10837 -0.00002 0.00123 -0.00029 0.00094 2.10932 D26 -0.00522 0.00002 0.00028 0.00016 0.00044 -0.00478 D27 3.13949 -0.00001 -0.00008 -0.00015 -0.00023 3.13926 D28 -3.14079 0.00003 0.00045 0.00024 0.00068 -3.14011 D29 0.00392 0.00000 0.00009 -0.00007 0.00001 0.00393 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-5.464792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808237 12.410976 5.285594 2 1 0 1.294150 11.607831 4.748646 3 1 0 -0.271120 12.364814 5.325777 4 6 0 1.483088 13.377213 5.853799 5 1 0 0.959423 14.166647 6.382775 6 6 0 3.001529 13.506558 5.834580 7 1 0 3.377066 13.508246 6.858030 8 1 0 3.434964 12.647153 5.327849 9 6 0 3.463286 14.810695 5.129343 10 1 0 3.029850 15.670101 5.636074 11 1 0 3.087748 14.809008 4.105893 12 6 0 4.981726 14.940040 5.110125 13 1 0 5.505391 14.150607 4.581149 14 6 0 5.656577 15.906277 5.678329 15 1 0 5.170665 16.709422 6.215277 16 1 0 6.735935 15.952439 5.638146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081418 0.000000 3 H 1.081091 1.831986 0.000000 4 C 1.308394 2.094701 2.093085 0.000000 5 H 2.075823 3.054497 2.424476 1.085009 0.000000 6 C 2.512412 2.774808 3.503240 1.524061 2.215046 7 H 3.205532 3.521309 4.118798 2.147744 2.550364 8 H 2.637662 2.449235 3.716824 2.149286 3.090313 9 C 3.582227 3.886955 4.468412 2.549684 2.873189 10 H 3.959835 4.505798 4.681625 2.774384 2.665446 11 H 3.512609 3.725273 4.329457 2.771307 3.182229 12 C 4.883131 4.983222 5.854117 3.903325 4.289137 13 H 5.058242 4.922227 6.091930 4.289137 4.889983 14 C 5.989806 6.194491 6.914033 4.883131 5.058242 15 H 6.194491 6.573021 7.019961 4.983222 4.922227 16 H 6.914033 7.019961 7.878290 5.854117 6.091930 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.087759 1.756783 0.000000 9 C 1.552853 2.166141 2.172815 0.000000 10 H 2.172815 2.507459 3.065508 1.087759 0.000000 11 H 2.166141 3.057768 2.507459 1.090175 1.756783 12 C 2.549684 2.771307 2.774384 1.524061 2.149286 13 H 2.873189 3.182229 2.665446 2.215046 3.090313 14 C 3.582227 3.512609 3.959835 2.512412 2.637662 15 H 3.886955 3.725273 4.505798 2.774808 2.449235 16 H 4.468412 4.329457 4.681625 3.503240 3.716824 11 12 13 14 15 11 H 0.000000 12 C 2.147744 0.000000 13 H 2.550364 1.085009 0.000000 14 C 3.205532 1.308394 2.075823 0.000000 15 H 3.521309 2.094701 3.054497 1.081418 0.000000 16 H 4.118798 2.093085 2.424476 1.081091 1.831986 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 -2.984171 0.203303 0.151111 2 1 0 -3.018112 1.281933 0.220900 3 1 0 -3.909442 -0.311762 0.368690 4 6 0 -1.893175 -0.439340 -0.178483 5 1 0 -1.898193 -1.522780 -0.236619 6 6 0 -0.556259 0.220493 -0.494769 7 1 0 -0.252282 -0.045994 -1.507224 8 1 0 -0.665320 1.302191 -0.459328 9 6 0 0.556259 -0.220493 0.494769 10 1 0 0.665320 -1.302191 0.459328 11 1 0 0.252282 0.045994 1.507224 12 6 0 1.893175 0.439340 0.178483 13 1 0 1.898193 1.522780 0.236619 14 6 0 2.984171 -0.203303 -0.151111 15 1 0 3.018112 -1.281933 -0.220900 16 1 0 3.909442 0.311762 -0.368690 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2720618 1.3394502 1.3194300 Standard basis: STO-3G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0753924230 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= 40 RedAO= T EigKep= 1.78D-01 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_anti2again.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000756 -0.000002 -0.000002 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=1190594. 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) = -230.174473709 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0075 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 -0.000001861 0.000015132 -0.000005001 2 1 0.000003927 -0.000009259 0.000001567 3 1 -0.000003172 -0.000003217 -0.000000232 4 6 -0.000026395 -0.000007097 0.000006547 5 1 -0.000007686 0.000005616 0.000006738 6 6 0.000005586 0.000015599 -0.000027834 7 1 0.000004344 0.000018412 -0.000000080 8 1 0.000013944 0.000003471 -0.000012402 9 6 -0.000005586 -0.000015598 0.000027833 10 1 -0.000013945 -0.000003471 0.000012401 11 1 -0.000004345 -0.000018412 0.000000080 12 6 0.000026395 0.000007095 -0.000006545 13 1 0.000007685 -0.000005616 -0.000006738 14 6 0.000001861 -0.000015129 0.000004999 15 1 -0.000003927 0.000009258 -0.000001565 16 1 0.000003172 0.000003217 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027834 RMS 0.000011319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043045 RMS 0.000010526 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 5 6 7 8 DE= -4.19D-07 DEPred=-5.46D-07 R= 7.67D-01 Trust test= 7.67D-01 RLast= 4.58D-03 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00237 0.01267 0.01694 Eigenvalues --- 0.02681 0.02681 0.02696 0.04023 0.04110 Eigenvalues --- 0.04939 0.05306 0.05329 0.09084 0.10350 Eigenvalues --- 0.12690 0.13249 0.15185 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16330 0.21164 0.21961 Eigenvalues --- 0.22000 0.23487 0.28519 0.28788 0.33390 Eigenvalues --- 0.37176 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.39615 0.41255 Eigenvalues --- 0.53930 0.87045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48426085D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73403 0.20593 0.03115 0.02898 -0.00010 Iteration 1 RMS(Cart)= 0.00009408 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 0.00001 0.00002 -0.00001 0.00001 2.04360 R2 2.04297 0.00000 0.00001 0.00000 0.00001 2.04297 R3 2.47251 0.00000 0.00000 0.00001 0.00000 2.47251 R4 2.05037 0.00001 0.00004 -0.00002 0.00002 2.05039 R5 2.88006 0.00004 0.00005 0.00004 0.00009 2.88014 R6 2.06013 0.00000 0.00000 0.00000 0.00000 2.06014 R7 2.05557 0.00001 0.00004 -0.00003 0.00001 2.05557 R8 2.93447 -0.00004 -0.00008 -0.00001 -0.00009 2.93437 R9 2.05557 0.00001 0.00004 -0.00003 0.00001 2.05557 R10 2.06013 0.00000 0.00000 0.00000 0.00000 2.06014 R11 2.88006 0.00004 0.00005 0.00004 0.00009 2.88014 R12 2.05037 0.00001 0.00004 -0.00002 0.00002 2.05039 R13 2.47251 0.00000 0.00000 0.00001 0.00000 2.47251 R14 2.04358 0.00001 0.00002 -0.00001 0.00001 2.04360 R15 2.04297 0.00000 0.00001 0.00000 0.00001 2.04297 A1 2.02123 0.00000 0.00000 -0.00001 -0.00001 2.02121 A2 2.13215 0.00000 0.00003 -0.00004 -0.00001 2.13214 A3 2.12981 0.00000 -0.00004 0.00006 0.00002 2.12983 A4 2.09451 0.00000 -0.00004 0.00004 0.00000 2.09451 A5 2.17862 0.00000 0.00004 -0.00005 -0.00001 2.17861 A6 2.01004 0.00001 0.00000 0.00001 0.00001 2.01005 A7 1.90869 0.00000 -0.00004 0.00005 0.00001 1.90869 A8 1.91327 0.00001 0.00010 -0.00002 0.00008 1.91335 A9 1.95332 0.00001 0.00002 0.00002 0.00004 1.95337 A10 1.87685 0.00001 0.00005 0.00001 0.00006 1.87691 A11 1.89930 -0.00002 -0.00006 -0.00006 -0.00013 1.89917 A12 1.91078 -0.00001 -0.00007 0.00000 -0.00006 1.91072 A13 1.91078 -0.00001 -0.00007 0.00000 -0.00006 1.91072 A14 1.89930 -0.00002 -0.00006 -0.00006 -0.00013 1.89917 A15 1.95332 0.00001 0.00002 0.00002 0.00004 1.95337 A16 1.87685 0.00001 0.00005 0.00001 0.00006 1.87691 A17 1.91327 0.00001 0.00010 -0.00002 0.00008 1.91335 A18 1.90869 0.00000 -0.00004 0.00005 0.00001 1.90869 A19 2.01004 0.00001 0.00000 0.00001 0.00001 2.01005 A20 2.17862 0.00000 0.00004 -0.00005 -0.00001 2.17861 A21 2.09451 0.00000 -0.00004 0.00004 0.00000 2.09451 A22 2.13215 0.00000 0.00003 -0.00004 -0.00001 2.13214 A23 2.12981 0.00000 -0.00004 0.00006 0.00002 2.12983 A24 2.02123 0.00000 0.00000 -0.00001 -0.00001 2.02121 D1 3.14011 0.00001 0.00007 0.00004 0.00011 3.14022 D2 0.00478 0.00001 0.00009 0.00007 0.00016 0.00494 D3 -0.00393 0.00000 -0.00002 -0.00003 -0.00005 -0.00398 D4 -3.13926 0.00000 0.00000 0.00001 0.00001 -3.13926 D5 -2.10932 -0.00001 -0.00026 -0.00001 -0.00027 -2.10958 D6 -0.05566 0.00001 -0.00016 0.00002 -0.00014 -0.05580 D7 2.06792 0.00000 -0.00017 0.00003 -0.00014 2.06778 D8 1.03827 -0.00001 -0.00024 0.00002 -0.00022 1.03805 D9 3.09193 0.00001 -0.00015 0.00005 -0.00009 3.09183 D10 -1.06768 0.00000 -0.00015 0.00006 -0.00009 -1.06777 D11 1.01658 -0.00001 -0.00009 0.00001 -0.00008 1.01650 D12 -1.03020 0.00000 -0.00008 0.00003 -0.00005 -1.03025 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09482 -0.00001 -0.00001 -0.00002 -0.00003 -1.09485 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.03020 0.00000 0.00008 -0.00003 0.00005 1.03025 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09482 0.00001 0.00001 0.00002 0.00003 1.09485 D19 -1.01658 0.00001 0.00009 -0.00001 0.00008 -1.01650 D20 1.06768 0.00000 0.00015 -0.00006 0.00009 1.06777 D21 -2.06792 0.00000 0.00017 -0.00003 0.00014 -2.06778 D22 -3.09193 -0.00001 0.00015 -0.00005 0.00009 -3.09183 D23 0.05566 -0.00001 0.00016 -0.00002 0.00014 0.05580 D24 -1.03827 0.00001 0.00024 -0.00002 0.00022 -1.03805 D25 2.10932 0.00001 0.00026 0.00001 0.00027 2.10958 D26 -0.00478 -0.00001 -0.00009 -0.00007 -0.00016 -0.00494 D27 3.13926 0.00000 0.00000 -0.00001 -0.00001 3.13926 D28 -3.14011 -0.00001 -0.00007 -0.00004 -0.00011 -3.14022 D29 0.00393 0.00000 0.00002 0.00003 0.00005 0.00398 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.697252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3084 -DE/DX = 0.0 ! ! R4 R(4,5) 1.085 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5241 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0878 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R12 R(12,13) 1.085 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3084 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8077 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.1631 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.0291 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.0066 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8257 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.1668 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.3597 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6224 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.9172 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5355 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8218 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4796 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4796 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.8218 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9172 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5355 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6224 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3597 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.1668 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8257 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.0066 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.1631 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.0291 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.8077 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9151 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.274 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2254 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8665 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.8549 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.189 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.4831 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.4885 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 177.1544 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -61.1735 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2458 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.0259 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.7283 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.0259 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.7283 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2458 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 61.1735 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.4831 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -177.1544 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.189 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.4885 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8549 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.274 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8665 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9151 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808237 12.410976 5.285594 2 1 0 1.294150 11.607831 4.748646 3 1 0 -0.271120 12.364814 5.325777 4 6 0 1.483088 13.377213 5.853799 5 1 0 0.959423 14.166647 6.382775 6 6 0 3.001529 13.506558 5.834580 7 1 0 3.377066 13.508246 6.858030 8 1 0 3.434964 12.647153 5.327849 9 6 0 3.463286 14.810695 5.129343 10 1 0 3.029850 15.670101 5.636074 11 1 0 3.087748 14.809008 4.105893 12 6 0 4.981726 14.940040 5.110125 13 1 0 5.505391 14.150607 4.581149 14 6 0 5.656577 15.906277 5.678329 15 1 0 5.170665 16.709422 6.215277 16 1 0 6.735935 15.952439 5.638146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081418 0.000000 3 H 1.081091 1.831986 0.000000 4 C 1.308394 2.094701 2.093085 0.000000 5 H 2.075823 3.054497 2.424476 1.085009 0.000000 6 C 2.512412 2.774808 3.503240 1.524061 2.215046 7 H 3.205532 3.521309 4.118798 2.147744 2.550364 8 H 2.637662 2.449235 3.716824 2.149286 3.090313 9 C 3.582227 3.886955 4.468412 2.549684 2.873189 10 H 3.959835 4.505798 4.681625 2.774384 2.665446 11 H 3.512609 3.725273 4.329457 2.771307 3.182229 12 C 4.883131 4.983222 5.854117 3.903325 4.289137 13 H 5.058242 4.922227 6.091930 4.289137 4.889983 14 C 5.989806 6.194491 6.914033 4.883131 5.058242 15 H 6.194491 6.573021 7.019961 4.983222 4.922227 16 H 6.914033 7.019961 7.878290 5.854117 6.091930 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.087759 1.756783 0.000000 9 C 1.552853 2.166141 2.172815 0.000000 10 H 2.172815 2.507459 3.065508 1.087759 0.000000 11 H 2.166141 3.057768 2.507459 1.090175 1.756783 12 C 2.549684 2.771307 2.774384 1.524061 2.149286 13 H 2.873189 3.182229 2.665446 2.215046 3.090313 14 C 3.582227 3.512609 3.959835 2.512412 2.637662 15 H 3.886955 3.725273 4.505798 2.774808 2.449235 16 H 4.468412 4.329457 4.681625 3.503240 3.716824 11 12 13 14 15 11 H 0.000000 12 C 2.147744 0.000000 13 H 2.550364 1.085009 0.000000 14 C 3.205532 1.308394 2.075823 0.000000 15 H 3.521309 2.094701 3.054497 1.081418 0.000000 16 H 4.118798 2.093085 2.424476 1.081091 1.831986 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 -2.984171 0.203303 0.151111 2 1 0 -3.018112 1.281933 0.220900 3 1 0 -3.909442 -0.311762 0.368690 4 6 0 -1.893175 -0.439340 -0.178483 5 1 0 -1.898193 -1.522780 -0.236619 6 6 0 -0.556259 0.220493 -0.494769 7 1 0 -0.252282 -0.045994 -1.507224 8 1 0 -0.665320 1.302191 -0.459328 9 6 0 0.556259 -0.220493 0.494769 10 1 0 0.665320 -1.302191 0.459328 11 1 0 0.252282 0.045994 1.507224 12 6 0 1.893175 0.439340 0.178483 13 1 0 1.898193 1.522780 0.236619 14 6 0 2.984171 -0.203303 -0.151111 15 1 0 3.018112 -1.281933 -0.220900 16 1 0 3.909442 0.311762 -0.368690 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2720618 1.3394502 1.3194300 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.04979 -11.04946 -11.02508 -11.02506 -11.00947 Alpha occ. eigenvalues -- -11.00947 -1.04697 -1.00033 -0.92656 -0.81846 Alpha occ. eigenvalues -- -0.72133 -0.70816 -0.61618 -0.59213 -0.56702 Alpha occ. eigenvalues -- -0.52151 -0.51758 -0.49200 -0.45271 -0.44752 Alpha occ. eigenvalues -- -0.41457 -0.32621 -0.30694 Alpha virt. eigenvalues -- 0.31889 0.33839 0.57348 0.62409 0.63041 Alpha virt. eigenvalues -- 0.68136 0.70408 0.70445 0.70764 0.71037 Alpha virt. eigenvalues -- 0.75521 0.75583 0.77739 0.94311 0.95345 Alpha virt. eigenvalues -- 1.05615 1.06407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801584 0.392416 0.393868 0.611476 -0.029180 -0.026118 2 H 0.392416 0.602075 -0.024560 -0.026488 0.002164 -0.004363 3 H 0.393868 -0.024560 0.599731 -0.025460 -0.005211 0.001377 4 C 0.611476 -0.026488 -0.025460 4.793079 0.390834 0.376398 5 H -0.029180 0.002164 -0.005211 0.390834 0.611195 -0.025190 6 C -0.026118 -0.004363 0.001377 0.376398 -0.025190 4.727870 7 H 0.000538 0.000061 -0.000038 -0.022655 -0.001540 0.381327 8 H -0.004168 0.000607 0.000023 -0.022066 0.001629 0.383605 9 C 0.000131 0.000042 -0.000018 -0.021203 -0.001243 0.353545 10 H 0.000008 0.000000 0.000000 -0.001971 0.000312 -0.021500 11 H 0.000107 0.000020 -0.000006 -0.001854 0.000016 -0.022144 12 C -0.000003 -0.000001 0.000000 0.000662 -0.000001 -0.021203 13 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.001243 14 C 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000131 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000042 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000018 7 8 9 10 11 12 1 C 0.000538 -0.004168 0.000131 0.000008 0.000107 -0.000003 2 H 0.000061 0.000607 0.000042 0.000000 0.000020 -0.000001 3 H -0.000038 0.000023 -0.000018 0.000000 -0.000006 0.000000 4 C -0.022655 -0.022066 -0.021203 -0.001971 -0.001854 0.000662 5 H -0.001540 0.001629 -0.001243 0.000312 0.000016 -0.000001 6 C 0.381327 0.383605 0.353545 -0.021500 -0.022144 -0.021203 7 H 0.628673 -0.023143 -0.022144 -0.002211 0.001857 -0.001854 8 H -0.023143 0.628686 -0.021500 0.001793 -0.002211 -0.001971 9 C -0.022144 -0.021500 4.727870 0.383605 0.381327 0.376398 10 H -0.002211 0.001793 0.383605 0.628686 -0.023143 -0.022066 11 H 0.001857 -0.002211 0.381327 -0.023143 0.628673 -0.022655 12 C -0.001854 -0.001971 0.376398 -0.022066 -0.022655 4.793079 13 H 0.000016 0.000312 -0.025190 0.001629 -0.001540 0.390834 14 C 0.000107 0.000008 -0.026118 -0.004168 0.000538 0.611476 15 H 0.000020 0.000000 -0.004363 0.000607 0.000061 -0.026488 16 H -0.000006 0.000000 0.001377 0.000023 -0.000038 -0.025460 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 -0.000001 -0.000003 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001243 0.000131 0.000042 -0.000018 7 H 0.000016 0.000107 0.000020 -0.000006 8 H 0.000312 0.000008 0.000000 0.000000 9 C -0.025190 -0.026118 -0.004363 0.001377 10 H 0.001629 -0.004168 0.000607 0.000023 11 H -0.001540 0.000538 0.000061 -0.000038 12 C 0.390834 0.611476 -0.026488 -0.025460 13 H 0.611195 -0.029180 0.002164 -0.005211 14 C -0.029180 4.801584 0.392416 0.393868 15 H 0.002164 0.392416 0.602075 -0.024560 16 H -0.005211 0.393868 -0.024560 0.599731 Mulliken charges: 1 1 C -0.140660 2 H 0.058027 3 H 0.060293 4 C -0.050747 5 H 0.056215 6 C -0.102515 7 H 0.060992 8 H 0.058394 9 C -0.102515 10 H 0.058394 11 H 0.060992 12 C -0.050747 13 H 0.056215 14 C -0.140660 15 H 0.058027 16 H 0.060293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022340 4 C 0.005468 6 C 0.016871 9 C 0.016871 12 C 0.005468 14 C -0.022340 Electronic spatial extent (au): = 918.7305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0975 YY= -34.7055 ZZ= -37.3733 XY= 0.1596 XZ= -0.5963 YZ= 0.2680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7054 YY= 1.6866 ZZ= -0.9812 XY= 0.1596 XZ= -0.5963 YZ= 0.2680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1001.4818 YYYY= -90.0489 ZZZZ= -70.8319 XXXY= 8.6867 XXXZ= -14.1002 YYYX= -1.5900 YYYZ= 0.6573 ZZZX= 0.1014 ZZZY= 0.7508 XXYY= -179.3113 XXZZ= -193.0066 YYZZ= -29.4936 XXYZ= -0.3807 YYXZ= -0.2101 ZZXY= 0.1670 N-N= 2.120753924230D+02 E-N=-9.596619592348D+02 KE= 2.284513014213D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RHF|STO-3G|C6H10|PN813|13-Oct-2015 |0||# opt hf/sto-3g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.8082373213,12.4109760621,5.2855939561|H,1.294149 8766,11.6078312153,4.7486458443|H,-0.2711201995,12.3648139977,5.325777 0824|C,1.4830882891,13.3772133354,5.8537985954|H,0.9594234708,14.16664 66414,6.3827745602|C,3.0015287981,13.5065580141,5.8345798054|H,3.37706 62482,13.5082458451,6.8580299918|H,3.434964498,12.6471525974,5.3278489 506|C,3.4632857719,14.8106954129,5.1293433|H,3.0298500798,15.670100832 2,5.6360741577|H,3.0877483233,14.8090075833,4.1058931136|C,4.981726280 2,14.9400400857,5.1101245019|H,5.5053910952,14.1506067699,4.5811485479 |C,5.6565772526,15.9062773596,5.6783291333|H,5.1706647005,16.709422231 4,6.2152772109|H,6.7359347738,15.9524394165,5.6381460086||Version=EM64 W-G09RevD.01|State=1-A|HF=-230.1744737|RMSD=7.163e-009|RMSF=1.132e-005 |Dipole=0.,0.,0.|Quadrupole=0.1281033,0.0665598,-0.1946631,-0.6805402, -0.2114818,0.9502|PG=C01 [X(C6H10)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 11:29:16 2015.