Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.08402 -1.5631 0.90099 H -3.07801 -1.21126 1.91148 H -3.54214 -2.50047 0.66359 C -2.51139 -0.8215 -0.07814 H -2.5174 -1.17334 -1.08862 C -1.85204 0.52761 0.26355 H -2.349 0.96468 1.10433 H -1.9284 1.185 -0.57723 C -0.36754 0.30152 0.60524 H -0.29118 -0.35587 1.44601 H 0.09058 1.23889 0.84264 C 0.3477 -0.32753 -0.60485 H 0.79864 0.29969 -1.34523 C 0.40599 -1.67549 -0.73202 H 0.90295 -2.11256 -1.57279 H -0.04495 -2.30271 0.00835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -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 -3.084017 -1.563101 0.900995 2 1 0 -3.078014 -1.211260 1.911476 3 1 0 -3.542137 -2.500472 0.663588 4 6 0 -2.511393 -0.821501 -0.078137 5 1 0 -2.517397 -1.173341 -1.088619 6 6 0 -1.852042 0.527611 0.263550 7 1 0 -2.348999 0.964678 1.104327 8 1 0 -1.928401 1.185004 -0.577226 9 6 0 -0.367544 0.301521 0.605236 10 1 0 -0.291185 -0.355872 1.446012 11 1 0 0.090577 1.238891 0.842643 12 6 0 0.347703 -0.327529 -0.604854 13 1 0 0.798641 0.299688 -1.345228 14 6 0 0.405988 -1.675490 -0.732019 15 1 0 0.902948 -2.112557 -1.572795 16 1 0 -0.044953 -2.302708 0.008353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367702 4.234691 2.514809 3.109057 10 H 3.091012 2.952078 3.972428 2.732978 3.471114 11 H 4.234691 4.145553 5.216465 3.444314 4.043534 12 C 3.946000 4.341478 4.632653 2.948875 3.026256 13 H 4.857008 5.283705 5.542435 3.717379 3.637551 14 C 3.854802 4.397936 4.268021 3.109335 2.987557 15 H 4.724132 5.366613 4.991058 3.944432 3.579848 16 H 3.252651 3.743340 3.563529 2.878329 2.931177 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 2.968226 2.272510 3.067328 14 C 3.308098 4.234691 3.695370 2.509019 2.640315 15 H 4.234692 5.216466 4.458879 3.490808 3.691218 16 H 3.367700 4.145552 4.006795 2.691159 2.432625 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641062 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145066 -0.732650 0.320020 2 1 0 -2.451453 -0.129540 1.149046 3 1 0 -2.574001 -1.702339 0.176428 4 6 0 -1.213750 -0.268362 -0.548113 5 1 0 -0.907364 -0.871472 -1.377141 6 6 0 -0.596404 1.127264 -0.341448 7 1 0 -1.309394 1.765276 0.137597 8 1 0 -0.327263 1.542274 -1.290253 9 6 0 0.659755 1.007325 0.541320 10 1 0 0.390615 0.592315 1.490124 11 1 0 1.088691 1.977013 0.684912 12 6 0 1.685929 0.089064 -0.148147 13 1 0 2.412635 0.504405 -0.814698 14 6 0 1.668558 -1.245052 0.089337 15 1 0 2.381551 -1.883065 -0.389705 16 1 0 0.941850 -1.660394 0.755886 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511606 2.5484458 1.9996010 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 221.8991547453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4723630. 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) = -231.681011979 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235909 0.400246 0.394703 0.522071 -0.039086 -0.090657 2 H 0.400246 0.467366 -0.019109 -0.054514 0.001931 -0.001907 3 H 0.394703 -0.019109 0.464131 -0.050384 -0.001279 0.002511 4 C 0.522071 -0.054514 -0.050384 5.305978 0.399025 0.280445 5 H -0.039086 0.001931 -0.001279 0.399025 0.432612 -0.030219 6 C -0.090657 -0.001907 0.002511 0.280445 -0.030219 5.463028 7 H -0.000216 0.001579 0.000044 -0.044402 0.001646 0.391448 8 H 0.002782 0.000058 -0.000055 -0.043151 -0.001119 0.386110 9 C 0.000895 0.000201 -0.000049 -0.097587 0.000554 0.236508 10 H 0.002390 0.000373 -0.000022 -0.001990 0.000099 -0.044394 11 H -0.000042 -0.000005 0.000001 0.004474 -0.000025 -0.043271 12 C -0.000026 -0.000007 -0.000005 -0.007230 0.001866 -0.098916 13 H -0.000001 0.000000 0.000000 0.000030 0.000009 0.001028 14 C -0.000809 -0.000004 0.000004 -0.004584 0.000985 0.000027 15 H 0.000013 0.000000 0.000000 0.000096 0.000019 -0.000069 16 H 0.001705 0.000009 0.000034 0.002862 -0.000099 -0.000060 7 8 9 10 11 12 1 C -0.000216 0.002782 0.000895 0.002390 -0.000042 -0.000026 2 H 0.001579 0.000058 0.000201 0.000373 -0.000005 -0.000007 3 H 0.000044 -0.000055 -0.000049 -0.000022 0.000001 -0.000005 4 C -0.044402 -0.043151 -0.097587 -0.001990 0.004474 -0.007230 5 H 0.001646 -0.001119 0.000554 0.000099 -0.000025 0.001866 6 C 0.391448 0.386110 0.236508 -0.044394 -0.043271 -0.098916 7 H 0.486072 -0.021795 -0.041278 -0.001189 -0.001256 0.004156 8 H -0.021795 0.499938 -0.044948 0.003107 -0.001048 -0.000809 9 C -0.041278 -0.044948 5.451517 0.393328 0.384242 0.281819 10 H -0.001189 0.003107 0.393328 0.479994 -0.021672 -0.044339 11 H -0.001256 -0.001048 0.384242 -0.021672 0.502356 -0.042073 12 C 0.004156 -0.000809 0.281819 -0.044339 -0.042073 5.317185 13 H -0.000035 0.000451 -0.030747 0.001596 -0.001476 0.400628 14 C -0.000049 0.000390 -0.089498 -0.000423 0.002723 0.526300 15 H 0.000001 0.000002 0.002529 0.000055 -0.000053 -0.051435 16 H 0.000004 0.000026 -0.002345 0.001612 0.000088 -0.052057 13 14 15 16 1 C -0.000001 -0.000809 0.000013 0.001705 2 H 0.000000 -0.000004 0.000000 0.000009 3 H 0.000000 0.000004 0.000000 0.000034 4 C 0.000030 -0.004584 0.000096 0.002862 5 H 0.000009 0.000985 0.000019 -0.000099 6 C 0.001028 0.000027 -0.000069 -0.000060 7 H -0.000035 -0.000049 0.000001 0.000004 8 H 0.000451 0.000390 0.000002 0.000026 9 C -0.030747 -0.089498 0.002529 -0.002345 10 H 0.001596 -0.000423 0.000055 0.001612 11 H -0.001476 0.002723 -0.000053 0.000088 12 C 0.400628 0.526300 -0.051435 -0.052057 13 H 0.446611 -0.040269 -0.001376 0.001899 14 C -0.040269 5.231702 0.393456 0.396629 15 H -0.001376 0.393456 0.467457 -0.018188 16 H 0.001899 0.396629 -0.018188 0.447794 Mulliken charges: 1 1 C -0.429876 2 H 0.203783 3 H 0.209473 4 C -0.211140 5 H 0.233080 6 C -0.451613 7 H 0.225271 8 H 0.220061 9 C -0.445141 10 H 0.231472 11 H 0.217038 12 C -0.235057 13 H 0.221652 14 C -0.416582 15 H 0.207493 16 H 0.220086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016621 4 C 0.021940 6 C -0.006281 9 C 0.003369 12 C -0.013405 14 C 0.010998 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9814 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1990 XXXZ= -29.5843 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3227 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991547453D+02 E-N=-9.819917271160D+02 KE= 2.311360659094D+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 0.020662581 0.025166978 -0.043252486 2 1 -0.003083038 -0.002799645 0.003712753 3 1 -0.001535587 -0.002833068 0.004793361 4 6 -0.024152230 -0.009700391 0.047551028 5 1 0.002357513 0.002227410 -0.001362122 6 6 -0.001382369 -0.024623879 -0.008529507 7 1 -0.006057997 0.004661733 0.006228698 8 1 -0.001331428 0.008324469 -0.006518377 9 6 0.007023155 -0.002131774 -0.027658285 10 1 0.000824802 -0.004376190 0.006824903 11 1 0.005101012 0.008879791 0.004811424 12 6 -0.002095438 -0.050911503 0.016249157 13 1 -0.000981061 0.004629719 -0.000788219 14 6 0.003563866 0.053082719 -0.000033143 15 1 -0.000769174 -0.005395964 -0.000799225 16 1 0.001855393 -0.004200405 -0.001229960 ------------------------------------------------------------------- Cartesian Forces: Max 0.053082719 RMS 0.016843892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860552 RMS 0.009414252 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78934131D-02 EMin= 2.36824047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623249 RMS(Int)= 0.00563322 Iteration 2 RMS(Cart)= 0.00994655 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 R2 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R3 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R4 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R5 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R6 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R7 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R8 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R9 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R10 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R11 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R12 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R13 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R14 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R15 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 A1 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 A2 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A3 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A4 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A5 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A6 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A7 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A8 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A9 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A10 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A11 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A12 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A13 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A14 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A15 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A16 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A17 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A18 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A19 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A20 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A21 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A22 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A23 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A24 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 D1 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 D2 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D3 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D4 -3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D5 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D6 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D7 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D8 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D9 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D10 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D11 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D12 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D13 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D14 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D15 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D16 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D17 -3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D18 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D19 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D20 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D21 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D22 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D23 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D24 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D25 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D26 -3.14159 -0.00075 0.00000 -0.01520 -0.01514 3.12646 D27 0.00000 -0.00075 0.00000 -0.01518 -0.01513 -0.01512 D28 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 D29 -3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.677343 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268242 -1.484859 0.948015 2 1 0 -3.253346 -1.139857 1.964439 3 1 0 -3.798856 -2.392817 0.735897 4 6 0 -2.656804 -0.813912 -0.003082 5 1 0 -2.692965 -1.171074 -1.011843 6 6 0 -1.874316 0.463563 0.262403 7 1 0 -2.330691 0.950000 1.115672 8 1 0 -1.958115 1.129994 -0.588437 9 6 0 -0.357955 0.222837 0.557934 10 1 0 -0.254909 -0.428770 1.414293 11 1 0 0.086947 1.181107 0.804750 12 6 0 0.411336 -0.362239 -0.621540 13 1 0 0.780472 0.333381 -1.351627 14 6 0 0.649065 -1.645115 -0.781571 15 1 0 1.184675 -2.007046 -1.638439 16 1 0 0.313482 -2.361630 -0.059563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.072815 1.837609 0.000000 4 C 1.314767 2.081644 2.084062 0.000000 5 H 2.066506 3.028738 2.402134 1.070733 0.000000 6 C 2.491875 2.714702 3.476630 1.521418 2.228436 7 H 2.614507 2.437047 3.670717 2.114083 3.025973 8 H 3.303721 3.653358 4.189556 2.146992 2.452384 9 C 3.396787 3.495495 4.325866 2.583466 3.139978 10 H 3.226905 3.130324 4.108194 2.815383 3.518702 11 H 4.287796 4.229576 5.279880 3.487243 4.069481 12 C 4.154886 4.552129 4.867402 3.162275 3.231599 13 H 4.998643 5.425718 5.723648 3.866486 3.800474 14 C 4.285143 4.798403 4.758757 3.496529 3.383328 15 H 5.175992 5.781763 5.533703 4.342225 4.015914 16 H 3.822655 4.279203 4.188681 3.349809 3.370903 6 7 8 9 10 6 C 0.000000 7 H 1.083036 0.000000 8 H 1.084011 1.753624 0.000000 9 C 1.563535 2.175207 2.167398 0.000000 10 H 2.178437 2.509791 3.056400 1.080999 0.000000 11 H 2.157675 2.448480 2.475047 1.084960 1.755025 12 C 2.586022 3.501227 2.800385 1.524888 2.143111 13 H 3.109653 4.018348 2.952442 2.225906 3.050115 14 C 3.450197 4.383275 3.812600 2.509503 2.668049 15 H 4.367440 5.356029 4.562965 3.489432 3.725927 16 H 3.587735 4.397695 4.198964 2.740730 2.496251 11 12 13 14 15 11 H 0.000000 12 C 2.126370 0.000000 13 H 2.418590 1.073859 0.000000 14 C 3.289365 1.314494 2.063171 0.000000 15 H 4.163952 2.082673 2.392329 1.073356 0.000000 16 H 3.653675 2.079173 3.024995 1.071125 1.837813 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 -2.287483 -0.744228 0.306574 2 1 0 -2.600129 -0.170008 1.157979 3 1 0 -2.751575 -1.698610 0.149393 4 6 0 -1.367273 -0.289519 -0.515051 5 1 0 -1.077689 -0.874664 -1.363705 6 6 0 -0.669450 1.047087 -0.311975 7 1 0 -1.365680 1.700055 0.199751 8 1 0 -0.437555 1.490976 -1.273364 9 6 0 0.649933 0.948025 0.521125 10 1 0 0.434891 0.520657 1.490492 11 1 0 1.023680 1.955715 0.669487 12 6 0 1.746095 0.136198 -0.160526 13 1 0 2.365170 0.656292 -0.867224 14 6 0 1.973331 -1.136934 0.074836 15 1 0 2.750234 -1.666422 -0.443003 16 1 0 1.387732 -1.677770 0.790292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692213 2.1837263 1.8079042 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 218.8769655417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005397 -0.006661 -0.019698 Ang= -2.46 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=4723156. 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) = -231.689122766 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0019 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 -0.000393003 -0.000359976 -0.001900246 2 1 -0.001573250 -0.001965364 0.001848523 3 1 -0.000974379 -0.000283785 0.002366095 4 6 0.006295893 0.004128031 0.001804066 5 1 0.002365616 -0.000577311 -0.002665029 6 6 -0.000227992 -0.004891348 -0.003153180 7 1 0.003101817 0.003249255 0.001126329 8 1 -0.000624182 0.000815519 0.000018308 9 6 0.001723481 0.000185219 -0.007261604 10 1 -0.001846003 -0.000822016 0.001263741 11 1 -0.000438854 0.000152117 0.002733973 12 6 -0.005959398 0.002058276 0.005047208 13 1 -0.002344258 0.002675663 -0.001222105 14 6 0.000704750 0.001558116 -0.000784258 15 1 0.000192207 -0.002336527 0.001109289 16 1 -0.000002446 -0.003585868 -0.000331108 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261604 RMS 0.002587551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893942 RMS 0.002649258 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= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294025D-03 EMin= 2.35427371D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110720 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572054 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 R2 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R3 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R4 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R5 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R6 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R7 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R8 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R9 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R10 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R11 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R12 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R13 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R14 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R15 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 A1 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 A2 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A3 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A4 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A5 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A6 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A7 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A8 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A9 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A10 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A11 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A12 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A13 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A14 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A15 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A16 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A17 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A18 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A19 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A20 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A21 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A22 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A23 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A24 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 D1 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 D2 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D3 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D4 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D5 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D6 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D7 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D8 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D9 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D10 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D11 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D12 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D13 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D14 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D15 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D16 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D17 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D18 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D19 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D20 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D21 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D22 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D23 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D24 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D25 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D26 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D27 -0.01512 0.00017 0.00085 -0.00520 -0.00450 -0.01962 D28 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 D29 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.348227 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322365 -1.454979 0.931973 2 1 0 -3.437620 -1.070840 1.929597 3 1 0 -3.828256 -2.376306 0.714252 4 6 0 -2.607291 -0.824977 0.025572 5 1 0 -2.514982 -1.236335 -0.962472 6 6 0 -1.853611 0.459943 0.290446 7 1 0 -2.284432 0.964603 1.149562 8 1 0 -1.943165 1.125710 -0.562767 9 6 0 -0.345588 0.209952 0.562450 10 1 0 -0.245938 -0.461065 1.407537 11 1 0 0.109682 1.159893 0.830659 12 6 0 0.363986 -0.365733 -0.642139 13 1 0 0.598364 0.336652 -1.423525 14 6 0 0.674952 -1.634604 -0.791800 15 1 0 1.163731 -1.994996 -1.677196 16 1 0 0.452310 -2.363354 -0.034846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075220 0.000000 3 H 1.073392 1.825897 0.000000 4 C 1.315217 2.091699 2.090850 0.000000 5 H 2.070892 3.040183 2.415703 1.074229 0.000000 6 C 2.497143 2.745760 3.481830 1.513013 2.210107 7 H 2.641784 2.466034 3.706016 2.137799 3.059080 8 H 3.285787 3.642816 4.177135 2.142985 2.462924 9 C 3.430706 3.615271 4.340593 2.544527 3.020498 10 H 3.267787 3.291080 4.120897 2.760117 3.371432 11 H 4.315874 4.332111 5.293921 3.459742 3.980715 12 C 4.153730 4.643621 4.843252 3.079811 3.024735 13 H 4.912274 5.432645 5.614730 3.704793 3.518492 14 C 4.356857 4.963575 4.805954 3.478033 3.219228 15 H 5.217705 5.919075 5.548365 4.299881 3.823523 16 H 4.001008 4.545458 4.345637 3.425116 3.306885 6 7 8 9 10 6 C 0.000000 7 H 1.085527 0.000000 8 H 1.085928 1.753423 0.000000 9 C 1.552616 2.161786 2.158004 0.000000 10 H 2.163507 2.500907 3.046397 1.083681 0.000000 11 H 2.153202 2.423143 2.481328 1.087012 1.756917 12 C 2.543461 3.463251 2.748391 1.511934 2.140624 13 H 2.994174 3.914795 2.796943 2.202543 3.060084 14 C 3.457168 4.391209 3.811342 2.505570 2.657502 15 H 4.359208 5.351600 4.542418 3.486525 3.722324 16 H 3.659794 4.468543 4.265041 2.759585 2.487313 11 12 13 14 15 11 H 0.000000 12 C 2.135729 0.000000 13 H 2.449057 1.076495 0.000000 14 C 3.280414 1.314965 2.071423 0.000000 15 H 4.165775 2.089362 2.412586 1.073645 0.000000 16 H 3.644141 2.089760 3.039703 1.074069 1.827326 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 -2.326197 -0.741577 0.265418 2 1 0 -2.763826 -0.130443 1.034245 3 1 0 -2.755119 -1.716021 0.128837 4 6 0 -1.325324 -0.314238 -0.473116 5 1 0 -0.913357 -0.950675 -1.234167 6 6 0 -0.668656 1.037999 -0.301497 7 1 0 -1.351611 1.713115 0.204627 8 1 0 -0.440593 1.466137 -1.273054 9 6 0 0.647020 0.951281 0.518315 10 1 0 0.431057 0.516648 1.487242 11 1 0 1.012011 1.962916 0.676341 12 6 0 1.707746 0.138434 -0.188851 13 1 0 2.216610 0.638615 -0.994901 14 6 0 2.012099 -1.107747 0.100172 15 1 0 2.762897 -1.646422 -0.446497 16 1 0 1.521805 -1.638779 0.894679 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956839 2.1802591 1.8050176 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 219.4876760758 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005944 0.002155 -0.004048 Ang= 0.86 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=4723245. 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) = -231.691276258 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.001742284 -0.000130058 0.000736159 2 1 -0.000186444 -0.000309349 -0.000008086 3 1 0.000032339 -0.000117489 0.000250671 4 6 0.001892974 0.001832942 -0.000195801 5 1 0.001023969 -0.000183407 0.000187574 6 6 -0.001461182 0.000335469 -0.000988410 7 1 0.000365649 -0.000349473 -0.000513872 8 1 -0.001066281 0.000028712 0.000243910 9 6 0.001804466 -0.000868040 0.000130899 10 1 -0.000661195 0.000114719 -0.000130882 11 1 0.000622239 -0.001249791 0.000268223 12 6 -0.001686225 0.002648520 0.000461169 13 1 -0.000424354 0.000042312 -0.000455354 14 6 0.001228198 -0.001146979 -0.000230876 15 1 -0.000106978 -0.000382805 0.000169885 16 1 0.000365109 -0.000265282 0.000074790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648520 RMS 0.000879058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082063 RMS 0.000629244 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 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928253D-03 EMin= 1.90173942D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761839 RMS(Int)= 0.01037949 Iteration 2 RMS(Cart)= 0.01525294 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 R2 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R3 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R4 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R5 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R6 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R7 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R8 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R9 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R10 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R11 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R12 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R13 2.48492 0.00208 0.00042 0.00813 0.00855 2.49348 R14 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R15 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 A1 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 A2 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A3 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A4 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A5 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A6 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A7 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A8 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A9 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A10 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A11 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A12 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A13 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A14 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A15 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A16 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A17 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A18 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A19 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A20 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A21 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A22 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A23 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A24 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 D1 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 D2 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D3 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D4 -3.11928 0.00014 0.00149 0.00451 0.00602 -3.11326 D5 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D6 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D7 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D8 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D9 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D10 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17419 D11 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D12 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D13 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D14 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15956 D15 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D16 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D17 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D18 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D19 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D20 1.34879 -0.00046 -0.06104 -0.13547 -0.19645 1.15233 D21 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97855 D22 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D23 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D24 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D25 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D26 3.12122 0.00002 -0.00249 0.00849 0.00594 3.12716 D27 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D28 0.00389 -0.00017 0.01341 -0.02066 -0.00718 -0.00330 D29 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.648381 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478142 -1.366529 0.931429 2 1 0 -3.729917 -0.882682 1.858064 3 1 0 -3.982578 -2.292807 0.731770 4 6 0 -2.603344 -0.852061 0.088008 5 1 0 -2.377189 -1.364954 -0.829151 6 6 0 -1.840263 0.425584 0.332529 7 1 0 -2.239657 0.938154 1.200350 8 1 0 -1.949319 1.089898 -0.519085 9 6 0 -0.330256 0.144787 0.560181 10 1 0 -0.222185 -0.566695 1.369939 11 1 0 0.149489 1.070287 0.862323 12 6 0 0.328122 -0.373914 -0.693829 13 1 0 0.376853 0.322984 -1.514009 14 6 0 0.817056 -1.591045 -0.837336 15 1 0 1.265688 -1.918195 -1.756028 16 1 0 0.795419 -2.309249 -0.037852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075245 0.000000 3 H 1.073457 1.822313 0.000000 4 C 1.319586 2.098381 2.095821 0.000000 5 H 2.076473 3.046897 2.423770 1.074889 0.000000 6 C 2.500599 2.758552 3.484043 1.508131 2.200867 7 H 2.630157 2.443135 3.700871 2.138794 3.072799 8 H 3.236560 3.565450 4.140226 2.137174 2.511078 9 C 3.511564 3.781255 4.394401 2.526575 2.898188 10 H 3.381313 3.555601 4.186559 2.719319 3.180764 11 H 4.370646 4.455937 5.329298 3.445732 3.895585 12 C 4.256100 4.820652 4.929159 3.071381 2.884298 13 H 4.867813 5.448859 5.557924 3.581726 3.301956 14 C 4.650554 5.333097 5.098141 3.619598 3.202246 15 H 5.480025 6.252201 5.820117 4.416619 3.799438 16 H 4.482359 5.109624 4.839611 3.700111 3.403422 6 7 8 9 10 6 C 0.000000 7 H 1.084139 0.000000 8 H 1.085565 1.750366 0.000000 9 C 1.552673 2.164500 2.163196 0.000000 10 H 2.163103 2.522602 3.048886 1.083325 0.000000 11 H 2.157646 2.416555 2.512701 1.085355 1.753718 12 C 2.528735 3.450061 2.712935 1.508328 2.144561 13 H 2.887185 3.819988 2.643692 2.198641 3.076936 14 C 3.535070 4.460101 3.865432 2.506490 2.646012 15 H 4.416141 5.402439 4.573284 3.488231 3.716449 16 H 3.816190 4.614158 4.395380 2.765335 2.460465 11 12 13 14 15 11 H 0.000000 12 C 2.130549 0.000000 13 H 2.501422 1.077374 0.000000 14 C 3.227565 1.319492 2.077299 0.000000 15 H 4.127068 2.095734 2.423114 1.073449 0.000000 16 H 3.556516 2.096233 3.046783 1.074923 1.823788 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 -2.451018 -0.716416 0.217062 2 1 0 -3.004245 -0.027759 0.830123 3 1 0 -2.862076 -1.704230 0.130081 4 6 0 -1.334655 -0.368450 -0.394460 5 1 0 -0.808960 -1.084774 -0.999366 6 6 0 -0.693850 0.991946 -0.279783 7 1 0 -1.365013 1.679055 0.222988 8 1 0 -0.496607 1.392121 -1.269433 9 6 0 0.642017 0.920463 0.508343 10 1 0 0.457981 0.463773 1.473309 11 1 0 0.994446 1.932639 0.679481 12 6 0 1.689728 0.147927 -0.253591 13 1 0 2.024376 0.602087 -1.171461 14 6 0 2.189082 -1.013719 0.123610 15 1 0 2.925415 -1.532034 -0.460732 16 1 0 1.886857 -1.491383 1.037917 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6197995 2.0231025 1.7196595 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 218.4328872958 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010918 -0.001723 -0.010218 Ang= 1.72 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=4722956. 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) = -231.692393840 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.001924641 0.001495127 -0.002493319 2 1 0.000527601 0.000200699 -0.000300908 3 1 0.000064660 0.000027943 -0.000552628 4 6 -0.003866713 -0.001515331 0.003614241 5 1 0.000355675 -0.000164170 0.000510857 6 6 -0.000303084 -0.000098040 0.000517711 7 1 -0.000637383 -0.000534936 0.000218563 8 1 0.000026950 0.000552512 -0.000493010 9 6 -0.000114432 0.000593583 -0.000873088 10 1 0.000154157 -0.000364797 -0.000426452 11 1 0.000709594 0.000650730 0.000107716 12 6 0.002687939 -0.004603300 0.000333767 13 1 -0.000486313 -0.000441598 -0.000010838 14 6 -0.000470291 0.003389234 0.000216089 15 1 0.000088205 0.000360727 -0.000168227 16 1 -0.000661207 0.000451617 -0.000200473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603300 RMS 0.001363399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479748 RMS 0.000943944 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= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578763D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248709 RMS(Int)= 0.00562874 Iteration 2 RMS(Cart)= 0.00843125 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 R2 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R3 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R4 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R5 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R6 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R7 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R8 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R9 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R10 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R11 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R12 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R13 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R14 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R15 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 A1 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 A2 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A3 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A4 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A5 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A6 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A7 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A8 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A9 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A10 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A11 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A12 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A13 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A14 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A15 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A16 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A17 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A18 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A19 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A20 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A21 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A22 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A23 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A24 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 D1 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 D2 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D3 -0.00227 -0.00015 0.00097 -0.00773 -0.00676 -0.00903 D4 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D5 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D6 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D7 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D8 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D9 0.93171 0.00039 0.05927 0.13498 0.19425 1.12596 D10 -1.17419 0.00052 0.06002 0.13868 0.19869 -0.97549 D11 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D12 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D13 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D14 1.15956 -0.00003 0.01378 -0.00689 0.00689 1.16646 D15 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D16 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D17 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D18 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D19 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D20 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D21 -1.97855 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D22 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D23 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D24 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D25 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D26 3.12716 0.00011 0.00167 0.00383 0.00551 3.13266 D27 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D28 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 D29 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.399805 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580722 -1.312413 0.907750 2 1 0 -3.941485 -0.744539 1.746118 3 1 0 -4.082644 -2.241926 0.716081 4 6 0 -2.586380 -0.891946 0.156435 5 1 0 -2.251084 -1.489946 -0.671599 6 6 0 -1.827597 0.390489 0.380224 7 1 0 -2.207469 0.895835 1.261223 8 1 0 -1.969074 1.057090 -0.466595 9 6 0 -0.305421 0.124614 0.553630 10 1 0 -0.163261 -0.594035 1.351839 11 1 0 0.177764 1.052406 0.848324 12 6 0 0.319811 -0.378768 -0.722222 13 1 0 0.270365 0.301342 -1.556332 14 6 0 0.882060 -1.558170 -0.875524 15 1 0 1.305971 -1.868690 -1.811676 16 1 0 0.938943 -2.267780 -0.070372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074938 0.000000 3 H 1.073619 1.822929 0.000000 4 C 1.315288 2.094070 2.091520 0.000000 5 H 2.072149 3.042769 2.417798 1.075020 0.000000 6 C 2.500321 2.760883 3.482477 1.506809 2.195839 7 H 2.624333 2.435726 3.695809 2.135484 3.070774 8 H 3.178172 3.468771 4.092605 2.137283 2.570788 9 C 3.594168 3.924081 4.460305 2.528623 2.809554 10 H 3.520273 3.801721 4.298988 2.718317 3.042361 11 H 4.440959 4.582931 5.387132 3.449595 3.830537 12 C 4.329279 4.938130 4.992162 3.079178 2.801210 13 H 4.848379 5.453414 5.529988 3.538149 3.217012 14 C 4.812160 5.549918 5.258234 3.679521 3.140514 15 H 5.620008 6.438742 5.963726 4.469663 3.754445 16 H 4.721951 5.425723 5.082865 3.791077 3.338079 6 7 8 9 10 6 C 0.000000 7 H 1.084360 0.000000 8 H 1.086957 1.751626 0.000000 9 C 1.554920 2.171003 2.162894 0.000000 10 H 2.164102 2.531148 3.048586 1.083422 0.000000 11 H 2.163035 2.425765 2.517528 1.086788 1.755162 12 C 2.533476 3.456271 2.714042 1.507351 2.140426 13 H 2.856508 3.798908 2.602646 2.194244 3.073628 14 C 3.566009 4.486984 3.890472 2.506863 2.642612 15 H 4.441572 5.424902 4.592967 3.487767 3.713652 16 H 3.863052 4.656341 4.434897 2.767918 2.457429 11 12 13 14 15 11 H 0.000000 12 C 2.129566 0.000000 13 H 2.520921 1.077374 0.000000 14 C 3.206680 1.315529 2.072549 0.000000 15 H 4.108680 2.092675 2.417999 1.073547 0.000000 16 H 3.528034 2.092032 3.042279 1.074733 1.823766 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 -2.535242 -0.686021 0.172362 2 1 0 -3.162516 0.063607 0.619661 3 1 0 -2.941979 -1.678759 0.131198 4 6 0 -1.341369 -0.404124 -0.302175 5 1 0 -0.741634 -1.181986 -0.739114 6 6 0 -0.703940 0.960558 -0.259746 7 1 0 -1.364041 1.661525 0.239001 8 1 0 -0.542087 1.325289 -1.270810 9 6 0 0.663561 0.923768 0.479419 10 1 0 0.519051 0.495258 1.463949 11 1 0 1.017062 1.943555 0.606620 12 6 0 1.690505 0.133402 -0.290526 13 1 0 1.934336 0.524632 -1.264292 14 6 0 2.268332 -0.970463 0.131629 15 1 0 2.989287 -1.498335 -0.463416 16 1 0 2.041432 -1.397502 1.091424 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981934 1.9418630 1.6645095 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 217.8976676449 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013926 -0.001850 -0.001940 Ang= 1.63 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=4722997. 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) = -231.692610713 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.001640260 -0.000283595 0.000926831 2 1 0.000330434 -0.000005902 0.000106169 3 1 0.000151370 0.000050614 -0.000268181 4 6 0.000157177 -0.000494263 -0.000415161 5 1 -0.000141880 0.000183644 -0.000159989 6 6 0.001431828 0.000473418 -0.000022354 7 1 -0.000072831 -0.000109605 -0.000059328 8 1 -0.000118024 -0.000030854 -0.000229858 9 6 -0.001265230 0.000285584 0.000980576 10 1 0.000509145 -0.000025414 0.000182946 11 1 -0.000118063 -0.000085007 -0.000157515 12 6 -0.000486107 0.000971799 -0.000996806 13 1 0.000649156 0.000114030 0.000072439 14 6 0.000317620 -0.001799284 -0.000069772 15 1 -0.000015267 0.000359230 -0.000057686 16 1 0.000310933 0.000395605 0.000167688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799284 RMS 0.000578903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801648 RMS 0.000452383 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22825272D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77601 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277018 RMS(Int)= 0.00021055 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 R2 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R3 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R4 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R5 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R6 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R7 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R8 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R9 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R10 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R11 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R12 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R13 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R14 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R15 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 A1 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 A2 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A3 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A4 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A5 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A6 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A7 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A8 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A9 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A10 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A11 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A12 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A13 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A14 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A15 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A16 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A17 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A18 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A19 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A20 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A21 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A22 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A23 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A24 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 D1 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 D2 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D3 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D4 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D5 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D6 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D7 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D8 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D9 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D10 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D11 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D12 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D13 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D14 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D15 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D16 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D17 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D18 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D19 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D20 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D21 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D22 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D23 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D24 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00401 D25 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D26 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D27 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D28 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 D29 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.085689 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.586475 -1.309969 0.923953 2 1 0 -3.917255 -0.748188 1.778503 3 1 0 -4.103501 -2.230991 0.732168 4 6 0 -2.603462 -0.893147 0.153581 5 1 0 -2.296428 -1.484457 -0.690037 6 6 0 -1.831343 0.385431 0.368661 7 1 0 -2.210584 0.899980 1.244367 8 1 0 -1.966148 1.046168 -0.483828 9 6 0 -0.311949 0.115416 0.551506 10 1 0 -0.172921 -0.607745 1.346279 11 1 0 0.167644 1.041864 0.855264 12 6 0 0.327556 -0.377770 -0.723564 13 1 0 0.296821 0.311719 -1.550646 14 6 0 0.897332 -1.554902 -0.876899 15 1 0 1.340846 -1.852683 -1.807960 16 1 0 0.949646 -2.267163 -0.074048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074835 0.000000 3 H 1.073489 1.824339 0.000000 4 C 1.316635 2.094621 2.091580 0.000000 5 H 2.073555 3.043495 2.417745 1.074993 0.000000 6 C 2.502643 2.761118 3.484322 1.509035 2.198551 7 H 2.622903 2.431972 3.694383 2.135291 3.071616 8 H 3.187271 3.484921 4.097157 2.138552 2.560405 9 C 3.590677 3.905069 4.462525 2.535069 2.835345 10 H 3.510531 3.771814 4.296687 2.722409 3.069933 11 H 4.430490 4.554454 5.382324 3.451906 3.852519 12 C 4.347752 4.941251 5.018749 3.102557 2.848012 13 H 4.881957 5.474037 5.571306 3.573197 3.269838 14 C 4.838139 5.557176 5.296652 3.708824 3.199998 15 H 5.660069 6.459896 6.019657 4.508427 3.822971 16 H 4.742216 5.424569 5.117185 3.816322 3.395448 6 7 8 9 10 6 C 0.000000 7 H 1.084179 0.000000 8 H 1.086961 1.751507 0.000000 9 C 1.553995 2.168043 2.162081 0.000000 10 H 2.166218 2.536866 3.049654 1.083492 0.000000 11 H 2.159545 2.414021 2.519178 1.086547 1.754506 12 C 2.536981 3.456522 2.710378 1.509305 2.141872 13 H 2.866750 3.800688 2.607402 2.197312 3.075426 14 C 3.572392 4.492811 3.888392 2.508518 2.642928 15 H 4.450799 5.431989 4.592698 3.488871 3.713568 16 H 3.868610 4.664339 4.432599 2.767602 2.455840 11 12 13 14 15 11 H 0.000000 12 C 2.129232 0.000000 13 H 2.517579 1.077221 0.000000 14 C 3.205624 1.316737 2.073360 0.000000 15 H 4.104579 2.092377 2.416781 1.073430 0.000000 16 H 3.524884 2.092528 3.042557 1.074534 1.825180 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 -2.545575 -0.678855 0.179173 2 1 0 -3.150480 0.070573 0.656369 3 1 0 -2.966587 -1.664832 0.124613 4 6 0 -1.355381 -0.404865 -0.312658 5 1 0 -0.776618 -1.181653 -0.778751 6 6 0 -0.702190 0.954626 -0.264554 7 1 0 -1.360012 1.660259 0.230214 8 1 0 -0.531422 1.318296 -1.274538 9 6 0 0.658949 0.912073 0.484040 10 1 0 0.511975 0.472611 1.463441 11 1 0 1.006058 1.932082 0.624324 12 6 0 1.699363 0.137129 -0.287323 13 1 0 1.959025 0.546555 -1.249275 14 6 0 2.283783 -0.966193 0.130923 15 1 0 3.021665 -1.475295 -0.459499 16 1 0 2.052699 -1.402084 1.085502 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486896 1.9209196 1.6545066 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 217.5651336882 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 0.000237 0.000039 Ang= -0.21 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=4722955. 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) = -231.692653095 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000393136 0.000107634 -0.000094729 2 1 -0.000037455 0.000061813 -0.000089537 3 1 0.000113272 -0.000065641 0.000047080 4 6 -0.000653744 0.000546273 -0.000106670 5 1 0.000153604 -0.000015883 -0.000051959 6 6 0.000615499 -0.000543627 0.000503924 7 1 -0.000255445 0.000010326 0.000048972 8 1 -0.000212478 -0.000106056 -0.000129133 9 6 -0.000675504 -0.000077660 -0.000316128 10 1 0.000142818 -0.000016181 0.000065142 11 1 0.000166303 0.000040844 -0.000104262 12 6 0.000595748 -0.000175334 0.000264575 13 1 -0.000117320 -0.000048444 -0.000044261 14 6 0.000061545 0.000334048 0.000146149 15 1 -0.000206874 -0.000063881 -0.000090567 16 1 -0.000083105 0.000011771 -0.000048595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675504 RMS 0.000263901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479221 RMS 0.000137461 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 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83590346D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107444 RMS(Int)= 0.00003788 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 R2 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R3 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R4 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R5 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R6 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R7 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R8 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R9 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R10 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R11 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R12 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R13 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R14 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R15 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 A1 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 A2 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A3 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A4 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A5 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A6 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A7 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A8 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A9 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A10 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A11 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A12 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A13 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A14 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A15 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A16 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A17 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A18 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A19 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A20 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A21 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A22 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A23 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A24 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 D1 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 D2 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D3 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D4 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D5 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D6 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D7 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D8 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D9 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D10 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D11 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D12 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D13 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D14 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D15 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D16 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D17 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D18 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D19 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D20 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D21 -2.05132 0.00009 0.01226 -0.00641 0.00585 -2.04547 D22 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D23 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D24 -1.00401 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D25 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D26 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D27 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D28 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 D29 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.027882 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578651 -1.315176 0.919674 2 1 0 -3.905410 -0.762669 1.781762 3 1 0 -4.092128 -2.237270 0.723641 4 6 0 -2.603277 -0.887080 0.146162 5 1 0 -2.298353 -1.469703 -0.704358 6 6 0 -1.831196 0.389320 0.371113 7 1 0 -2.212341 0.897867 1.249706 8 1 0 -1.967885 1.054576 -0.477695 9 6 0 -0.311537 0.120464 0.551645 10 1 0 -0.168974 -0.597665 1.350550 11 1 0 0.168882 1.048930 0.848129 12 6 0 0.326522 -0.379692 -0.721542 13 1 0 0.293963 0.304807 -1.552702 14 6 0 0.890996 -1.559703 -0.870820 15 1 0 1.326673 -1.865076 -1.803131 16 1 0 0.942493 -2.268366 -0.064831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074817 0.000000 3 H 1.073474 1.824536 0.000000 4 C 1.316412 2.094329 2.091213 0.000000 5 H 2.073770 3.043570 2.417844 1.075087 0.000000 6 C 2.501964 2.760321 3.483542 1.508611 2.197917 7 H 2.621694 2.430420 3.693159 2.134637 3.071017 8 H 3.187935 3.487338 4.097788 2.136106 2.555888 9 C 3.587554 3.899876 4.458852 2.536067 2.837888 10 H 3.510894 3.764854 4.297960 2.731326 3.085021 11 H 4.431492 4.555592 5.382455 3.453370 3.852399 12 C 4.338098 4.931780 5.006358 3.097430 2.842250 13 H 4.871769 5.467439 5.557130 3.563809 3.254025 14 C 4.821141 5.538679 5.275692 3.700894 3.194958 15 H 5.637221 6.437503 5.990535 4.494522 3.808469 16 H 4.724252 5.401776 5.096083 3.811161 3.398520 6 7 8 9 10 6 C 0.000000 7 H 1.084351 0.000000 8 H 1.087072 1.751637 0.000000 9 C 1.553783 2.169033 2.162313 0.000000 10 H 2.167123 2.534193 3.050978 1.083644 0.000000 11 H 2.159385 2.419568 2.514681 1.086626 1.754381 12 C 2.537917 3.458873 2.716779 1.509397 2.141634 13 H 2.867841 3.806149 2.614145 2.197473 3.075328 14 C 3.570913 4.490766 3.893867 2.508476 2.642638 15 H 4.447671 5.429391 4.597310 3.488706 3.713354 16 H 3.866095 4.658971 4.436519 2.767515 2.455586 11 12 13 14 15 11 H 0.000000 12 C 2.128304 0.000000 13 H 2.516616 1.077230 0.000000 14 C 3.206431 1.316564 2.073116 0.000000 15 H 4.106226 2.092009 2.416112 1.073439 0.000000 16 H 3.526531 2.092315 3.042297 1.074465 1.825357 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 -2.536774 -0.684355 0.182533 2 1 0 -3.139944 0.058915 0.671375 3 1 0 -2.953123 -1.672189 0.126113 4 6 0 -1.353168 -0.401443 -0.319443 5 1 0 -0.774558 -1.172241 -0.795774 6 6 0 -0.703278 0.958819 -0.262540 7 1 0 -1.363293 1.659419 0.236815 8 1 0 -0.536645 1.327699 -1.271444 9 6 0 0.659746 0.916584 0.482189 10 1 0 0.515741 0.483453 1.465013 11 1 0 1.010380 1.936435 0.615292 12 6 0 1.697216 0.135378 -0.287001 13 1 0 1.955514 0.538703 -1.251904 14 6 0 2.275640 -0.970111 0.133307 15 1 0 3.005883 -1.487646 -0.459293 16 1 0 2.043752 -1.401778 1.089532 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995335 1.9303996 1.6597476 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 217.6418465649 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000191 0.000055 Ang= 0.02 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=4722955. 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) = -231.692660331 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000183077 -0.000025035 -0.000045824 2 1 -0.000033209 0.000020407 -0.000043903 3 1 -0.000059802 0.000029164 -0.000020918 4 6 0.000111959 -0.000051648 0.000223641 5 1 -0.000040992 0.000025255 -0.000014323 6 6 0.000101326 -0.000143794 -0.000064176 7 1 0.000030736 0.000011101 0.000000206 8 1 0.000035540 0.000087339 -0.000017966 9 6 -0.000094146 0.000029572 -0.000083385 10 1 -0.000053678 -0.000004128 -0.000025871 11 1 -0.000000631 0.000058706 0.000051074 12 6 -0.000135262 -0.000168853 0.000035067 13 1 -0.000015614 0.000017877 -0.000003162 14 6 -0.000083689 0.000121813 0.000005247 15 1 0.000082817 0.000011568 0.000026198 16 1 -0.000028432 -0.000019345 -0.000021905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223641 RMS 0.000074130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331533 RMS 0.000065071 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 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4305D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22168057D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172763 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 R2 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R3 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R4 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R5 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R6 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R7 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R8 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R9 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R10 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R11 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R12 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R13 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R14 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R15 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 A1 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 A2 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A3 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A4 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A5 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A6 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A7 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A8 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A9 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A10 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A11 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A12 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A13 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A14 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A15 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A16 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A17 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A18 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A19 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A20 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A21 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A22 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A23 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A24 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 D1 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 D2 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D3 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D4 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D5 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D6 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D7 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D8 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D9 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D10 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D11 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D12 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D13 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D14 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D15 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D16 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D17 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D18 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D19 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D20 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D21 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D22 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D23 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D24 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D25 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D26 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D27 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D28 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 D29 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005309 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578847 -1.314942 0.919916 2 1 0 -3.908219 -0.760255 1.779590 3 1 0 -4.092957 -2.236678 0.723796 4 6 0 -2.601823 -0.888373 0.147878 5 1 0 -2.295919 -1.471966 -0.701610 6 6 0 -1.830818 0.388660 0.371419 7 1 0 -2.211872 0.897596 1.249832 8 1 0 -1.968008 1.053480 -0.477751 9 6 0 -0.311397 0.120437 0.551569 10 1 0 -0.168768 -0.597896 1.350263 11 1 0 0.168923 1.048981 0.848231 12 6 0 0.325975 -0.379505 -0.721845 13 1 0 0.294224 0.305794 -1.552408 14 6 0 0.890463 -1.559312 -0.871667 15 1 0 1.327589 -1.863744 -1.803621 16 1 0 0.941231 -2.268715 -0.066289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073485 1.824460 0.000000 4 C 1.316276 2.094175 2.091194 0.000000 5 H 2.073622 3.043418 2.417832 1.075075 0.000000 6 C 2.501743 2.760172 3.483367 1.508387 2.197644 7 H 2.621601 2.430373 3.693084 2.134491 3.070832 8 H 3.187115 3.485634 4.096861 2.136335 2.556466 9 C 3.587788 3.901382 4.459355 2.535096 2.836288 10 H 3.511124 3.767516 4.298526 2.729443 3.082037 11 H 4.431597 4.556737 5.382811 3.452660 3.851314 12 C 4.337979 4.932601 5.006589 3.096347 2.840459 13 H 4.872356 5.468016 5.558113 3.564280 3.254708 14 C 4.821227 5.540308 5.276249 3.699418 3.192112 15 H 5.638436 6.439781 5.992432 4.494438 3.807589 16 H 4.723706 5.403692 5.095911 3.808470 3.393756 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.087151 1.751659 0.000000 9 C 1.553395 2.168721 2.162043 0.000000 10 H 2.166527 2.533941 3.050564 1.083632 0.000000 11 H 2.159244 2.419170 2.514900 1.086696 1.754501 12 C 2.537136 3.458202 2.715766 1.509228 2.141518 13 H 2.867713 3.805692 2.613736 2.197237 3.075145 14 C 3.570046 4.490171 3.892648 2.508312 2.642587 15 H 4.447434 5.429214 4.596640 3.488578 3.713280 16 H 3.864905 4.658300 4.435083 2.767468 2.455679 11 12 13 14 15 11 H 0.000000 12 C 2.128468 0.000000 13 H 2.516167 1.077254 0.000000 14 C 3.206534 1.316449 2.073048 0.000000 15 H 4.105947 2.091994 2.416164 1.073451 0.000000 16 H 3.527026 2.092226 3.042246 1.074460 1.825266 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 -2.537169 -0.683834 0.181738 2 1 0 -3.142073 0.060646 0.666550 3 1 0 -2.954115 -1.671409 0.124967 4 6 0 -1.352348 -0.401922 -0.317568 5 1 0 -0.773062 -1.173356 -0.792019 6 6 0 -0.702924 0.958390 -0.262513 7 1 0 -1.362918 1.659445 0.236242 8 1 0 -0.536285 1.326500 -1.271782 9 6 0 0.659762 0.916686 0.482058 10 1 0 0.515543 0.483497 1.464812 11 1 0 1.010252 1.936657 0.615188 12 6 0 1.696878 0.135345 -0.287140 13 1 0 1.956069 0.539495 -1.251484 14 6 0 2.275307 -0.970061 0.133021 15 1 0 3.006956 -1.486595 -0.458739 16 1 0 2.042606 -1.402497 1.088696 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044561 1.9308189 1.6599458 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 217.6685279110 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000052 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661135 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000079307 0.000006322 -0.000027332 2 1 0.000025036 -0.000019491 0.000024707 3 1 0.000011652 -0.000009337 0.000017077 4 6 0.000001315 0.000015720 -0.000043407 5 1 0.000016568 -0.000024035 0.000024340 6 6 0.000067646 -0.000019600 0.000016060 7 1 0.000008312 0.000015425 -0.000002837 8 1 0.000000928 0.000015529 0.000000927 9 6 -0.000082013 0.000017976 -0.000009633 10 1 -0.000005290 0.000001190 -0.000007267 11 1 0.000015620 -0.000003580 0.000005993 12 6 0.000036495 0.000044343 0.000015535 13 1 -0.000025032 -0.000005319 -0.000005870 14 6 0.000016606 -0.000021023 -0.000008059 15 1 -0.000001131 -0.000005540 0.000001228 16 1 -0.000007403 -0.000008580 -0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082013 RMS 0.000025517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055474 RMS 0.000014642 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03619 0.04238 Eigenvalues --- 0.04602 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36458005D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70083 0.21609 0.06254 0.02269 -0.00215 Iteration 1 RMS(Cart)= 0.00089631 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R4 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R5 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R6 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R7 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R8 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R9 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R10 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R11 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R12 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R13 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 A1 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 A2 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A3 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A4 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A5 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A6 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A7 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A8 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A9 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A10 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A11 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A12 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A13 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A14 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A15 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A16 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A17 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A18 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A19 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A20 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A21 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A22 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A23 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A24 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 D1 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 D2 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D3 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D4 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D5 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D6 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D7 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D8 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D9 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D10 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D11 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D12 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D13 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D14 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D15 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D16 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D17 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D18 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D19 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D20 1.09108 0.00000 -0.00084 0.00014 -0.00071 1.09037 D21 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04543 D22 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D23 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 D24 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D25 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D26 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D27 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D28 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 D29 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.579579 -1.314393 0.919935 2 1 0 -3.909193 -0.759107 1.779127 3 1 0 -4.093306 -2.236511 0.724612 4 6 0 -2.601885 -0.888651 0.148244 5 1 0 -2.295073 -1.473395 -0.700119 6 6 0 -1.830744 0.388441 0.371221 7 1 0 -2.211777 0.897881 1.249347 8 1 0 -1.967716 1.052968 -0.478234 9 6 0 -0.311490 0.120083 0.551648 10 1 0 -0.169190 -0.598723 1.349960 11 1 0 0.168896 1.048386 0.848994 12 6 0 0.326220 -0.379205 -0.721852 13 1 0 0.294107 0.306297 -1.552236 14 6 0 0.890879 -1.558896 -0.872117 15 1 0 1.328121 -1.862918 -1.804151 16 1 0 0.941509 -2.268694 -0.067075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073485 1.824452 0.000000 4 C 1.316301 2.094186 2.091235 0.000000 5 H 2.073599 3.043394 2.417818 1.075072 0.000000 6 C 2.501830 2.760256 3.483453 1.508423 2.197681 7 H 2.621746 2.430534 3.693225 2.134551 3.070880 8 H 3.187064 3.485488 4.097029 2.136476 2.557128 9 C 3.588003 3.901685 4.459326 2.534993 2.835612 10 H 3.511106 3.767962 4.297918 2.728770 3.080139 11 H 4.431571 4.556642 5.382600 3.452592 3.851009 12 C 4.338815 4.933351 5.007400 3.096838 2.840582 13 H 4.872752 5.468162 5.558714 3.564591 3.255344 14 C 4.822471 5.541611 5.277386 3.699969 3.191737 15 H 5.639774 6.441098 5.993837 4.495108 3.807644 16 H 4.724946 5.405241 5.096780 3.808743 3.392449 6 7 8 9 10 6 C 0.000000 7 H 1.084353 0.000000 8 H 1.087167 1.751615 0.000000 9 C 1.553288 2.168604 2.161947 0.000000 10 H 2.166376 2.534188 3.050422 1.083620 0.000000 11 H 2.159249 2.418788 2.515286 1.086706 1.754490 12 C 2.537042 3.458034 2.715255 1.509227 2.141500 13 H 2.867303 3.805035 2.612822 2.197215 3.075134 14 C 3.570048 4.490305 3.892112 2.508340 2.642594 15 H 4.447392 5.429249 4.595975 3.488611 3.713293 16 H 3.864952 4.658688 4.434645 2.767505 2.455696 11 12 13 14 15 11 H 0.000000 12 C 2.128455 0.000000 13 H 2.516402 1.077257 0.000000 14 C 3.206462 1.316469 2.073076 0.000000 15 H 4.105931 2.092028 2.416224 1.073451 0.000000 16 H 3.526915 2.092243 3.042271 1.074462 1.825255 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 -2.537861 -0.683407 0.181314 2 1 0 -3.142842 0.061503 0.665364 3 1 0 -2.954723 -1.671073 0.125537 4 6 0 -1.352514 -0.402137 -0.317171 5 1 0 -0.772748 -1.174266 -0.789895 6 6 0 -0.702767 0.958082 -0.262641 7 1 0 -1.362661 1.659562 0.235643 8 1 0 -0.535784 1.325797 -1.272014 9 6 0 0.659636 0.916354 0.482222 10 1 0 0.515199 0.482623 1.464693 11 1 0 1.009946 1.936311 0.616016 12 6 0 1.697132 0.135602 -0.287059 13 1 0 1.955961 0.539906 -1.251439 14 6 0 2.275855 -0.969784 0.132812 15 1 0 3.007666 -1.485971 -0.459050 16 1 0 2.043101 -1.402654 1.088279 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 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 217.6648898499 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\react anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000002781 -0.000010653 0.000010908 2 1 -0.000007443 0.000003989 -0.000000518 3 1 -0.000003031 0.000004246 -0.000002637 4 6 0.000009491 -0.000008069 -0.000005118 5 1 -0.000003086 0.000000864 -0.000008591 6 6 0.000018910 0.000006465 0.000003149 7 1 -0.000006710 0.000007461 0.000000129 8 1 -0.000008452 0.000000433 0.000002546 9 6 -0.000026730 0.000006308 -0.000002348 10 1 0.000009721 -0.000000446 0.000004075 11 1 0.000005088 -0.000004576 0.000002036 12 6 0.000001764 -0.000001191 -0.000005925 13 1 0.000004486 0.000003432 0.000002985 14 6 -0.000001410 -0.000006307 -0.000004780 15 1 -0.000003381 -0.000002096 -0.000000129 16 1 0.000008002 0.000000140 0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026730 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011041 RMS 0.000004316 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.21D-01 Trust test= 7.21D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01293 0.01762 Eigenvalues --- 0.02692 0.02961 0.03055 0.04091 0.04350 Eigenvalues --- 0.04582 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12633 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21423 Eigenvalues --- 0.21962 0.22275 0.27556 0.29051 0.30871 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.82622088D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81143 0.16530 0.02210 0.00030 0.00087 Iteration 1 RMS(Cart)= 0.00029837 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R4 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R5 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R6 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R7 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R8 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R9 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R10 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R11 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 A1 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A2 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A3 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A4 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A5 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A6 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A7 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A8 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A9 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A10 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A11 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A12 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A13 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A14 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A15 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A16 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A17 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A18 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A19 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A20 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A21 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A22 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A24 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 D1 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 D2 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D3 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D4 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D5 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D6 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D7 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D8 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D9 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D10 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D11 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D12 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D13 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D14 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 D15 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D16 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D17 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D18 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D19 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D20 1.09037 0.00000 0.00008 -0.00033 -0.00025 1.09012 D21 -2.04543 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D22 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D23 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D24 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D25 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D26 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D27 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D28 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 D29 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9606 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.777 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5336 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5469 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7446 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7306 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7724 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5361 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.317 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6383 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.185 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4556 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8651 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8796 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2859 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0685 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2978 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0298 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6716 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.844 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7802 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.665 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6497 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4109 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4261 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.6098 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.568 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8443 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6638 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3781 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2096 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6493 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.9601 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7064 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0517 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2591 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5926 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8719 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8173 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5162 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4735 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1947 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8019 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.5299 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5017 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8301 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8529 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3294 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1981 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.579579 -1.314393 0.919935 2 1 0 -3.909193 -0.759107 1.779127 3 1 0 -4.093306 -2.236511 0.724612 4 6 0 -2.601885 -0.888651 0.148244 5 1 0 -2.295073 -1.473395 -0.700119 6 6 0 -1.830744 0.388441 0.371221 7 1 0 -2.211777 0.897881 1.249347 8 1 0 -1.967716 1.052968 -0.478234 9 6 0 -0.311490 0.120083 0.551648 10 1 0 -0.169190 -0.598723 1.349960 11 1 0 0.168896 1.048386 0.848994 12 6 0 0.326220 -0.379205 -0.721852 13 1 0 0.294107 0.306297 -1.552236 14 6 0 0.890879 -1.558896 -0.872117 15 1 0 1.328121 -1.862918 -1.804151 16 1 0 0.941509 -2.268694 -0.067075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073485 1.824452 0.000000 4 C 1.316301 2.094186 2.091235 0.000000 5 H 2.073599 3.043394 2.417818 1.075072 0.000000 6 C 2.501830 2.760256 3.483453 1.508423 2.197681 7 H 2.621746 2.430534 3.693225 2.134551 3.070880 8 H 3.187064 3.485488 4.097029 2.136476 2.557128 9 C 3.588003 3.901685 4.459326 2.534993 2.835612 10 H 3.511106 3.767962 4.297918 2.728770 3.080139 11 H 4.431571 4.556642 5.382600 3.452592 3.851009 12 C 4.338815 4.933351 5.007400 3.096838 2.840582 13 H 4.872752 5.468162 5.558714 3.564591 3.255344 14 C 4.822471 5.541611 5.277386 3.699969 3.191737 15 H 5.639774 6.441098 5.993837 4.495108 3.807644 16 H 4.724946 5.405241 5.096780 3.808743 3.392449 6 7 8 9 10 6 C 0.000000 7 H 1.084353 0.000000 8 H 1.087167 1.751615 0.000000 9 C 1.553288 2.168604 2.161947 0.000000 10 H 2.166376 2.534188 3.050422 1.083620 0.000000 11 H 2.159249 2.418788 2.515286 1.086706 1.754490 12 C 2.537042 3.458034 2.715255 1.509227 2.141500 13 H 2.867303 3.805035 2.612822 2.197215 3.075134 14 C 3.570048 4.490305 3.892112 2.508340 2.642594 15 H 4.447392 5.429249 4.595975 3.488611 3.713293 16 H 3.864952 4.658688 4.434645 2.767505 2.455696 11 12 13 14 15 11 H 0.000000 12 C 2.128455 0.000000 13 H 2.516402 1.077257 0.000000 14 C 3.206462 1.316469 2.073076 0.000000 15 H 4.105931 2.092028 2.416224 1.073451 0.000000 16 H 3.526915 2.092243 3.042271 1.074462 1.825255 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 -2.537861 -0.683407 0.181314 2 1 0 -3.142842 0.061503 0.665364 3 1 0 -2.954723 -1.671073 0.125537 4 6 0 -1.352514 -0.402137 -0.317171 5 1 0 -0.772748 -1.174266 -0.789895 6 6 0 -0.702767 0.958082 -0.262641 7 1 0 -1.362661 1.659562 0.235643 8 1 0 -0.535784 1.325797 -1.272014 9 6 0 0.659636 0.916354 0.482222 10 1 0 0.515199 0.482623 1.464693 11 1 0 1.009946 1.936311 0.616016 12 6 0 1.697132 0.135602 -0.287059 13 1 0 1.955961 0.539906 -1.251439 14 6 0 2.275855 -0.969784 0.132812 15 1 0 3.007666 -1.485971 -0.459050 16 1 0 2.043101 -1.402654 1.088279 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195735 0.399799 0.396779 0.544567 -0.038969 -0.080365 2 H 0.399799 0.472545 -0.021971 -0.054822 0.002189 -0.001840 3 H 0.396779 -0.021971 0.467841 -0.051774 -0.001941 0.002671 4 C 0.544567 -0.054822 -0.051774 5.290726 0.394985 0.265652 5 H -0.038969 0.002189 -0.001941 0.394985 0.441876 -0.039533 6 C -0.080365 -0.001840 0.002671 0.265652 -0.039533 5.462640 7 H 0.001973 0.002396 0.000058 -0.050614 0.002173 0.393966 8 H 0.000665 0.000083 -0.000066 -0.048365 -0.000048 0.383744 9 C 0.000539 0.000012 -0.000070 -0.090468 -0.001727 0.248858 10 H 0.000863 0.000046 -0.000011 -0.000314 0.000339 -0.041349 11 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044837 12 C 0.000198 -0.000001 0.000001 -0.000164 0.004260 -0.091485 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000109 0.001675 0.000615 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 7 8 9 10 11 12 1 C 0.001973 0.000665 0.000539 0.000863 -0.000026 0.000198 2 H 0.002396 0.000083 0.000012 0.000046 -0.000001 -0.000001 3 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000001 4 C -0.050614 -0.048365 -0.090468 -0.000314 0.004085 -0.000164 5 H 0.002173 -0.000048 -0.001727 0.000339 0.000020 0.004260 6 C 0.393966 0.383744 0.248858 -0.041349 -0.044837 -0.091485 7 H 0.491675 -0.023279 -0.037512 -0.000743 -0.002193 0.003526 8 H -0.023279 0.514251 -0.048720 0.003158 -0.000456 -0.001455 9 C -0.037512 -0.048720 5.455974 0.388730 0.386857 0.270155 10 H -0.000743 0.003158 0.388730 0.489408 -0.021915 -0.048850 11 H -0.002193 -0.000456 0.386857 -0.021915 0.503813 -0.048691 12 C 0.003526 -0.001455 0.270155 -0.048850 -0.048691 5.288902 13 H -0.000037 0.001979 -0.040629 0.002209 -0.000655 0.397758 14 C -0.000048 0.000181 -0.078906 0.001849 0.001061 0.541970 15 H 0.000001 0.000000 0.002579 0.000054 -0.000063 -0.051578 16 H 0.000000 0.000006 -0.001786 0.002247 0.000055 -0.054380 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000002 0.000067 5 H 0.000078 0.001675 0.000035 0.000050 6 C 0.000038 0.000615 -0.000071 0.000001 7 H -0.000037 -0.000048 0.000001 0.000000 8 H 0.001979 0.000181 0.000000 0.000006 9 C -0.040629 -0.078906 0.002579 -0.001786 10 H 0.002209 0.001849 0.000054 0.002247 11 H -0.000655 0.001061 -0.000063 0.000055 12 C 0.397758 0.541970 -0.051578 -0.054380 13 H 0.460400 -0.041058 -0.002096 0.002299 14 C -0.041058 5.195661 0.395995 0.399409 15 H -0.002096 0.395995 0.466342 -0.021369 16 H 0.002299 0.399409 -0.021369 0.464953 Mulliken charges: 1 1 C -0.421817 2 H 0.201566 3 H 0.208481 4 C -0.203826 5 H 0.234537 6 C -0.458705 7 H 0.218662 8 H 0.218323 9 C -0.453886 10 H 0.224278 11 H 0.222947 12 C -0.210166 13 H 0.219561 14 C -0.418568 15 H 0.210168 16 H 0.208445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011770 4 C 0.030711 6 C -0.021720 9 C -0.006662 12 C 0.009396 14 C 0.000045 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8358 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2196 XXXZ= -30.3017 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648898499D+02 E-N=-9.735466230952D+02 KE= 2.312811561640D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|YQ711|26-Nov-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.579 5794386,-1.314392607,0.9199351282|H,-3.9091932315,-0.7591071004,1.7791 270288|H,-4.0933060476,-2.2365114024,0.7246117021|C,-2.6018854928,-0.8 886508516,0.1482442099|H,-2.2950732721,-1.4733950803,-0.7001185795|C,- 1.830744366,0.3884407249,0.3712211817|H,-2.2117770055,0.8978808944,1.2 493471724|H,-1.9677160417,1.0529676109,-0.4782340649|C,-0.3114898942,0 .120083414,0.5516482206|H,-0.1691895096,-0.5987229297,1.3499597156|H,0 .1688957771,1.0483855139,0.8489936463|C,0.3262201199,-0.3792046133,-0. 7218518889|H,0.2941067808,0.3062972279,-1.5522363503|C,0.8908787094,-1 .558895944,-0.8721174133|H,1.3281210506,-1.8629177776,-1.8041514226|H, 0.9415088217,-2.2686938097,-0.0670752763||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6926612|RMSD=4.874e-009|RMSF=7.018e-006|Dipole=0.064294 8,0.1174052,-0.0053834|Quadrupole=-1.8702184,1.0322069,0.8380115,-0.03 65652,-1.0691828,0.3226483|PG=C01 [X(C6H10)]||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:46:27 2013.