Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4264. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA _OPT_321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; ----------------- APP Hexadiene OPT ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.62891 3.8299 -1.93899 C 1.1083 2.63942 -2.20316 H 1.03274 4.75227 -1.94145 H 2.69119 3.97347 -1.69998 H 0.04602 2.49586 -2.44218 C 1.94424 1.34606 -2.19969 H 1.67562 0.7455 -3.04353 H 2.98388 1.59319 -2.25426 C 1.67048 0.56139 -0.90317 H 1.94093 1.16122 -0.05939 H 0.63049 0.31595 -0.84766 C 2.5043 -0.73335 -0.90098 C 1.98152 -1.92194 -0.63265 H 3.56702 -0.59245 -1.13964 H 2.57616 -2.8453 -0.63107 H 0.9188 -2.06285 -0.39399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 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) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -136.93 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -16.93 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 103.07 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 43.0696 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 163.0696 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -76.9304 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.112 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 59.888 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 179.888 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.888 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.112 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.888 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 59.888 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.888 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.112 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -130.68 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 49.3213 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 109.32 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -70.6787 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -10.68 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 169.3213 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 1.628906 3.829900 -1.938994 2 6 0 1.108297 2.639424 -2.203164 3 1 0 1.032741 4.752273 -1.941455 4 1 0 2.691188 3.973466 -1.699981 5 1 0 0.046015 2.495859 -2.442180 6 6 0 1.944239 1.346061 -2.199687 7 1 0 1.675622 0.745496 -3.043528 8 1 0 2.983879 1.593186 -2.254255 9 6 0 1.670484 0.561387 -0.903175 10 1 0 1.940930 1.161216 -0.059395 11 1 0 0.630494 0.315954 -0.847657 12 6 0 2.504300 -0.733351 -0.900979 13 6 0 1.981517 -1.921944 -0.632652 14 1 0 3.567017 -0.592450 -1.139644 15 1 0 2.576165 -2.845297 -0.631068 16 1 0 0.918799 -2.062845 -0.393991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 H 3.276542 2.148263 4.205011 3.640917 2.465970 8 H 2.634053 2.148263 3.726206 2.461426 3.079152 9 C 3.428969 2.514809 4.364432 3.649523 2.957976 10 H 3.279044 2.733885 4.154834 3.341132 3.324100 11 H 3.812566 2.732070 4.586842 4.283726 2.763351 12 C 4.760993 3.875580 5.774093 4.777809 4.341228 13 C 5.908855 4.902560 6.867190 6.033131 5.151460 14 H 4.894120 4.197784 5.969214 4.682802 4.861245 15 H 6.867767 5.891374 7.862718 6.902994 6.181402 16 H 6.133167 5.041860 6.989525 6.425265 5.073324 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 3.024610 2.468148 1.070000 0.000000 11 H 2.148263 2.469545 3.024610 1.070000 1.747303 12 C 2.514809 2.732071 2.733885 1.540000 2.148263 13 C 3.624478 3.608480 3.998808 2.517311 3.136263 14 H 2.741336 2.998707 2.521787 2.232508 2.624203 15 H 4.519665 4.418680 4.743532 3.535505 4.096642 16 H 3.991580 3.934414 4.592571 2.776850 3.398717 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.622913 1.325916 0.000000 14 H 3.087656 1.098263 2.130353 0.000000 15 H 3.718340 2.130336 1.098267 2.513117 0.000000 16 H 2.438774 2.130353 1.098263 3.119474 1.848052 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 2.896836 0.199857 -0.321116 2 6 0 1.900341 -0.446592 0.268082 3 1 0 3.856177 -0.278721 -0.559478 4 1 0 2.829743 1.257229 -0.610330 5 1 0 1.967435 -1.503963 0.557301 6 6 0 0.555134 0.224468 0.602292 7 1 0 0.244002 -0.069169 1.583044 8 1 0 0.668669 1.287861 0.567565 9 6 0 -0.505680 -0.212346 -0.425068 10 1 0 -0.195474 0.083017 -1.405595 11 1 0 -0.617809 -1.275931 -0.391711 12 6 0 -1.851575 0.456509 -0.089210 13 6 0 -2.988958 -0.220651 -0.012622 14 1 0 -1.793013 1.539809 0.081708 15 1 0 -3.948800 0.256352 0.226880 16 1 0 -3.047520 -1.303952 -0.183536 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1574828 1.3652586 1.3515897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1250490082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686498089 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17938 -11.17869 -11.16586 -11.16547 -11.16532 Alpha occ. eigenvalues -- -11.16479 -1.09590 -1.04556 -0.97316 -0.86015 Alpha occ. eigenvalues -- -0.76123 -0.74707 -0.65804 -0.62860 -0.60701 Alpha occ. eigenvalues -- -0.57010 -0.56053 -0.52717 -0.49138 -0.49043 Alpha occ. eigenvalues -- -0.45124 -0.36907 -0.35374 Alpha virt. eigenvalues -- 0.18251 0.19256 0.27956 0.28324 0.30234 Alpha virt. eigenvalues -- 0.31286 0.33009 0.34414 0.36241 0.37082 Alpha virt. eigenvalues -- 0.38333 0.38602 0.44260 0.49866 0.52160 Alpha virt. eigenvalues -- 0.59594 0.59946 0.85963 0.90827 0.93217 Alpha virt. eigenvalues -- 0.94112 0.98158 0.99306 1.00415 1.02659 Alpha virt. eigenvalues -- 1.08302 1.09988 1.11590 1.11681 1.12579 Alpha virt. eigenvalues -- 1.18738 1.21673 1.27952 1.29484 1.31213 Alpha virt. eigenvalues -- 1.35206 1.37011 1.38339 1.39761 1.41452 Alpha virt. eigenvalues -- 1.45104 1.46641 1.60237 1.64722 1.70561 Alpha virt. eigenvalues -- 1.74638 1.79019 1.98557 2.14155 2.22803 Alpha virt. eigenvalues -- 2.52612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197638 0.539888 0.391011 0.397668 -0.035010 -0.084221 2 C 0.539888 5.267384 -0.047454 -0.052083 0.394541 0.284004 3 H 0.391011 -0.047454 0.473785 -0.023236 -0.001881 0.002494 4 H 0.397668 -0.052083 -0.023236 0.474453 0.001897 -0.002590 5 H -0.035010 0.394541 -0.001881 0.001897 0.456406 -0.039131 6 C -0.084221 0.284004 0.002494 -0.002590 -0.039131 5.468323 7 H 0.001702 -0.042246 -0.000051 0.000070 -0.000748 0.384420 8 H 0.001640 -0.046633 0.000032 0.001934 0.001967 0.391760 9 C 0.000639 -0.087800 -0.000071 0.000181 0.000714 0.228595 10 H 0.001521 0.000177 -0.000013 0.000153 0.000152 -0.048386 11 H 0.000266 -0.000293 -0.000001 0.000005 0.000947 -0.044709 12 C -0.000056 0.004826 0.000001 -0.000004 -0.000046 -0.083760 13 C 0.000000 -0.000070 0.000000 0.000000 0.000002 0.001854 14 H 0.000002 -0.000027 0.000000 0.000000 0.000000 -0.000982 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000060 7 8 9 10 11 12 1 C 0.001702 0.001640 0.000639 0.001521 0.000266 -0.000056 2 C -0.042246 -0.046633 -0.087800 0.000177 -0.000293 0.004826 3 H -0.000051 0.000032 -0.000071 -0.000013 -0.000001 0.000001 4 H 0.000070 0.001934 0.000181 0.000153 0.000005 -0.000004 5 H -0.000748 0.001967 0.000714 0.000152 0.000947 -0.000046 6 C 0.384420 0.391760 0.228595 -0.048386 -0.044709 -0.083760 7 H 0.491830 -0.021694 -0.047757 0.003296 -0.000902 0.000825 8 H -0.021694 0.493601 -0.045486 -0.001044 0.003021 -0.000999 9 C -0.047757 -0.045486 5.467139 0.382848 0.390936 0.275481 10 H 0.003296 -0.001044 0.382848 0.491038 -0.020732 -0.045099 11 H -0.000902 0.003021 0.390936 -0.020732 0.491995 -0.047419 12 C 0.000825 -0.000999 0.275481 -0.045099 -0.047419 5.266766 13 C 0.000383 0.000123 -0.079548 -0.000172 0.001955 0.546974 14 H 0.000403 0.002071 -0.040164 0.000593 0.002045 0.393506 15 H -0.000006 0.000000 0.002565 -0.000057 0.000045 -0.048074 16 H 0.000025 0.000002 -0.002484 0.000136 0.002037 -0.051694 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000070 -0.000027 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.001854 -0.000982 -0.000074 0.000060 7 H 0.000383 0.000403 -0.000006 0.000025 8 H 0.000123 0.002071 0.000000 0.000002 9 C -0.079548 -0.040164 0.002565 -0.002484 10 H -0.000172 0.000593 -0.000057 0.000136 11 H 0.001955 0.002045 0.000045 0.002037 12 C 0.546974 0.393506 -0.048074 -0.051694 13 C 5.191809 -0.034600 0.390730 0.397456 14 H -0.034600 0.458706 -0.001849 0.001896 15 H 0.390730 -0.001849 0.475731 -0.023288 16 H 0.397456 0.001896 -0.023288 0.473743 Mulliken charges: 1 1 C -0.412686 2 C -0.214212 3 H 0.205385 4 H 0.201554 5 H 0.220190 6 C -0.457659 7 H 0.230451 8 H 0.219705 9 C -0.445789 10 H 0.235590 11 H 0.220806 12 C -0.211227 13 C -0.416897 14 H 0.218400 15 H 0.204277 16 H 0.202112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005746 2 C 0.005978 6 C -0.007504 9 C 0.010607 12 C 0.007173 13 C -0.010508 Electronic spatial extent (au): = 911.1240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0239 Y= -0.0290 Z= 0.0449 Tot= 0.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3301 YY= -36.4066 ZZ= -41.8677 XY= 0.0671 XZ= -1.4788 YZ= -0.5877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1286 YY= 2.7949 ZZ= -2.6662 XY= 0.0671 XZ= -1.4788 YZ= -0.5877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4377 YYY= -0.0353 ZZZ= 0.6930 XYY= -0.2722 XXY= -2.0641 XXZ= -2.7334 XZZ= 1.5320 YZZ= -0.0741 YYZ= 0.3422 XYZ= -3.2946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.8929 YYYY= -94.6019 ZZZZ= -91.1947 XXXY= -4.3140 XXXZ= -33.2668 YYYX= 1.8206 YYYZ= -1.2716 ZZZX= -0.8438 ZZZY= -1.6009 XXYY= -185.8429 XXZZ= -217.3599 YYZZ= -33.7478 XXYZ= -0.4863 YYXZ= -0.2044 ZZXY= 0.6591 N-N= 2.121250490082D+02 E-N=-9.622285013904D+02 KE= 2.310251379718D+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 -0.004050834 0.008706619 0.000855596 2 6 0.006201536 -0.002577510 -0.005029056 3 1 0.007190056 -0.015590328 0.000443127 4 1 -0.015434999 -0.005211443 -0.004834218 5 1 0.014680729 0.006815600 0.004905689 6 6 -0.018937682 0.021837898 0.010659687 7 1 -0.000747122 -0.006257295 -0.008030858 8 1 0.009608962 0.001897258 -0.002203642 9 6 0.018648938 -0.021370775 -0.011711521 10 1 0.001520116 0.006990049 0.007670631 11 1 -0.009416356 -0.001842324 0.003391209 12 6 -0.007300114 0.001876091 0.004427508 13 6 0.004069172 -0.009369731 -0.000477891 14 1 -0.014582421 -0.006565193 0.004579288 15 1 -0.007293800 0.015412689 -0.000565265 16 1 0.015843818 0.005248393 -0.004080284 ------------------------------------------------------------------- Cartesian Forces: Max 0.021837898 RMS 0.009559552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016997366 RMS 0.006975727 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 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 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 --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.03663711D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04211271 RMS(Int)= 0.00093104 Iteration 2 RMS(Cart)= 0.00145782 RMS(Int)= 0.00015513 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00015513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01639 0.00000 -0.02665 -0.02665 2.47897 R2 2.07542 -0.01700 0.00000 -0.04869 -0.04869 2.02674 R3 2.07542 -0.01666 0.00000 -0.04773 -0.04773 2.02769 R4 2.07542 -0.01616 0.00000 -0.04628 -0.04628 2.02913 R5 2.91018 -0.01125 0.00000 -0.03807 -0.03807 2.87211 R6 2.02201 0.01003 0.00000 0.02622 0.02622 2.04823 R7 2.02201 0.00989 0.00000 0.02584 0.02584 2.04784 R8 2.91018 0.00736 0.00000 0.02490 0.02490 2.93508 R9 2.02201 0.01035 0.00000 0.02705 0.02705 2.04906 R10 2.02201 0.00975 0.00000 0.02548 0.02548 2.04749 R11 2.91018 -0.01056 0.00000 -0.03573 -0.03573 2.87445 R12 2.50562 -0.01613 0.00000 -0.02623 -0.02623 2.47939 R13 2.07542 -0.01595 0.00000 -0.04568 -0.04568 2.02974 R14 2.07542 -0.01691 0.00000 -0.04843 -0.04843 2.02699 R15 2.07542 -0.01689 0.00000 -0.04838 -0.04838 2.02703 A1 2.14180 -0.00091 0.00000 -0.00532 -0.00532 2.13647 A2 2.14183 -0.00287 0.00000 -0.01686 -0.01686 2.12497 A3 1.99956 0.00378 0.00000 0.02218 0.02218 2.02174 A4 2.14183 -0.00808 0.00000 -0.04287 -0.04305 2.09879 A5 2.14180 0.00598 0.00000 0.02598 0.02578 2.16758 A6 1.99956 0.00210 0.00000 0.01689 0.01668 2.01624 A7 1.91063 -0.00087 0.00000 -0.00065 -0.00058 1.91005 A8 1.91063 -0.00194 0.00000 -0.00371 -0.00400 1.90663 A9 1.91063 0.00561 0.00000 0.02955 0.02942 1.94005 A10 1.91063 -0.00026 0.00000 -0.01816 -0.01820 1.89243 A11 1.91063 -0.00233 0.00000 -0.01351 -0.01355 1.89709 A12 1.91063 -0.00021 0.00000 0.00649 0.00631 1.91695 A13 1.91063 -0.00297 0.00000 -0.01565 -0.01576 1.89487 A14 1.91063 -0.00056 0.00000 0.00513 0.00494 1.91558 A15 1.91063 0.00748 0.00000 0.03851 0.03834 1.94898 A16 1.91063 -0.00005 0.00000 -0.02005 -0.02014 1.89050 A17 1.91063 -0.00117 0.00000 0.00019 0.00025 1.91088 A18 1.91063 -0.00273 0.00000 -0.00813 -0.00848 1.90215 A19 2.14180 0.00757 0.00000 0.03287 0.03287 2.17466 A20 1.99956 0.00108 0.00000 0.01210 0.01209 2.01165 A21 2.14183 -0.00865 0.00000 -0.04497 -0.04498 2.09686 A22 2.14180 -0.00097 0.00000 -0.00572 -0.00572 2.13608 A23 2.14183 -0.00278 0.00000 -0.01631 -0.01631 2.12552 A24 1.99956 0.00375 0.00000 0.02203 0.02203 2.02158 D1 0.00003 0.00036 0.00000 0.00116 0.00154 0.00157 D2 -3.14157 0.00134 0.00000 0.04014 0.03976 -3.10181 D3 -3.14159 0.00032 0.00000 0.00015 0.00053 -3.14106 D4 0.00000 0.00130 0.00000 0.03913 0.03875 0.03875 D5 -2.38988 0.00062 0.00000 0.02061 0.02038 -2.36950 D6 -0.29548 -0.00141 0.00000 -0.00430 -0.00457 -0.30005 D7 1.79891 0.00058 0.00000 0.01946 0.01917 1.81808 D8 0.75171 0.00153 0.00000 0.05667 0.05697 0.80867 D9 2.84610 -0.00051 0.00000 0.03176 0.03202 2.87812 D10 -1.34269 0.00148 0.00000 0.05552 0.05576 -1.28693 D11 -1.04915 0.00112 0.00000 0.00692 0.00675 -1.04240 D12 1.04524 -0.00111 0.00000 -0.02408 -0.02426 1.02098 D13 3.13964 -0.00021 0.00000 -0.00731 -0.00728 3.13236 D14 3.13964 0.00018 0.00000 -0.00210 -0.00213 3.13751 D15 -1.04915 -0.00204 0.00000 -0.03310 -0.03314 -1.08229 D16 1.04524 -0.00115 0.00000 -0.01633 -0.01615 1.02909 D17 1.04524 0.00205 0.00000 0.02444 0.02444 1.06969 D18 3.13964 -0.00017 0.00000 -0.00656 -0.00657 3.13307 D19 -1.04915 0.00072 0.00000 0.01021 0.01042 -1.03874 D20 -2.28080 -0.00002 0.00000 0.04134 0.04146 -2.23933 D21 0.86082 -0.00016 0.00000 0.03556 0.03560 0.89642 D22 1.90799 -0.00025 0.00000 0.03681 0.03680 1.94479 D23 -1.23358 -0.00039 0.00000 0.03103 0.03093 -1.20265 D24 -0.18640 0.00221 0.00000 0.06623 0.06624 -0.12016 D25 2.95521 0.00206 0.00000 0.06044 0.06038 3.01559 D26 -3.14157 -0.00007 0.00000 -0.00302 -0.00296 3.13865 D27 0.00003 0.00000 0.00000 -0.00111 -0.00105 -0.00102 D28 0.00000 0.00008 0.00000 0.00323 0.00318 0.00317 D29 -3.14159 0.00016 0.00000 0.00514 0.00508 -3.13650 Item Value Threshold Converged? Maximum Force 0.016997 0.000450 NO RMS Force 0.006976 0.000300 NO Maximum Displacement 0.148665 0.001800 NO RMS Displacement 0.041560 0.001200 NO Predicted change in Energy=-5.495727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621770 3.838730 -1.966482 2 6 0 1.127123 2.646812 -2.202104 3 1 0 1.011988 4.720823 -1.948065 4 1 0 2.667451 3.989103 -1.778651 5 1 0 0.076644 2.524051 -2.387599 6 6 0 1.943922 1.365164 -2.188866 7 1 0 1.673951 0.756543 -3.044132 8 1 0 2.996591 1.611764 -2.262497 9 6 0 1.683486 0.547797 -0.894090 10 1 0 1.958103 1.156947 -0.040122 11 1 0 0.629359 0.309326 -0.817371 12 6 0 2.485843 -0.744319 -0.874669 13 6 0 1.978094 -1.933292 -0.651115 14 1 0 3.536832 -0.634129 -1.066894 15 1 0 2.577555 -2.822780 -0.648239 16 1 0 0.931879 -2.074205 -0.460907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311816 0.000000 3 H 1.072502 2.092680 0.000000 4 H 1.073006 2.086545 1.817876 0.000000 5 H 2.071987 1.073771 2.427728 3.038005 0.000000 6 C 2.504349 1.519855 3.490978 2.752604 2.206636 7 H 3.265566 2.140362 4.165941 3.610807 2.471135 8 H 2.633844 2.137729 3.701859 2.448301 3.061700 9 C 3.461802 2.535016 4.356135 3.686899 2.952641 10 H 3.319027 2.753978 4.151697 3.398053 3.304468 11 H 3.842138 2.762082 4.570140 4.314932 2.770581 12 C 4.789887 3.886899 5.761268 4.822391 4.333064 13 C 5.930716 4.909895 6.847823 6.068057 5.147698 14 H 4.948049 4.226107 5.985550 4.757804 4.867367 15 H 6.857624 5.868108 7.813225 6.905626 6.153742 16 H 6.140480 5.035662 6.956325 6.443009 5.058412 6 7 8 9 10 6 C 0.000000 7 H 1.083874 0.000000 8 H 1.083672 1.758332 0.000000 9 C 1.553177 2.160172 2.174583 0.000000 10 H 2.158855 3.043869 2.494848 1.084315 0.000000 11 H 2.173446 2.499928 3.064070 1.083484 1.757309 12 C 2.543759 2.760131 2.781737 1.521091 2.142380 13 C 3.639458 3.613066 4.025085 2.510305 3.150125 14 H 2.791658 3.051846 2.601032 2.204927 2.598961 15 H 4.507094 4.400949 4.737785 3.495796 4.073297 16 H 3.979865 3.903441 4.592944 2.761785 3.416217 11 12 13 14 15 11 H 0.000000 12 C 2.135412 0.000000 13 C 2.622224 1.312037 0.000000 14 H 3.066883 1.074090 2.071318 0.000000 15 H 3.692447 2.092769 1.072638 2.426041 0.000000 16 H 2.428951 2.086768 1.072660 3.037567 1.817610 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 2.913517 0.187449 -0.303634 2 6 0 1.904439 -0.429207 0.264131 3 1 0 3.829184 -0.314089 -0.549143 4 1 0 2.870392 1.230379 -0.552189 5 1 0 1.973896 -1.473777 0.502946 6 6 0 0.572177 0.228524 0.584172 7 1 0 0.257922 -0.059439 1.580719 8 1 0 0.690645 1.305433 0.560127 9 6 0 -0.523864 -0.203770 -0.427843 10 1 0 -0.209358 0.088939 -1.423407 11 1 0 -0.635223 -1.281351 -0.408970 12 6 0 -1.865909 0.438040 -0.110487 13 6 0 -2.994648 -0.218843 0.015592 14 1 0 -1.845281 1.504327 0.017090 15 1 0 -3.921787 0.270315 0.242943 16 1 0 -3.044659 -1.283898 -0.101694 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6959808 1.3561658 1.3435830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8369945209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004958 -0.000694 0.000204 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691732381 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671715 0.005171266 0.000684775 2 6 0.001904095 -0.009183531 0.001049178 3 1 -0.001147420 0.000134274 -0.000636877 4 1 0.001550140 -0.000049249 0.000255288 5 1 -0.002044202 0.000230886 0.000076787 6 6 -0.004881648 0.005031647 0.000393357 7 1 0.001324432 -0.000947541 -0.000666961 8 1 0.000877552 -0.001515806 0.000263138 9 6 0.004056591 -0.006182573 -0.001820027 10 1 -0.000375069 0.001091568 0.000302417 11 1 -0.000980962 0.001743864 0.000802410 12 6 -0.002022600 0.009323560 -0.001429247 13 6 -0.001817274 -0.004689504 0.000023866 14 1 0.002280201 -0.000280155 0.000435985 15 1 0.001291876 0.000101738 0.000064927 16 1 -0.001687428 0.000019557 0.000200983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009323560 RMS 0.002797001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612536 RMS 0.001441864 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.23D-03 DEPred=-5.50D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3349D-01 Trust test= 9.52D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01431 0.01450 Eigenvalues --- 0.03067 0.03069 0.03069 0.03088 0.04079 Eigenvalues --- 0.04141 0.05269 0.05353 0.08954 0.09039 Eigenvalues --- 0.12598 0.12682 0.15554 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.21646 0.21983 Eigenvalues --- 0.22000 0.22312 0.26619 0.28519 0.28684 Eigenvalues --- 0.33798 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36606 0.37152 0.37230 0.37230 0.37293 Eigenvalues --- 0.60479 0.64939 RFO step: Lambda=-1.08699873D-03 EMin= 2.36308256D-03 Quartic linear search produced a step of -0.00377. Iteration 1 RMS(Cart)= 0.09522730 RMS(Int)= 0.00390286 Iteration 2 RMS(Cart)= 0.00546450 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00002357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47897 0.00561 0.00010 0.00774 0.00784 2.48681 R2 2.02674 0.00075 0.00018 -0.00044 -0.00025 2.02648 R3 2.02769 0.00155 0.00018 0.00194 0.00212 2.02980 R4 2.02913 0.00196 0.00017 0.00321 0.00339 2.03252 R5 2.87211 -0.00417 0.00014 -0.01648 -0.01633 2.85578 R6 2.04823 0.00073 -0.00010 0.00335 0.00325 2.05147 R7 2.04784 0.00049 -0.00010 0.00269 0.00260 2.05044 R8 2.93508 -0.00190 -0.00009 -0.00523 -0.00533 2.92975 R9 2.04906 0.00076 -0.00010 0.00347 0.00336 2.05242 R10 2.04749 0.00063 -0.00010 0.00304 0.00294 2.05043 R11 2.87445 -0.00484 0.00013 -0.01868 -0.01854 2.85590 R12 2.47939 0.00505 0.00010 0.00683 0.00693 2.48632 R13 2.02974 0.00212 0.00017 0.00372 0.00390 2.03363 R14 2.02699 0.00064 0.00018 -0.00076 -0.00057 2.02642 R15 2.02703 0.00168 0.00018 0.00228 0.00246 2.02950 A1 2.13647 -0.00114 0.00002 -0.00731 -0.00731 2.12916 A2 2.12497 0.00030 0.00006 0.00092 0.00097 2.12594 A3 2.02174 0.00084 -0.00008 0.00640 0.00630 2.02803 A4 2.09879 -0.00098 0.00016 -0.00734 -0.00722 2.09157 A5 2.16758 0.00096 -0.00010 0.00582 0.00569 2.17327 A6 2.01624 0.00003 -0.00006 0.00204 0.00194 2.01818 A7 1.91005 0.00096 0.00000 0.01017 0.01017 1.92022 A8 1.90663 0.00138 0.00002 0.01219 0.01220 1.91883 A9 1.94005 -0.00117 -0.00011 -0.00171 -0.00180 1.93825 A10 1.89243 -0.00066 0.00007 -0.01029 -0.01032 1.88211 A11 1.89709 0.00005 0.00005 -0.00310 -0.00306 1.89402 A12 1.91695 -0.00056 -0.00002 -0.00755 -0.00759 1.90936 A13 1.89487 0.00007 0.00006 -0.00425 -0.00421 1.89066 A14 1.91558 -0.00057 -0.00002 -0.00533 -0.00539 1.91019 A15 1.94898 -0.00090 -0.00014 0.00010 -0.00004 1.94894 A16 1.89050 -0.00064 0.00008 -0.01078 -0.01078 1.87971 A17 1.91088 0.00057 0.00000 0.00519 0.00519 1.91607 A18 1.90215 0.00146 0.00003 0.01460 0.01464 1.91679 A19 2.17466 0.00044 -0.00012 0.00374 0.00360 2.17827 A20 2.01165 0.00039 -0.00005 0.00342 0.00337 2.01502 A21 2.09686 -0.00082 0.00017 -0.00712 -0.00696 2.08990 A22 2.13608 -0.00131 0.00002 -0.00834 -0.00832 2.12776 A23 2.12552 0.00040 0.00006 0.00156 0.00162 2.12714 A24 2.02158 0.00091 -0.00008 0.00678 0.00670 2.02828 D1 0.00157 -0.00023 -0.00001 -0.00238 -0.00241 -0.00085 D2 -3.10181 -0.00056 -0.00015 -0.01989 -0.02001 -3.12182 D3 -3.14106 0.00015 0.00000 0.00951 0.00948 -3.13157 D4 0.03875 -0.00017 -0.00015 -0.00799 -0.00811 0.03064 D5 -2.36950 0.00027 -0.00008 0.10806 0.10798 -2.26152 D6 -0.30005 0.00086 0.00002 0.10879 0.10884 -0.19121 D7 1.81808 0.00032 -0.00007 0.10636 0.10630 1.92439 D8 0.80867 -0.00002 -0.00022 0.09149 0.09124 0.89991 D9 2.87812 0.00057 -0.00012 0.09222 0.09210 2.97022 D10 -1.28693 0.00004 -0.00021 0.08980 0.08956 -1.19737 D11 -1.04240 0.00036 -0.00003 0.00025 0.00021 -1.04219 D12 1.02098 -0.00070 0.00009 -0.01833 -0.01822 1.00277 D13 3.13236 0.00017 0.00003 -0.00347 -0.00345 3.12892 D14 3.13751 -0.00014 0.00001 -0.00929 -0.00928 3.12823 D15 -1.08229 -0.00119 0.00013 -0.02787 -0.02770 -1.10999 D16 1.02909 -0.00033 0.00006 -0.01301 -0.01293 1.01615 D17 1.06969 0.00095 -0.00009 0.00939 0.00926 1.07895 D18 3.13307 -0.00010 0.00002 -0.00919 -0.00916 3.12391 D19 -1.03874 0.00076 -0.00004 0.00567 0.00561 -1.03313 D20 -2.23933 0.00047 -0.00016 0.13194 0.13176 -2.10757 D21 0.89642 0.00060 -0.00013 0.14008 0.13994 1.03636 D22 1.94479 0.00058 -0.00014 0.13374 0.13360 2.07839 D23 -1.20265 0.00071 -0.00012 0.14187 0.14177 -1.06087 D24 -0.12016 0.00016 -0.00025 0.13518 0.13493 0.01477 D25 3.01559 0.00029 -0.00023 0.14332 0.14310 -3.12449 D26 3.13865 0.00032 0.00001 0.01193 0.01192 -3.13261 D27 -0.00102 0.00014 0.00000 0.00643 0.00642 0.00540 D28 0.00317 0.00018 -0.00001 0.00339 0.00339 0.00656 D29 -3.13650 0.00000 -0.00002 -0.00211 -0.00212 -3.13862 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.393612 0.001800 NO RMS Displacement 0.095485 0.001200 NO Predicted change in Energy=-6.385128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627250 3.844174 -2.037354 2 6 0 1.122722 2.634100 -2.151073 3 1 0 1.007929 4.719598 -2.030392 4 1 0 2.685203 4.011102 -1.956017 5 1 0 0.058735 2.504076 -2.239753 6 6 0 1.938380 1.361939 -2.142905 7 1 0 1.669529 0.742611 -2.993002 8 1 0 2.994102 1.598709 -2.224849 9 6 0 1.691855 0.550602 -0.844995 10 1 0 1.974606 1.168032 0.002609 11 1 0 0.633704 0.328803 -0.753143 12 6 0 2.487931 -0.733925 -0.830278 13 6 0 1.967668 -1.938859 -0.737852 14 1 0 3.555461 -0.617254 -0.900070 15 1 0 2.578175 -2.820321 -0.723533 16 1 0 0.907343 -2.095051 -0.669198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315963 0.000000 3 H 1.072368 2.092138 0.000000 4 H 1.074126 2.091777 1.822292 0.000000 5 H 2.072936 1.075564 2.419367 3.041376 0.000000 6 C 2.503884 1.511212 3.486011 2.758757 2.201573 7 H 3.245727 2.141395 4.144967 3.576306 2.502958 8 H 2.635441 2.139986 3.704408 2.446902 3.071854 9 C 3.503357 2.524028 4.387875 3.767781 2.903186 10 H 3.382875 2.741060 4.204899 3.524800 3.237864 11 H 3.872230 2.740026 4.588081 4.383479 2.696741 12 C 4.812151 3.866767 5.776815 4.880727 4.286288 13 C 5.937007 4.860358 6.850314 6.115621 5.063536 14 H 4.991568 4.249063 6.020759 4.826392 4.874889 15 H 6.859000 5.822966 7.811781 6.942537 6.082410 16 H 6.137141 4.960566 6.949993 6.488590 4.933431 6 7 8 9 10 6 C 0.000000 7 H 1.085593 0.000000 8 H 1.085046 1.754268 0.000000 9 C 1.550359 2.156687 2.167574 0.000000 10 H 2.154564 3.041010 2.487253 1.086095 0.000000 11 H 2.168176 2.502227 3.057787 1.085041 1.753136 12 C 2.533306 2.743595 2.764457 1.511279 2.138842 13 C 3.587519 3.516371 3.972294 2.506983 3.193916 14 H 2.841970 3.128312 2.642094 2.199988 2.549741 15 H 4.462651 4.320951 4.685593 3.487612 4.098602 16 H 3.896874 3.746107 4.518681 2.765111 3.498297 11 12 13 14 15 11 H 0.000000 12 C 2.138574 0.000000 13 C 2.630966 1.315705 0.000000 14 H 3.074618 1.076152 2.072206 0.000000 15 H 3.701193 2.091073 1.072334 2.416559 0.000000 16 H 2.440695 2.092096 1.073964 3.041334 1.822265 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 2.939335 0.205543 -0.214795 2 6 0 1.879008 -0.450635 0.205797 3 1 0 3.853020 -0.294739 -0.469492 4 1 0 2.941076 1.275170 -0.312993 5 1 0 1.915249 -1.521356 0.301085 6 6 0 0.557188 0.192540 0.556337 7 1 0 0.227713 -0.144353 1.534325 8 1 0 0.669592 1.270990 0.596773 9 6 0 -0.533141 -0.172906 -0.483492 10 1 0 -0.206596 0.177552 -1.458248 11 1 0 -0.633586 -1.251936 -0.537525 12 6 0 -1.866006 0.449168 -0.136420 13 6 0 -2.974549 -0.224411 0.083816 14 1 0 -1.873059 1.523564 -0.075379 15 1 0 -3.898562 0.266094 0.319415 16 1 0 -3.005858 -1.296788 0.034581 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9132063 1.3621934 1.3453776 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0669757965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 -0.025479 0.001018 0.000545 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692412125 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049316 -0.000070708 -0.000719746 2 6 0.001900676 -0.000718296 -0.000446817 3 1 -0.000655766 0.000504837 0.000094569 4 1 0.000440514 -0.000068318 0.000358077 5 1 -0.000849536 -0.000117734 0.000445018 6 6 -0.000719525 0.001122208 -0.000523416 7 1 0.000176743 0.000180100 0.000031033 8 1 -0.000222322 -0.000077950 -0.000032282 9 6 0.000188380 -0.001809765 0.000211122 10 1 -0.000029472 -0.000074067 -0.000272812 11 1 0.000193868 0.000118915 0.000246511 12 6 -0.000979465 0.001532784 0.001077508 13 6 -0.000219492 -0.000013064 -0.000459637 14 1 0.000642845 0.000000611 0.000136322 15 1 0.000584203 -0.000607524 -0.000454558 16 1 -0.000500968 0.000097971 0.000309107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900676 RMS 0.000628543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102285 RMS 0.000368728 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.80D-04 DEPred=-6.39D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2642D+00 Trust test= 1.06D+00 RLast= 4.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00242 0.01426 0.01499 Eigenvalues --- 0.03066 0.03069 0.03077 0.03193 0.04048 Eigenvalues --- 0.04130 0.05228 0.05372 0.08968 0.09086 Eigenvalues --- 0.12605 0.12702 0.15224 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16099 0.21105 0.21985 Eigenvalues --- 0.22076 0.22361 0.25714 0.28521 0.29443 Eigenvalues --- 0.33850 0.33875 0.33875 0.33875 0.33999 Eigenvalues --- 0.36320 0.37226 0.37230 0.37232 0.37728 Eigenvalues --- 0.60490 0.64372 RFO step: Lambda=-1.73208677D-04 EMin= 2.06884654D-03 Quartic linear search produced a step of 0.29938. Iteration 1 RMS(Cart)= 0.06674915 RMS(Int)= 0.00184641 Iteration 2 RMS(Cart)= 0.00276190 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00002850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00025 0.00235 -0.00118 0.00117 2.48798 R2 2.02648 0.00079 -0.00008 0.00243 0.00236 2.02884 R3 2.02980 0.00045 0.00063 0.00073 0.00137 2.03117 R4 2.03252 0.00082 0.00101 0.00193 0.00294 2.03546 R5 2.85578 -0.00087 -0.00489 -0.00157 -0.00646 2.84932 R6 2.05147 -0.00017 0.00097 -0.00082 0.00015 2.05162 R7 2.05044 -0.00023 0.00078 -0.00092 -0.00015 2.05029 R8 2.92975 0.00108 -0.00159 0.00613 0.00453 2.93429 R9 2.05242 -0.00026 0.00101 -0.00115 -0.00014 2.05228 R10 2.05043 -0.00019 0.00088 -0.00086 0.00003 2.05046 R11 2.85590 -0.00110 -0.00555 -0.00219 -0.00774 2.84816 R12 2.48632 0.00049 0.00208 -0.00050 0.00157 2.48790 R13 2.03363 0.00063 0.00117 0.00113 0.00229 2.03593 R14 2.02642 0.00083 -0.00017 0.00262 0.00245 2.02887 R15 2.02950 0.00050 0.00074 0.00085 0.00159 2.03109 A1 2.12916 -0.00023 -0.00219 -0.00063 -0.00285 2.12631 A2 2.12594 0.00000 0.00029 -0.00035 -0.00010 2.12584 A3 2.02803 0.00024 0.00189 0.00114 0.00299 2.03103 A4 2.09157 -0.00034 -0.00216 -0.00135 -0.00353 2.08804 A5 2.17327 0.00066 0.00170 0.00318 0.00485 2.17812 A6 2.01818 -0.00033 0.00058 -0.00207 -0.00151 2.01667 A7 1.92022 -0.00017 0.00304 -0.00312 -0.00007 1.92014 A8 1.91883 -0.00022 0.00365 -0.00289 0.00075 1.91958 A9 1.93825 0.00061 -0.00054 0.00496 0.00442 1.94267 A10 1.88211 0.00001 -0.00309 -0.00065 -0.00377 1.87835 A11 1.89402 -0.00019 -0.00092 -0.00098 -0.00190 1.89212 A12 1.90936 -0.00004 -0.00227 0.00256 0.00027 1.90964 A13 1.89066 0.00007 -0.00126 0.00061 -0.00066 1.89001 A14 1.91019 0.00007 -0.00161 0.00184 0.00021 1.91040 A15 1.94894 -0.00021 -0.00001 -0.00052 -0.00053 1.94841 A16 1.87971 -0.00009 -0.00323 0.00054 -0.00271 1.87701 A17 1.91607 0.00004 0.00155 -0.00116 0.00040 1.91647 A18 1.91679 0.00012 0.00438 -0.00124 0.00314 1.91993 A19 2.17827 0.00014 0.00108 0.00062 0.00157 2.17984 A20 2.01502 0.00001 0.00101 -0.00020 0.00069 2.01570 A21 2.08990 -0.00015 -0.00208 -0.00036 -0.00257 2.08733 A22 2.12776 -0.00012 -0.00249 0.00042 -0.00207 2.12569 A23 2.12714 -0.00010 0.00048 -0.00129 -0.00081 2.12633 A24 2.02828 0.00022 0.00201 0.00089 0.00289 2.03117 D1 -0.00085 0.00004 -0.00072 -0.00104 -0.00177 -0.00262 D2 -3.12182 0.00016 -0.00599 0.01375 0.00776 -3.11406 D3 -3.13157 -0.00034 0.00284 -0.01919 -0.01636 3.13525 D4 0.03064 -0.00023 -0.00243 -0.00440 -0.00683 0.02381 D5 -2.26152 0.00018 0.03233 0.03812 0.07045 -2.19107 D6 -0.19121 -0.00005 0.03259 0.03365 0.06624 -0.12497 D7 1.92439 0.00014 0.03182 0.03819 0.07002 1.99440 D8 0.89991 0.00030 0.02732 0.05235 0.07965 0.97957 D9 2.97022 0.00006 0.02757 0.04787 0.07545 3.04567 D10 -1.19737 0.00026 0.02681 0.05241 0.07922 -1.11814 D11 -1.04219 0.00000 0.00006 0.01227 0.01232 -1.02987 D12 1.00277 -0.00002 -0.00545 0.01428 0.00883 1.01159 D13 3.12892 0.00004 -0.00103 0.01363 0.01260 3.14151 D14 3.12823 -0.00003 -0.00278 0.01368 0.01090 3.13913 D15 -1.10999 -0.00006 -0.00829 0.01569 0.00741 -1.10259 D16 1.01615 0.00000 -0.00387 0.01504 0.01117 1.02733 D17 1.07895 0.00009 0.00277 0.01357 0.01634 1.09529 D18 3.12391 0.00007 -0.00274 0.01559 0.01284 3.13675 D19 -1.03313 0.00013 0.00168 0.01494 0.01661 -1.01652 D20 -2.10757 0.00032 0.03945 0.06042 0.09987 -2.00769 D21 1.03636 -0.00001 0.04189 0.02875 0.07063 1.10699 D22 2.07839 0.00034 0.04000 0.06077 0.10078 2.17916 D23 -1.06087 0.00001 0.04244 0.02910 0.07154 -0.98934 D24 0.01477 0.00036 0.04039 0.06155 0.10196 0.11672 D25 -3.12449 0.00002 0.04284 0.02988 0.07272 -3.05178 D26 -3.13261 -0.00056 0.00357 -0.03421 -0.03063 3.11995 D27 0.00540 -0.00042 0.00192 -0.02711 -0.02518 -0.01978 D28 0.00656 -0.00022 0.00101 -0.00127 -0.00027 0.00629 D29 -3.13862 -0.00007 -0.00063 0.00583 0.00518 -3.13344 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.252115 0.001800 NO RMS Displacement 0.066873 0.001200 NO Predicted change in Energy=-1.354895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637344 3.844761 -2.096093 2 6 0 1.124977 2.632305 -2.124688 3 1 0 1.017452 4.721239 -2.083025 4 1 0 2.699193 4.010760 -2.081162 5 1 0 0.055299 2.506172 -2.133017 6 6 0 1.929943 1.357445 -2.110342 7 1 0 1.654767 0.734674 -2.955988 8 1 0 2.986896 1.585263 -2.200381 9 6 0 1.685176 0.550264 -0.806655 10 1 0 1.963387 1.174032 0.037708 11 1 0 0.627599 0.326256 -0.713405 12 6 0 2.486450 -0.726086 -0.784604 13 6 0 1.972672 -1.938190 -0.794937 14 1 0 3.556621 -0.601778 -0.784753 15 1 0 2.592106 -2.815105 -0.797851 16 1 0 0.910711 -2.103676 -0.802611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316582 0.000000 3 H 1.073616 2.092114 0.000000 4 H 1.074849 2.092890 1.825661 0.000000 5 H 2.072692 1.077121 2.415524 3.042474 0.000000 6 C 2.504507 1.507794 3.485469 2.762730 2.198721 7 H 3.226820 2.138396 4.130488 3.548082 2.524635 8 H 2.633913 2.137467 3.704973 2.445408 3.073576 9 C 3.538171 2.527040 4.412710 3.824609 2.870768 10 H 3.433978 2.739608 4.239691 3.616359 3.182364 11 H 3.912964 2.748993 4.619925 4.442727 2.663617 12 C 4.830489 3.863706 5.789404 4.915692 4.263355 13 C 5.937001 4.834899 6.849789 6.129618 5.021865 14 H 5.017464 4.262348 6.038824 4.867377 4.872003 15 H 6.852067 5.795450 7.805619 6.946279 6.044339 16 H 6.130660 4.921718 6.944805 6.497668 4.873644 6 7 8 9 10 6 C 0.000000 7 H 1.085672 0.000000 8 H 1.084968 1.751859 0.000000 9 C 1.552757 2.157444 2.169832 0.000000 10 H 2.156126 3.041463 2.495141 1.086018 0.000000 11 H 2.170457 2.500211 3.059816 1.085055 1.751349 12 C 2.531479 2.745983 2.756302 1.507181 2.135471 13 C 3.548708 3.451870 3.926658 2.505034 3.221694 14 H 2.870857 3.180788 2.666784 2.197722 2.523556 15 H 4.423943 4.258766 4.635319 3.485442 4.123913 16 H 3.837754 3.639626 4.457867 2.764636 3.543675 11 12 13 14 15 11 H 0.000000 12 C 2.137246 0.000000 13 C 2.635069 1.316538 0.000000 14 H 3.073354 1.077366 2.072437 0.000000 15 H 3.706018 2.091731 1.073632 2.414390 0.000000 16 H 2.447995 2.093092 1.074805 3.042509 1.825717 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 2.954893 0.216823 -0.153698 2 6 0 1.870308 -0.453377 0.174774 3 1 0 3.867483 -0.280083 -0.423726 4 1 0 2.973739 1.291394 -0.169323 5 1 0 1.888757 -1.530339 0.173150 6 6 0 0.546327 0.173726 0.531509 7 1 0 0.213653 -0.186228 1.500243 8 1 0 0.652981 1.251238 0.600414 9 6 0 -0.542822 -0.170912 -0.520172 10 1 0 -0.209240 0.192176 -1.487812 11 1 0 -0.646620 -1.248519 -0.593205 12 6 0 -1.869820 0.452368 -0.170613 13 6 0 -2.958788 -0.219100 0.140117 14 1 0 -1.887801 1.529535 -0.160318 15 1 0 -3.874460 0.277340 0.400460 16 1 0 -2.979076 -1.293680 0.148610 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9126230 1.3636775 1.3464973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1019014557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007844 0.000218 0.000158 Ang= -0.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722236. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692516135 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242021 -0.000425756 0.000353869 2 6 -0.000193551 0.000999608 0.000929351 3 1 0.000199252 -0.000096072 -0.000370136 4 1 -0.000171699 0.000056000 -0.000141830 5 1 0.000142893 -0.000045049 -0.000314172 6 6 0.000628299 -0.000834597 -0.000682664 7 1 -0.000106697 -0.000086585 0.000118466 8 1 -0.000099342 0.000014011 0.000113186 9 6 -0.000781920 0.000952571 0.001380773 10 1 -0.000070025 0.000128090 -0.000260155 11 1 0.000138826 -0.000052417 -0.000257238 12 6 0.000697040 -0.001062602 -0.001459902 13 6 0.000216199 0.000404222 -0.000240229 14 1 -0.000260015 -0.000002503 0.000426619 15 1 -0.000239375 0.000085205 0.000210878 16 1 0.000142136 -0.000034126 0.000193186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459902 RMS 0.000505643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906719 RMS 0.000245460 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.04D-04 DEPred=-1.35D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.4270D+00 8.5985D-01 Trust test= 7.68D-01 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00192 0.00238 0.00242 0.01415 0.01740 Eigenvalues --- 0.02998 0.03069 0.03080 0.03494 0.04088 Eigenvalues --- 0.04110 0.05287 0.05375 0.08986 0.09153 Eigenvalues --- 0.12631 0.12715 0.15389 0.15997 0.16000 Eigenvalues --- 0.16001 0.16015 0.16101 0.21008 0.21985 Eigenvalues --- 0.22004 0.22812 0.26491 0.28532 0.29487 Eigenvalues --- 0.33849 0.33875 0.33875 0.33875 0.34021 Eigenvalues --- 0.36532 0.37226 0.37230 0.37233 0.37725 Eigenvalues --- 0.60487 0.64799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11704267D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84364 0.15636 Iteration 1 RMS(Cart)= 0.00987187 RMS(Int)= 0.00005295 Iteration 2 RMS(Cart)= 0.00008517 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48798 -0.00052 -0.00018 -0.00075 -0.00093 2.48705 R2 2.02884 -0.00020 -0.00037 0.00023 -0.00014 2.02870 R3 2.03117 -0.00016 -0.00021 -0.00009 -0.00030 2.03087 R4 2.03546 -0.00013 -0.00046 0.00038 -0.00008 2.03538 R5 2.84932 0.00055 0.00101 0.00058 0.00159 2.85091 R6 2.05162 -0.00002 -0.00002 -0.00017 -0.00019 2.05143 R7 2.05029 -0.00010 0.00002 -0.00042 -0.00040 2.04990 R8 2.93429 -0.00020 -0.00071 0.00098 0.00027 2.93455 R9 2.05228 -0.00015 0.00002 -0.00056 -0.00053 2.05174 R10 2.05046 -0.00015 0.00000 -0.00048 -0.00049 2.04997 R11 2.84816 0.00080 0.00121 0.00105 0.00226 2.85042 R12 2.48790 -0.00047 -0.00025 -0.00052 -0.00076 2.48713 R13 2.03593 -0.00026 -0.00036 -0.00014 -0.00050 2.03542 R14 2.02887 -0.00021 -0.00038 0.00025 -0.00014 2.02874 R15 2.03109 -0.00014 -0.00025 0.00003 -0.00022 2.03087 A1 2.12631 0.00008 0.00045 -0.00003 0.00041 2.12672 A2 2.12584 0.00004 0.00001 0.00014 0.00015 2.12599 A3 2.03103 -0.00012 -0.00047 -0.00009 -0.00056 2.03046 A4 2.08804 0.00004 0.00055 -0.00025 0.00027 2.08831 A5 2.17812 0.00006 -0.00076 0.00143 0.00064 2.17876 A6 2.01667 -0.00009 0.00024 -0.00084 -0.00063 2.01603 A7 1.92014 0.00007 0.00001 -0.00008 -0.00007 1.92007 A8 1.91958 0.00001 -0.00012 -0.00031 -0.00043 1.91915 A9 1.94267 -0.00005 -0.00069 0.00093 0.00024 1.94291 A10 1.87835 0.00008 0.00059 0.00055 0.00114 1.87949 A11 1.89212 -0.00010 0.00030 -0.00129 -0.00099 1.89113 A12 1.90964 -0.00001 -0.00004 0.00017 0.00013 1.90977 A13 1.89001 0.00011 0.00010 0.00040 0.00051 1.89052 A14 1.91040 0.00014 -0.00003 -0.00085 -0.00089 1.90952 A15 1.94841 -0.00091 0.00008 -0.00426 -0.00418 1.94423 A16 1.87701 -0.00002 0.00042 0.00171 0.00213 1.87913 A17 1.91647 0.00048 -0.00006 0.00328 0.00322 1.91969 A18 1.91993 0.00023 -0.00049 -0.00006 -0.00056 1.91937 A19 2.17984 -0.00021 -0.00025 -0.00046 -0.00072 2.17913 A20 2.01570 0.00008 -0.00011 0.00038 0.00027 2.01598 A21 2.08733 0.00013 0.00040 0.00027 0.00066 2.08800 A22 2.12569 0.00016 0.00032 0.00065 0.00097 2.12665 A23 2.12633 -0.00002 0.00013 -0.00043 -0.00031 2.12602 A24 2.03117 -0.00013 -0.00045 -0.00021 -0.00067 2.03050 D1 -0.00262 -0.00017 0.00028 -0.00021 0.00007 -0.00255 D2 -3.11406 -0.00047 -0.00121 -0.01438 -0.01560 -3.12965 D3 3.13525 0.00027 0.00256 0.00707 0.00963 -3.13830 D4 0.02381 -0.00003 0.00107 -0.00710 -0.00603 0.01778 D5 -2.19107 0.00006 -0.01101 0.02135 0.01033 -2.18074 D6 -0.12497 0.00020 -0.01036 0.02179 0.01143 -0.11354 D7 1.99440 0.00016 -0.01095 0.02241 0.01146 2.00587 D8 0.97957 -0.00024 -0.01245 0.00769 -0.00476 0.97480 D9 3.04567 -0.00009 -0.01180 0.00813 -0.00367 3.04200 D10 -1.11814 -0.00014 -0.01239 0.00875 -0.00363 -1.12178 D11 -1.02987 0.00001 -0.00193 0.00501 0.00308 -1.02679 D12 1.01159 0.00012 -0.00138 0.00680 0.00542 1.01702 D13 3.14151 -0.00009 -0.00197 0.00332 0.00135 -3.14033 D14 3.13913 0.00001 -0.00170 0.00537 0.00367 -3.14039 D15 -1.10259 0.00012 -0.00116 0.00717 0.00601 -1.09658 D16 1.02733 -0.00009 -0.00175 0.00368 0.00193 1.02926 D17 1.09529 -0.00002 -0.00255 0.00534 0.00279 1.09807 D18 3.13675 0.00010 -0.00201 0.00714 0.00513 -3.14130 D19 -1.01652 -0.00012 -0.00260 0.00365 0.00106 -1.01546 D20 -2.00769 -0.00008 -0.01562 0.02492 0.00930 -1.99839 D21 1.10699 0.00021 -0.01104 0.03302 0.02197 1.12896 D22 2.17916 0.00005 -0.01576 0.02498 0.00922 2.18839 D23 -0.98934 0.00034 -0.01119 0.03307 0.02189 -0.96744 D24 0.11672 -0.00035 -0.01594 0.02094 0.00500 0.12172 D25 -3.05178 -0.00006 -0.01137 0.02904 0.01767 -3.03411 D26 3.11995 0.00033 0.00479 0.00435 0.00914 3.12909 D27 -0.01978 -0.00002 0.00394 -0.00337 0.00056 -0.01922 D28 0.00629 0.00003 0.00004 -0.00405 -0.00401 0.00228 D29 -3.13344 -0.00032 -0.00081 -0.01178 -0.01259 3.13716 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.033179 0.001800 NO RMS Displacement 0.009867 0.001200 NO Predicted change in Energy=-2.203588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638565 3.845527 -2.101211 2 6 0 1.124359 2.634137 -2.116003 3 1 0 1.020560 4.723344 -2.100123 4 1 0 2.700561 4.010098 -2.094893 5 1 0 0.054562 2.509443 -2.125025 6 6 0 1.927269 1.356966 -2.103738 7 1 0 1.647779 0.734326 -2.947935 8 1 0 2.984125 1.583085 -2.196614 9 6 0 1.684559 0.549970 -0.799382 10 1 0 1.963100 1.173641 0.044580 11 1 0 0.627659 0.323718 -0.706888 12 6 0 2.487930 -0.726580 -0.784549 13 6 0 1.974958 -1.938430 -0.806613 14 1 0 3.557577 -0.601273 -0.767308 15 1 0 2.593844 -2.815649 -0.805934 16 1 0 0.913185 -2.103987 -0.820169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316090 0.000000 3 H 1.073543 2.091844 0.000000 4 H 1.074690 2.092398 1.825144 0.000000 5 H 2.072379 1.077077 2.415601 3.042069 0.000000 6 C 2.505253 1.508635 3.486349 2.763543 2.199020 7 H 3.224375 2.139009 4.126069 3.544956 2.523205 8 H 2.634061 2.137742 3.704878 2.445639 3.073370 9 C 3.543666 2.528056 4.421524 3.831853 2.872935 10 H 3.442196 2.739462 4.253060 3.628593 3.183405 11 H 3.920358 2.751428 4.631650 4.451167 2.667761 12 C 4.833134 3.863485 5.795307 4.919180 4.264974 13 C 5.936607 4.831810 6.852976 6.129532 5.020927 14 H 5.023538 4.267014 6.046850 4.874598 4.877609 15 H 6.852851 5.794466 7.809389 6.947203 6.045210 16 H 6.128945 4.916666 6.947104 6.496282 4.870690 6 7 8 9 10 6 C 0.000000 7 H 1.085570 0.000000 8 H 1.084759 1.752340 0.000000 9 C 1.552899 2.156761 2.169898 0.000000 10 H 2.156423 3.040981 2.496615 1.085736 0.000000 11 H 2.169742 2.496305 3.059122 1.084796 1.752277 12 C 2.528985 2.742324 2.752216 1.508378 2.138631 13 C 3.541814 3.440339 3.918111 2.505298 3.226400 14 H 2.877264 3.191596 2.672674 2.198769 2.520286 15 H 4.420332 4.252708 4.629814 3.486292 4.127426 16 H 3.828069 3.622574 4.447235 2.763863 3.548656 11 12 13 14 15 11 H 0.000000 12 C 2.137701 0.000000 13 C 2.634858 1.316134 0.000000 14 H 3.073057 1.077099 2.072249 0.000000 15 H 3.705579 2.091861 1.073560 2.415312 0.000000 16 H 2.447061 2.092449 1.074688 3.041998 1.825179 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 2.956982 0.219385 -0.144780 2 6 0 1.869858 -0.453940 0.166485 3 1 0 3.874199 -0.274273 -0.404607 4 1 0 2.976453 1.293895 -0.147597 5 1 0 1.890194 -1.530812 0.161044 6 6 0 0.543987 0.169051 0.526944 7 1 0 0.210834 -0.198942 1.492373 8 1 0 0.649418 1.245974 0.603241 9 6 0 -0.544378 -0.169806 -0.527632 10 1 0 -0.210056 0.197385 -1.493149 11 1 0 -0.649828 -1.246794 -0.603529 12 6 0 -1.870401 0.453747 -0.169792 13 6 0 -2.956179 -0.218477 0.148656 14 1 0 -1.892330 1.530620 -0.172439 15 1 0 -3.873410 0.276148 0.406662 16 1 0 -2.974685 -1.292959 0.158718 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9161167 1.3636614 1.3464437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0953833294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002323 0.000029 -0.000067 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692532658 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013652 0.000103107 -0.000111919 2 6 -0.000286317 0.000031372 -0.000448957 3 1 0.000114563 -0.000082200 0.000106280 4 1 -0.000037046 0.000048872 0.000076633 5 1 0.000091526 -0.000024547 0.000139604 6 6 0.000129492 -0.000080009 0.000161746 7 1 -0.000086622 0.000042118 0.000014217 8 1 0.000024109 -0.000018599 0.000053198 9 6 -0.000208015 0.000224694 0.000085085 10 1 0.000044470 -0.000117054 -0.000077316 11 1 -0.000007686 -0.000004823 -0.000086168 12 6 0.000427921 -0.000155491 0.000309392 13 6 -0.000023463 -0.000043479 0.000202322 14 1 -0.000101319 0.000030469 -0.000196321 15 1 -0.000126538 0.000094267 -0.000100242 16 1 0.000031273 -0.000048696 -0.000127555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448957 RMS 0.000145815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215613 RMS 0.000079186 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 3 4 5 DE= -1.65D-05 DEPred=-2.20D-05 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 1.4461D+00 1.5587D-01 Trust test= 7.50D-01 RLast= 5.20D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00202 0.00239 0.00242 0.01418 0.01951 Eigenvalues --- 0.03016 0.03071 0.03136 0.03891 0.04062 Eigenvalues --- 0.04347 0.05202 0.05340 0.08948 0.09124 Eigenvalues --- 0.12622 0.12806 0.15292 0.15986 0.16000 Eigenvalues --- 0.16000 0.16020 0.16117 0.20724 0.21334 Eigenvalues --- 0.22007 0.22903 0.25950 0.28513 0.29500 Eigenvalues --- 0.33850 0.33863 0.33875 0.33875 0.34046 Eigenvalues --- 0.36433 0.37206 0.37228 0.37255 0.37837 Eigenvalues --- 0.60493 0.64824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.30845447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77128 0.19508 0.03364 Iteration 1 RMS(Cart)= 0.00263853 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 0.00010 0.00017 -0.00005 0.00013 2.48718 R2 2.02870 -0.00013 -0.00005 -0.00030 -0.00034 2.02836 R3 2.03087 -0.00003 0.00002 -0.00007 -0.00005 2.03082 R4 2.03538 -0.00009 -0.00008 -0.00015 -0.00023 2.03515 R5 2.85091 0.00012 -0.00015 0.00077 0.00063 2.85154 R6 2.05143 -0.00001 0.00004 -0.00009 -0.00006 2.05138 R7 2.04990 0.00002 0.00010 -0.00010 -0.00001 2.04989 R8 2.93455 0.00001 -0.00021 -0.00003 -0.00024 2.93431 R9 2.05174 -0.00012 0.00013 -0.00041 -0.00028 2.05146 R10 2.04997 0.00000 0.00011 -0.00016 -0.00005 2.04992 R11 2.85042 0.00022 -0.00026 0.00122 0.00096 2.85139 R12 2.48713 0.00004 0.00012 -0.00008 0.00004 2.48717 R13 2.03542 -0.00010 0.00004 -0.00029 -0.00026 2.03517 R14 2.02874 -0.00015 -0.00005 -0.00034 -0.00039 2.02835 R15 2.03087 -0.00002 0.00000 -0.00003 -0.00004 2.03083 A1 2.12672 0.00003 0.00000 0.00022 0.00023 2.12694 A2 2.12599 0.00004 -0.00003 0.00029 0.00026 2.12625 A3 2.03046 -0.00007 0.00003 -0.00050 -0.00047 2.02999 A4 2.08831 0.00007 0.00006 0.00035 0.00041 2.08872 A5 2.17876 -0.00006 -0.00031 -0.00008 -0.00039 2.17837 A6 2.01603 0.00000 0.00020 -0.00028 -0.00008 2.01596 A7 1.92007 -0.00011 0.00002 -0.00068 -0.00066 1.91941 A8 1.91915 0.00000 0.00007 0.00029 0.00037 1.91952 A9 1.94291 0.00018 -0.00020 0.00054 0.00034 1.94325 A10 1.87949 0.00006 -0.00013 0.00066 0.00052 1.88001 A11 1.89113 -0.00003 0.00029 -0.00049 -0.00020 1.89093 A12 1.90977 -0.00010 -0.00004 -0.00033 -0.00037 1.90940 A13 1.89052 0.00006 -0.00009 0.00038 0.00028 1.89080 A14 1.90952 -0.00003 0.00020 -0.00054 -0.00034 1.90917 A15 1.94423 -0.00008 0.00097 -0.00175 -0.00078 1.94345 A16 1.87913 0.00003 -0.00040 0.00121 0.00082 1.87995 A17 1.91969 -0.00003 -0.00075 0.00065 -0.00010 1.91959 A18 1.91937 0.00005 0.00002 0.00015 0.00017 1.91954 A19 2.17913 -0.00015 0.00011 -0.00081 -0.00069 2.17843 A20 2.01598 0.00003 -0.00009 0.00013 0.00005 2.01602 A21 2.08800 0.00012 -0.00007 0.00066 0.00060 2.08859 A22 2.12665 0.00003 -0.00015 0.00040 0.00025 2.12690 A23 2.12602 0.00004 0.00010 0.00015 0.00025 2.12626 A24 2.03050 -0.00007 0.00006 -0.00054 -0.00048 2.03002 D1 -0.00255 0.00003 0.00004 -0.00086 -0.00081 -0.00336 D2 -3.12965 0.00015 0.00331 0.00030 0.00361 -3.12605 D3 -3.13830 -0.00012 -0.00165 -0.00158 -0.00323 -3.14153 D4 0.01778 -0.00001 0.00161 -0.00042 0.00119 0.01897 D5 -2.18074 -0.00006 -0.00473 0.00041 -0.00432 -2.18506 D6 -0.11354 -0.00006 -0.00484 0.00098 -0.00386 -0.11740 D7 2.00587 -0.00006 -0.00498 0.00113 -0.00385 2.00202 D8 0.97480 0.00005 -0.00159 0.00152 -0.00007 0.97473 D9 3.04200 0.00006 -0.00170 0.00209 0.00039 3.04240 D10 -1.12178 0.00005 -0.00183 0.00223 0.00040 -1.12138 D11 -1.02679 -0.00007 -0.00112 -0.00101 -0.00213 -1.02892 D12 1.01702 -0.00001 -0.00154 0.00035 -0.00119 1.01583 D13 -3.14033 -0.00002 -0.00073 -0.00098 -0.00171 3.14114 D14 -3.14039 -0.00002 -0.00121 -0.00019 -0.00139 3.14141 D15 -1.09658 0.00003 -0.00162 0.00118 -0.00044 -1.09702 D16 1.02926 0.00003 -0.00082 -0.00016 -0.00097 1.02829 D17 1.09807 -0.00002 -0.00119 -0.00051 -0.00170 1.09638 D18 -3.14130 0.00003 -0.00161 0.00085 -0.00075 3.14113 D19 -1.01546 0.00003 -0.00080 -0.00048 -0.00128 -1.01674 D20 -1.99839 0.00006 -0.00549 0.00309 -0.00240 -2.00079 D21 1.12896 -0.00005 -0.00740 0.00129 -0.00611 1.12285 D22 2.18839 0.00006 -0.00550 0.00331 -0.00219 2.18620 D23 -0.96744 -0.00005 -0.00741 0.00152 -0.00590 -0.97334 D24 0.12172 0.00001 -0.00457 0.00134 -0.00324 0.11849 D25 -3.03411 -0.00010 -0.00649 -0.00046 -0.00694 -3.04105 D26 3.12909 -0.00014 -0.00106 -0.00204 -0.00310 3.12598 D27 -0.01922 0.00005 0.00072 0.00011 0.00082 -0.01840 D28 0.00228 -0.00003 0.00093 -0.00018 0.00075 0.00303 D29 3.13716 0.00017 0.00270 0.00197 0.00468 -3.14135 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011823 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-2.638040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637822 3.845180 -2.100496 2 6 0 1.124198 2.633518 -2.118787 3 1 0 1.019692 4.722684 -2.098084 4 1 0 2.699645 4.010491 -2.090275 5 1 0 0.054640 2.507899 -2.128659 6 6 0 1.928282 1.356719 -2.104078 7 1 0 1.649569 0.733229 -2.947867 8 1 0 2.985158 1.583186 -2.195832 9 6 0 1.684886 0.550658 -0.799423 10 1 0 1.963825 1.174209 0.044303 11 1 0 0.627885 0.324704 -0.707641 12 6 0 2.488333 -0.726448 -0.784719 13 6 0 1.974253 -1.937898 -0.804160 14 1 0 3.557953 -0.601390 -0.773564 15 1 0 2.592076 -2.815609 -0.806570 16 1 0 0.912375 -2.102797 -0.815954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316157 0.000000 3 H 1.073361 2.091880 0.000000 4 H 1.074663 2.092582 1.824698 0.000000 5 H 2.072578 1.076955 2.416098 3.042254 0.000000 6 C 2.505358 1.508968 3.486444 2.763639 2.199172 7 H 3.225277 2.138805 4.127302 3.546628 2.522768 8 H 2.634581 2.138295 3.705274 2.446318 3.073686 9 C 3.542440 2.528517 4.419819 3.829684 2.873215 10 H 3.441006 2.741079 4.251221 3.625238 3.185198 11 H 3.918388 2.751051 4.629154 4.448471 2.667254 12 C 4.832641 3.863933 5.794383 4.918101 4.264979 13 C 5.936131 4.832047 6.851917 6.128916 5.020391 14 H 5.021915 4.265843 6.045070 4.872357 4.876183 15 H 6.852077 5.793925 7.808090 6.946590 6.043695 16 H 6.128192 4.916800 6.945686 6.495422 4.870054 6 7 8 9 10 6 C 0.000000 7 H 1.085541 0.000000 8 H 1.084755 1.752649 0.000000 9 C 1.552772 2.156476 2.169511 0.000000 10 H 2.156413 3.040773 2.495714 1.085587 0.000000 11 H 2.169360 2.495865 3.058631 1.084772 1.752660 12 C 2.528626 2.741057 2.751815 1.508888 2.138898 13 C 3.542089 3.440322 3.918764 2.505327 3.225710 14 H 2.874071 3.186021 2.668953 2.199151 2.522479 15 H 4.419556 4.250615 4.629682 3.486374 4.127631 16 H 3.828782 3.623748 4.448253 2.763669 3.547444 11 12 13 14 15 11 H 0.000000 12 C 2.138254 0.000000 13 C 2.634652 1.316156 0.000000 14 H 3.073645 1.076964 2.072509 0.000000 15 H 3.705321 2.091850 1.073354 2.415942 0.000000 16 H 2.446513 2.092595 1.074669 3.042220 1.824715 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 2.956495 0.218690 -0.146128 2 6 0 1.870070 -0.454141 0.168909 3 1 0 3.873033 -0.275108 -0.407331 4 1 0 2.975610 1.293161 -0.152993 5 1 0 1.889759 -1.530908 0.164617 6 6 0 0.543811 0.170061 0.527228 7 1 0 0.209876 -0.197214 1.492628 8 1 0 0.649249 1.247070 0.602249 9 6 0 -0.543886 -0.169465 -0.527635 10 1 0 -0.209904 0.198043 -1.492981 11 1 0 -0.648825 -1.246528 -0.602824 12 6 0 -1.870355 0.454065 -0.169259 13 6 0 -2.956211 -0.219198 0.146810 14 1 0 -1.890930 1.530827 -0.166051 15 1 0 -3.872908 0.274268 0.408052 16 1 0 -2.974504 -1.293680 0.155080 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9058370 1.3638508 1.3466254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0945615421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 0.000016 -0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535222 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007522 -0.000019208 -0.000002390 2 6 0.000037249 -0.000010343 0.000000832 3 1 -0.000004217 0.000012065 0.000007551 4 1 -0.000007890 -0.000002831 -0.000006192 5 1 0.000016056 -0.000008149 -0.000013833 6 6 -0.000008421 0.000050616 -0.000027279 7 1 -0.000002625 -0.000002557 -0.000012503 8 1 -0.000004169 0.000025243 -0.000018383 9 6 -0.000034368 0.000007750 0.000023963 10 1 0.000000897 -0.000035645 -0.000002713 11 1 0.000014454 -0.000035540 0.000023890 12 6 0.000015869 -0.000008629 0.000039636 13 6 -0.000023281 0.000026576 -0.000054840 14 1 -0.000021712 0.000016728 0.000006645 15 1 0.000002890 -0.000017890 0.000002257 16 1 0.000011747 0.000001815 0.000033359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054840 RMS 0.000020908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089187 RMS 0.000018722 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 3 4 5 6 DE= -2.56D-06 DEPred=-2.64D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.4461D+00 4.9457D-02 Trust test= 9.72D-01 RLast= 1.65D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00239 0.00243 0.01418 0.01924 Eigenvalues --- 0.03022 0.03072 0.03207 0.03957 0.04090 Eigenvalues --- 0.04451 0.05122 0.05330 0.08972 0.09218 Eigenvalues --- 0.12623 0.12974 0.15060 0.15986 0.16000 Eigenvalues --- 0.16000 0.16052 0.16125 0.20206 0.21305 Eigenvalues --- 0.22004 0.22858 0.26559 0.28472 0.29627 Eigenvalues --- 0.33838 0.33863 0.33875 0.33875 0.34287 Eigenvalues --- 0.36231 0.37156 0.37228 0.37251 0.37841 Eigenvalues --- 0.60497 0.64835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.75006103D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92410 0.05292 0.01841 0.00457 Iteration 1 RMS(Cart)= 0.00072906 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 -0.00001 0.00001 0.00000 0.00000 2.48718 R2 2.02836 0.00001 0.00002 0.00000 0.00002 2.02837 R3 2.03082 -0.00001 0.00000 -0.00003 -0.00002 2.03080 R4 2.03515 -0.00001 0.00001 -0.00006 -0.00005 2.03510 R5 2.85154 -0.00005 -0.00005 -0.00009 -0.00014 2.85139 R6 2.05138 0.00001 0.00001 0.00002 0.00003 2.05141 R7 2.04989 0.00000 0.00001 0.00000 0.00001 2.04990 R8 2.93431 0.00009 -0.00001 0.00026 0.00025 2.93456 R9 2.05146 -0.00002 0.00003 -0.00010 -0.00006 2.05140 R10 2.04992 0.00000 0.00001 -0.00002 -0.00001 2.04991 R11 2.85139 -0.00002 -0.00009 0.00005 -0.00004 2.85134 R12 2.48717 -0.00001 0.00001 0.00000 0.00000 2.48718 R13 2.03517 -0.00002 0.00002 -0.00008 -0.00006 2.03511 R14 2.02835 0.00002 0.00002 0.00000 0.00002 2.02837 R15 2.03083 -0.00001 0.00000 -0.00003 -0.00003 2.03080 A1 2.12694 0.00001 -0.00001 0.00005 0.00004 2.12698 A2 2.12625 0.00000 -0.00002 0.00001 -0.00001 2.12624 A3 2.02999 0.00000 0.00004 -0.00006 -0.00003 2.02996 A4 2.08872 0.00001 -0.00002 0.00010 0.00008 2.08880 A5 2.17837 0.00000 -0.00001 -0.00002 -0.00003 2.17834 A6 2.01596 -0.00001 0.00003 -0.00008 -0.00005 2.01590 A7 1.91941 -0.00001 0.00005 -0.00007 -0.00002 1.91939 A8 1.91952 -0.00003 -0.00002 -0.00021 -0.00023 1.91929 A9 1.94325 0.00003 -0.00005 0.00016 0.00011 1.94336 A10 1.88001 0.00000 -0.00005 0.00002 -0.00002 1.87999 A11 1.89093 -0.00001 0.00005 0.00000 0.00005 1.89098 A12 1.90940 0.00002 0.00002 0.00010 0.00012 1.90952 A13 1.89080 0.00001 -0.00003 0.00019 0.00016 1.89095 A14 1.90917 0.00004 0.00005 0.00028 0.00033 1.90950 A15 1.94345 0.00000 0.00016 -0.00021 -0.00005 1.94340 A16 1.87995 0.00000 -0.00010 0.00012 0.00002 1.87997 A17 1.91959 -0.00002 -0.00007 -0.00016 -0.00022 1.91937 A18 1.91954 -0.00003 -0.00001 -0.00021 -0.00022 1.91932 A19 2.17843 -0.00002 0.00006 -0.00017 -0.00011 2.17832 A20 2.01602 -0.00001 -0.00001 -0.00006 -0.00007 2.01595 A21 2.08859 0.00003 -0.00005 0.00023 0.00018 2.08877 A22 2.12690 0.00001 -0.00003 0.00010 0.00006 2.12697 A23 2.12626 -0.00001 -0.00001 -0.00001 -0.00002 2.12625 A24 2.03002 -0.00001 0.00004 -0.00009 -0.00005 2.02997 D1 -0.00336 0.00001 0.00007 0.00020 0.00027 -0.00309 D2 -3.12605 0.00000 0.00005 0.00011 0.00016 -3.12589 D3 -3.14153 0.00001 0.00010 0.00012 0.00022 -3.14131 D4 0.01897 0.00000 0.00008 0.00002 0.00010 0.01907 D5 -2.18506 0.00001 -0.00023 -0.00041 -0.00064 -2.18571 D6 -0.11740 -0.00001 -0.00027 -0.00056 -0.00083 -0.11822 D7 2.00202 0.00000 -0.00029 -0.00047 -0.00076 2.00126 D8 0.97473 0.00001 -0.00025 -0.00050 -0.00075 0.97398 D9 3.04240 -0.00002 -0.00029 -0.00065 -0.00094 3.04146 D10 -1.12138 0.00000 -0.00031 -0.00056 -0.00087 -1.12224 D11 -1.02892 0.00000 0.00003 0.00025 0.00028 -1.02864 D12 1.01583 0.00002 -0.00008 0.00066 0.00058 1.01641 D13 3.14114 0.00001 0.00004 0.00045 0.00049 -3.14155 D14 3.14141 -0.00001 -0.00003 0.00024 0.00021 -3.14157 D15 -1.09702 0.00001 -0.00014 0.00065 0.00051 -1.09651 D16 1.02829 0.00000 -0.00002 0.00044 0.00042 1.02871 D17 1.09638 -0.00002 -0.00001 0.00016 0.00015 1.09652 D18 3.14113 0.00001 -0.00012 0.00056 0.00045 3.14158 D19 -1.01674 0.00000 0.00000 0.00036 0.00036 -1.01638 D20 -2.00079 -0.00001 -0.00049 -0.00018 -0.00067 -2.00147 D21 1.12285 -0.00001 -0.00036 -0.00058 -0.00094 1.12191 D22 2.18620 -0.00001 -0.00051 -0.00018 -0.00068 2.18552 D23 -0.97334 -0.00002 -0.00038 -0.00057 -0.00096 -0.97429 D24 0.11849 0.00002 -0.00034 -0.00011 -0.00044 0.11805 D25 -3.04105 0.00001 -0.00021 -0.00050 -0.00071 -3.04176 D26 3.12598 0.00000 0.00017 -0.00022 -0.00005 3.12593 D27 -0.01840 -0.00003 0.00004 -0.00089 -0.00085 -0.01925 D28 0.00303 0.00000 0.00004 0.00020 0.00023 0.00326 D29 -3.14135 -0.00003 -0.00009 -0.00048 -0.00057 3.14127 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-9.141426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638101 3.845174 -2.100019 2 6 0 1.124222 2.633632 -2.119122 3 1 0 1.020192 4.722843 -2.097498 4 1 0 2.699946 4.010235 -2.089159 5 1 0 0.054680 2.508169 -2.129822 6 6 0 1.928009 1.356733 -2.104422 7 1 0 1.649223 0.733358 -2.948291 8 1 0 2.984876 1.583230 -2.196272 9 6 0 1.684559 0.550533 -0.799706 10 1 0 1.963327 1.173933 0.044146 11 1 0 0.627682 0.324054 -0.707862 12 6 0 2.488358 -0.726325 -0.784931 13 6 0 1.974477 -1.937870 -0.803788 14 1 0 3.557910 -0.600892 -0.774515 15 1 0 2.592400 -2.815527 -0.806226 16 1 0 0.912630 -2.102944 -0.814319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316158 0.000000 3 H 1.073369 2.091912 0.000000 4 H 1.074652 2.092568 1.824679 0.000000 5 H 2.072605 1.076929 2.416203 3.042250 0.000000 6 C 2.505275 1.508893 3.486384 2.763546 2.199048 7 H 3.225382 2.138735 4.127411 3.546837 2.522383 8 H 2.634285 2.138066 3.704985 2.446019 3.073431 9 C 3.542264 2.528662 4.419708 3.829261 2.873683 10 H 3.440748 2.741267 4.250989 3.624667 3.185790 11 H 3.918844 2.751791 4.629741 4.448617 2.668457 12 C 4.832287 3.863967 5.794116 4.917396 4.265381 13 C 5.936073 4.832356 6.851967 6.128494 5.021081 14 H 5.020969 4.265319 6.044208 4.871024 4.876037 15 H 6.851972 5.794184 7.808088 6.946114 6.044309 16 H 6.128576 4.917563 6.946185 6.495435 4.871241 6 7 8 9 10 6 C 0.000000 7 H 1.085557 0.000000 8 H 1.084760 1.752651 0.000000 9 C 1.552904 2.156639 2.169719 0.000000 10 H 2.156620 3.040962 2.496109 1.085553 0.000000 11 H 2.169714 2.496117 3.058963 1.084766 1.752643 12 C 2.528672 2.741341 2.751810 1.508867 2.138693 13 C 3.542347 3.440951 3.918937 2.505238 3.225280 14 H 2.873591 3.185688 2.668361 2.199058 2.522480 15 H 4.419783 4.251189 4.629830 3.486341 4.127305 16 H 3.829455 3.625054 4.448806 2.763517 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138073 0.000000 13 C 2.634266 1.316158 0.000000 14 H 3.073468 1.076932 2.072590 0.000000 15 H 3.704964 2.091899 1.073367 2.416158 0.000000 16 H 2.445986 2.092573 1.074653 3.042245 1.824683 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 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210104 0.197419 -1.492818 11 1 0 -0.649415 -1.246844 -0.602388 12 6 0 -1.870204 0.454128 -0.169120 13 6 0 -2.956340 -0.218908 0.146478 14 1 0 -1.890196 1.530868 -0.165374 15 1 0 -3.872978 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047915 1.3638492 1.3466284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939752021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising reactants and products\APP_HEXA_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000008 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535294 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007065 -0.000013811 0.000002301 2 6 0.000009730 0.000006994 0.000000900 3 1 -0.000004087 0.000004018 -0.000001556 4 1 0.000001640 -0.000002611 -0.000000076 5 1 -0.000005117 0.000005433 0.000001029 6 6 -0.000004788 0.000014671 -0.000003685 7 1 0.000001871 -0.000006965 0.000005699 8 1 0.000002036 -0.000007648 0.000004812 9 6 0.000000070 -0.000000051 0.000008631 10 1 -0.000001986 0.000011122 -0.000003189 11 1 0.000003416 0.000004682 -0.000004394 12 6 -0.000008831 -0.000022065 -0.000021973 13 6 0.000007807 0.000010758 0.000018374 14 1 0.000001955 -0.000000475 0.000003742 15 1 0.000003564 -0.000007055 -0.000003704 16 1 -0.000000216 0.000003002 -0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022065 RMS 0.000007762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015577 RMS 0.000004945 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 3 4 5 6 7 DE= -7.19D-08 DEPred=-9.14D-08 R= 7.86D-01 Trust test= 7.86D-01 RLast= 3.25D-03 DXMaxT set to 8.60D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00244 0.01436 0.01957 Eigenvalues --- 0.03017 0.03065 0.03294 0.03971 0.04111 Eigenvalues --- 0.04464 0.05129 0.05313 0.08917 0.10265 Eigenvalues --- 0.12638 0.12873 0.14988 0.15948 0.15988 Eigenvalues --- 0.16000 0.16051 0.16182 0.19923 0.21305 Eigenvalues --- 0.22064 0.22841 0.27070 0.28180 0.30445 Eigenvalues --- 0.33831 0.33868 0.33875 0.33891 0.34069 Eigenvalues --- 0.36356 0.37143 0.37238 0.37303 0.37880 Eigenvalues --- 0.60496 0.64705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.70888360D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84648 0.15684 0.00060 -0.00344 -0.00047 Iteration 1 RMS(Cart)= 0.00014207 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48718 -0.00002 0.00000 -0.00002 -0.00002 2.48716 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R4 2.03510 0.00000 0.00001 0.00000 0.00001 2.03511 R5 2.85139 0.00000 0.00003 -0.00003 0.00000 2.85139 R6 2.05141 0.00000 -0.00001 0.00000 0.00000 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93456 -0.00001 -0.00004 0.00003 -0.00001 2.93456 R9 2.05140 0.00000 0.00001 0.00000 0.00000 2.05140 R10 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R11 2.85134 0.00002 0.00001 0.00003 0.00004 2.85139 R12 2.48718 -0.00001 0.00000 -0.00001 -0.00002 2.48716 R13 2.03511 0.00000 0.00001 0.00000 0.00000 2.03511 R14 2.02837 0.00001 0.00000 0.00003 0.00002 2.02839 R15 2.03080 0.00000 0.00000 -0.00001 0.00000 2.03080 A1 2.12698 0.00000 -0.00001 0.00001 0.00000 2.12699 A2 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A3 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A4 2.08880 -0.00001 -0.00001 -0.00002 -0.00003 2.08877 A5 2.17834 0.00000 0.00001 0.00000 0.00000 2.17835 A6 2.01590 0.00001 0.00000 0.00002 0.00003 2.01593 A7 1.91939 0.00000 0.00000 0.00004 0.00004 1.91943 A8 1.91929 0.00001 0.00004 0.00001 0.00005 1.91933 A9 1.94336 0.00000 -0.00001 0.00003 0.00002 1.94338 A10 1.87999 0.00000 0.00001 -0.00001 0.00000 1.87999 A11 1.89098 -0.00001 -0.00001 -0.00005 -0.00006 1.89091 A12 1.90952 -0.00001 -0.00002 -0.00003 -0.00005 1.90947 A13 1.89095 -0.00001 -0.00002 -0.00002 -0.00004 1.89091 A14 1.90950 0.00000 -0.00006 0.00002 -0.00003 1.90947 A15 1.94340 0.00000 -0.00001 -0.00001 -0.00002 1.94338 A16 1.87997 0.00000 0.00001 0.00000 0.00001 1.87998 A17 1.91937 0.00001 0.00005 0.00003 0.00008 1.91944 A18 1.91932 0.00000 0.00003 -0.00003 0.00001 1.91933 A19 2.17832 0.00001 0.00001 0.00001 0.00002 2.17835 A20 2.01595 0.00000 0.00001 -0.00002 -0.00001 2.01594 A21 2.08877 0.00000 -0.00002 0.00001 -0.00001 2.08876 A22 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A23 2.12625 0.00000 0.00000 -0.00003 -0.00003 2.12622 A24 2.02997 0.00000 0.00000 0.00000 0.00001 2.02997 D1 -0.00309 0.00000 -0.00004 0.00001 -0.00003 -0.00313 D2 -3.12589 0.00000 -0.00007 0.00006 -0.00001 -3.12590 D3 -3.14131 0.00000 -0.00001 0.00000 -0.00002 -3.14133 D4 0.01907 0.00000 -0.00004 0.00005 0.00001 0.01908 D5 -2.18571 0.00000 0.00016 -0.00019 -0.00004 -2.18574 D6 -0.11822 0.00000 0.00019 -0.00017 0.00002 -0.11821 D7 2.00126 0.00000 0.00018 -0.00018 0.00000 2.00126 D8 0.97398 0.00000 0.00013 -0.00015 -0.00001 0.97397 D9 3.04146 0.00000 0.00017 -0.00013 0.00004 3.04150 D10 -1.12224 0.00000 0.00016 -0.00013 0.00002 -1.12222 D11 -1.02864 0.00000 -0.00003 0.00005 0.00002 -1.02862 D12 1.01641 0.00000 -0.00007 0.00005 -0.00002 1.01640 D13 -3.14155 0.00000 -0.00007 0.00003 -0.00004 -3.14159 D14 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D15 -1.09651 0.00000 -0.00005 0.00001 -0.00004 -1.09655 D16 1.02871 0.00000 -0.00006 -0.00001 -0.00007 1.02864 D17 1.09652 0.00001 -0.00001 0.00006 0.00005 1.09658 D18 3.14158 0.00000 -0.00004 0.00007 0.00002 -3.14159 D19 -1.01638 0.00000 -0.00005 0.00004 0.00000 -1.01639 D20 -2.00147 0.00000 0.00018 0.00001 0.00019 -2.00127 D21 1.12191 0.00000 0.00024 0.00008 0.00032 1.12223 D22 2.18552 0.00000 0.00018 0.00002 0.00020 2.18572 D23 -0.97429 0.00001 0.00025 0.00009 0.00034 -0.97396 D24 0.11805 0.00000 0.00012 0.00002 0.00014 0.11819 D25 -3.04176 0.00000 0.00019 0.00009 0.00027 -3.04149 D26 3.12593 0.00000 0.00002 -0.00005 -0.00004 3.12590 D27 -0.01925 0.00001 0.00012 0.00006 0.00019 -0.01906 D28 0.00326 0.00000 -0.00005 -0.00012 -0.00017 0.00309 D29 3.14127 0.00000 0.00006 -0.00001 0.00005 3.14132 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.447701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8672 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8244 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3081 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6793 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.8099 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5028 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9729 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9672 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3466 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7155 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3449 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4072 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3437 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4064 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3486 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7146 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9716 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9691 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8088 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5055 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6776 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8661 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.825 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3086 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1772 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1003 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.984 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0929 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -125.2317 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.7737 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 114.6635 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 55.8049 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.2629 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -64.2999 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.9368 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.2363 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -179.9975 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9986 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8256 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9407 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8262 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0008 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2345 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6755 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2808 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 125.2208 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -55.8229 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.7635 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.2802 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1028 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.1029 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1871 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638101 3.845174 -2.100019 2 6 0 1.124222 2.633632 -2.119122 3 1 0 1.020192 4.722843 -2.097498 4 1 0 2.699946 4.010235 -2.089159 5 1 0 0.054680 2.508169 -2.129822 6 6 0 1.928009 1.356733 -2.104422 7 1 0 1.649223 0.733358 -2.948291 8 1 0 2.984876 1.583230 -2.196272 9 6 0 1.684559 0.550533 -0.799706 10 1 0 1.963327 1.173933 0.044146 11 1 0 0.627682 0.324054 -0.707862 12 6 0 2.488358 -0.726325 -0.784931 13 6 0 1.974477 -1.937870 -0.803788 14 1 0 3.557910 -0.600892 -0.774515 15 1 0 2.592400 -2.815527 -0.806226 16 1 0 0.912630 -2.102944 -0.814319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316158 0.000000 3 H 1.073369 2.091912 0.000000 4 H 1.074652 2.092568 1.824679 0.000000 5 H 2.072605 1.076929 2.416203 3.042250 0.000000 6 C 2.505275 1.508893 3.486384 2.763546 2.199048 7 H 3.225382 2.138735 4.127411 3.546837 2.522383 8 H 2.634285 2.138066 3.704985 2.446019 3.073431 9 C 3.542264 2.528662 4.419708 3.829261 2.873683 10 H 3.440748 2.741267 4.250989 3.624667 3.185790 11 H 3.918844 2.751791 4.629741 4.448617 2.668457 12 C 4.832287 3.863967 5.794116 4.917396 4.265381 13 C 5.936073 4.832356 6.851967 6.128494 5.021081 14 H 5.020969 4.265319 6.044208 4.871024 4.876037 15 H 6.851972 5.794184 7.808088 6.946114 6.044309 16 H 6.128576 4.917563 6.946185 6.495435 4.871241 6 7 8 9 10 6 C 0.000000 7 H 1.085557 0.000000 8 H 1.084760 1.752651 0.000000 9 C 1.552904 2.156639 2.169719 0.000000 10 H 2.156620 3.040962 2.496109 1.085553 0.000000 11 H 2.169714 2.496117 3.058963 1.084766 1.752643 12 C 2.528672 2.741341 2.751810 1.508867 2.138693 13 C 3.542347 3.440951 3.918937 2.505238 3.225280 14 H 2.873591 3.185688 2.668361 2.199058 2.522480 15 H 4.419783 4.251189 4.629830 3.486341 4.127305 16 H 3.829455 3.625054 4.448806 2.763517 3.546667 11 12 13 14 15 11 H 0.000000 12 C 2.138073 0.000000 13 C 2.634266 1.316158 0.000000 14 H 3.073468 1.076932 2.072590 0.000000 15 H 3.704964 2.091899 1.073367 2.416158 0.000000 16 H 2.445986 2.092573 1.074653 3.042245 1.824683 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 2.956303 0.218914 -0.146657 2 6 0 1.870234 -0.454121 0.169178 3 1 0 3.872929 -0.274675 -0.407978 4 1 0 2.975022 1.293377 -0.154142 5 1 0 1.890274 -1.530858 0.165714 6 6 0 0.543936 0.169819 0.527496 7 1 0 0.210148 -0.197445 1.492968 8 1 0 0.649448 1.246825 0.602528 9 6 0 -0.543923 -0.169830 -0.527355 10 1 0 -0.210104 0.197419 -1.492818 11 1 0 -0.649415 -1.246844 -0.602388 12 6 0 -1.870204 0.454128 -0.169120 13 6 0 -2.956340 -0.218908 0.146478 14 1 0 -1.890196 1.530868 -0.165374 15 1 0 -3.872978 0.274697 0.407717 16 1 0 -2.975160 -1.293372 0.153650 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047915 1.3638492 1.3466284 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43784 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85537 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09461 1.10508 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21502 1.27302 1.30309 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62115 1.66277 1.72137 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98568 2.16362 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.544582 0.396009 0.399799 -0.040979 -0.080087 2 C 0.544582 5.268828 -0.051139 -0.054801 0.398238 0.273827 3 H 0.396009 -0.051139 0.466150 -0.021670 -0.002115 0.002628 4 H 0.399799 -0.054801 -0.021670 0.469531 0.002310 -0.001950 5 H -0.040979 0.398238 -0.002115 0.002310 0.459310 -0.040155 6 C -0.080087 0.273827 0.002628 -0.001950 -0.040155 5.462911 7 H 0.000950 -0.045513 -0.000059 0.000058 -0.000553 0.382651 8 H 0.001784 -0.049634 0.000055 0.002262 0.002211 0.391651 9 C 0.000761 -0.082166 -0.000070 0.000056 -0.000138 0.234620 10 H 0.000918 0.000960 -0.000010 0.000062 0.000209 -0.049121 11 H 0.000182 -0.000105 0.000000 0.000003 0.001403 -0.043494 12 C -0.000055 0.004459 0.000001 -0.000001 -0.000032 -0.082160 13 C 0.000000 -0.000055 0.000000 0.000000 0.000002 0.000762 14 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.000139 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000918 0.000182 -0.000055 2 C -0.045513 -0.049634 -0.082166 0.000960 -0.000105 0.004459 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 5 H -0.000553 0.002211 -0.000138 0.000209 0.001403 -0.000032 6 C 0.382651 0.391651 0.234620 -0.049121 -0.043494 -0.082160 7 H 0.500980 -0.022576 -0.049118 0.003366 -0.001045 0.000961 8 H -0.022576 0.499272 -0.043494 -0.001045 0.002813 -0.000105 9 C -0.049118 -0.043494 5.462922 0.382649 0.391653 0.273818 10 H 0.003366 -0.001045 0.382649 0.500987 -0.022576 -0.045521 11 H -0.001045 0.002813 0.391653 -0.022576 0.499270 -0.049632 12 C 0.000961 -0.000105 0.273818 -0.045521 -0.049632 5.268840 13 C 0.000917 0.000182 -0.080093 0.000950 0.001784 0.544580 14 H 0.000209 0.001404 -0.040152 -0.000552 0.002211 0.398240 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051142 16 H 0.000061 0.000003 -0.001949 0.000058 0.002262 -0.054800 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 C -0.000055 -0.000032 0.000001 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000762 -0.000139 -0.000070 0.000056 7 H 0.000917 0.000209 -0.000010 0.000061 8 H 0.000182 0.001404 0.000000 0.000003 9 C -0.080093 -0.040152 0.002628 -0.001949 10 H 0.000950 -0.000552 -0.000059 0.000058 11 H 0.001784 0.002211 0.000055 0.002262 12 C 0.544580 0.398240 -0.051142 -0.054800 13 C 5.195548 -0.040980 0.396010 0.399800 14 H -0.040980 0.459307 -0.002115 0.002309 15 H 0.396010 -0.002115 0.466154 -0.021669 16 H 0.399800 0.002309 -0.021669 0.469529 Mulliken charges: 1 1 C -0.419410 2 C -0.207449 3 H 0.210221 4 H 0.204340 5 H 0.220290 6 C -0.451932 7 H 0.228720 8 H 0.215216 9 C -0.451927 10 H 0.228725 11 H 0.215215 12 C -0.207451 13 C -0.419406 14 H 0.220289 15 H 0.210218 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004849 2 C 0.012841 6 C -0.007996 9 C -0.007987 12 C 0.012838 13 C -0.004848 Electronic spatial extent (au): = 910.2733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1947 ZZ= -42.0925 XY= 0.0379 XZ= -1.6273 YZ= -0.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8676 ZZ= -3.0302 XY= 0.0379 XZ= -1.6273 YZ= -0.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0000 ZZZ= 0.0004 XYY= -0.0002 XXY= -0.0008 XXZ= -0.0032 XZZ= 0.0010 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1492 YYYY= -93.2271 ZZZZ= -87.8228 XXXY= -3.8977 XXXZ= -36.2286 YYYX= 1.7148 YYYZ= -0.1267 ZZZX= -1.0233 ZZZY= -1.3288 XXYY= -183.2044 XXZZ= -217.8937 YYZZ= -33.4084 XXYZ= 1.2358 YYXZ= -0.6184 ZZXY= 0.2030 N-N= 2.130939752021D+02 E-N=-9.643628686709D+02 KE= 2.312828265573D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FOpt|RHF|3-21G|C6H10|DAW11|25-Nov-2013| 0||# opt hf/3-21g geom=connectivity||APP Hexadiene OPT||0,1|C,1.638101 3391,3.845174229,-2.1000189413|C,1.1242223226,2.633631514,-2.119121512 3|H,1.0201915365,4.7228431603,-2.0974978599|H,2.6999460032,4.010234827 5,-2.0891586979|H,0.0546801638,2.5081691431,-2.1298224853|C,1.92800930 58,1.3567333827,-2.1044218532|H,1.649223206,0.7333578008,-2.9482912169 |H,2.9848759471,1.5832299324,-2.1962717824|C,1.684558863,0.5505327332, -0.7997064787|H,1.9633267207,1.1739326012,0.0441462197|H,0.6276815535, 0.3240539007,-0.7078617222|C,2.4883583905,-0.7263254494,-0.7849310785| C,1.9744766291,-1.9378701736,-0.8037878713|H,3.5579100958,-0.600891838 7,-0.7745150638|H,2.5924003869,-2.8155265351,-0.8062256202|H,0.9126295 463,-2.1029439881,-0.8143193761||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6925353|RMSD=3.968e-009|RMSF=7.762e-006|Dipole=-0.0000026,0.0000 051,0.0000237|Quadrupole=2.0816174,0.6222155,-2.7038328,0.2767095,0.14 29968,0.4485274|PG=C01 [X(C6H10)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:31:39 2013.