Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6380. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisat ion.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; --------------------------------------- 1,5-hexadiene (eclipsed) - Optimisation --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13082 1.33779 2.78253 C -0.02259 0.34555 1.9316 H 0.71208 2.20815 2.53888 H -0.31513 1.32109 3.75874 H -0.61297 -0.51076 2.21122 C 0.55808 0.3086 0.53949 H 1.20458 1.16325 0.37874 H 1.1603 -0.58814 0.4191 C -0.55816 0.30928 -0.53933 H -0.42587 1.17803 -1.17891 H -0.4515 -0.57402 -1.1579 C -1.92967 0.34672 0.08848 C -2.82101 -0.61774 0.00206 H -2.15717 1.23444 0.65435 H -3.77982 -0.54757 0.47945 H -2.62964 -1.51779 -0.55296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.077 estimate D2E/DX2 ! ! R5 R(2,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.809 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.861 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3297 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6995 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.7602 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5326 estimate D2E/DX2 ! ! A7 A(2,6,7) 110.3136 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.6115 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.374 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6811 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7723 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7705 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3749 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6772 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6129 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3168 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.7584 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5349 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6989 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8611 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8088 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3299 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9752 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -1.0355 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.2066 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.1463 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 6.0366 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 124.4418 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -115.14 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -174.984 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -56.5788 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 63.8393 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 120.912 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -121.9452 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -1.0286 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 116.1142 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -121.9406 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -118.1772 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -1.0344 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 120.9108 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -115.0978 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 63.8756 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 124.4848 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -56.5418 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.0816 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.945 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.138 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0419 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2043 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9755 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130820 1.337789 2.782528 2 6 0 -0.022592 0.345555 1.931602 3 1 0 0.712079 2.208153 2.538884 4 1 0 -0.315129 1.321088 3.758742 5 1 0 -0.612971 -0.510763 2.211224 6 6 0 0.558079 0.308603 0.539486 7 1 0 1.204577 1.163246 0.378744 8 1 0 1.160303 -0.588140 0.419102 9 6 0 -0.558163 0.309282 -0.539327 10 1 0 -0.425868 1.178028 -1.178914 11 1 0 -0.451503 -0.574024 -1.157895 12 6 0 -1.929669 0.346715 0.088475 13 6 0 -2.821010 -0.617741 0.002059 14 1 0 -2.157171 1.234438 0.654345 15 1 0 -3.779820 -0.547574 0.479451 16 1 0 -2.629643 -1.517792 -0.552958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 H 1.074597 2.092321 0.000000 4 H 1.073380 2.091814 1.824855 0.000000 5 H 2.072862 1.077040 3.042306 2.416444 0.000000 6 C 2.504598 1.508818 2.762173 3.485861 2.199415 7 H 2.638484 2.141479 2.449611 3.709287 3.076324 8 H 3.217890 2.135107 3.537462 4.120102 2.522338 9 C 3.545031 2.528565 3.833355 4.422241 2.870715 10 H 4.003554 3.245143 4.022201 4.940969 3.792104 11 H 4.418265 3.251858 4.770808 5.270993 3.373579 12 C 3.533520 2.652180 4.055649 4.126379 2.641027 13 C 4.502045 3.533018 5.186895 4.914384 3.125266 14 H 3.126459 2.641576 3.568222 3.610805 2.802525 15 H 4.914455 4.125916 5.657955 5.123450 3.609615 16 H 5.186518 4.054851 5.882964 5.657471 3.566760 6 7 8 9 10 6 C 0.000000 7 H 1.083611 0.000000 8 H 1.086883 1.752410 0.000000 9 C 1.552364 2.163183 2.162656 0.000000 10 H 2.162626 2.254965 2.861633 1.086873 0.000000 11 H 2.163189 2.849906 2.255003 1.083620 1.752366 12 C 2.528587 3.251842 3.245181 1.508829 2.135128 13 C 3.544740 4.418049 4.003206 2.504585 3.218103 14 H 2.871053 3.373777 3.792462 2.199453 2.522188 15 H 4.421992 5.270793 4.940658 3.485855 4.120300 16 H 3.832848 4.770459 4.021548 2.762139 3.537780 11 12 13 14 15 11 H 0.000000 12 C 2.141535 0.000000 13 C 2.638554 1.316105 0.000000 14 H 3.076370 1.077041 2.072855 0.000000 15 H 3.709352 2.091811 1.073379 2.416432 0.000000 16 H 2.449682 2.092316 1.074596 3.042299 1.824856 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 2.240355 -0.836386 0.220303 2 6 0 1.244732 -0.305122 -0.456921 3 1 0 2.778619 -0.280388 0.965888 4 1 0 2.561245 -1.847492 0.056475 5 1 0 0.728325 -0.893689 -1.196468 6 6 0 0.728557 1.099958 -0.267599 7 1 0 1.359414 1.642093 0.426895 8 1 0 0.752585 1.628449 -1.217038 9 6 0 -0.728682 1.100064 0.267461 10 1 0 -0.752663 1.628861 1.216719 11 1 0 -1.359511 1.642084 -0.427162 12 6 0 -1.244929 -0.304944 0.457216 13 6 0 -2.240066 -0.836594 -0.220414 14 1 0 -0.728966 -0.893141 1.197368 15 1 0 -2.560962 -1.847660 -0.056358 16 1 0 -2.777886 -0.280975 -0.966601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0550392 2.2855573 1.8536381 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 221.2499641040 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723077. 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) = -231.683069767 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.16990 -11.16934 -11.16736 -11.16697 -11.15378 Alpha occ. eigenvalues -- -11.15377 -1.10259 -1.04559 -0.97720 -0.86516 Alpha occ. eigenvalues -- -0.77432 -0.73545 -0.65370 -0.63823 -0.60844 Alpha occ. eigenvalues -- -0.58264 -0.54635 -0.54133 -0.49357 -0.47573 Alpha occ. eigenvalues -- -0.46064 -0.35962 -0.35751 Alpha virt. eigenvalues -- 0.17841 0.21241 0.27374 0.28549 0.31138 Alpha virt. eigenvalues -- 0.31198 0.33068 0.33637 0.36272 0.38039 Alpha virt. eigenvalues -- 0.40021 0.42527 0.46110 0.47283 0.57192 Alpha virt. eigenvalues -- 0.60349 0.61822 0.84902 0.92484 0.93038 Alpha virt. eigenvalues -- 0.96538 0.99148 1.01854 1.03150 1.06485 Alpha virt. eigenvalues -- 1.09521 1.09569 1.11229 1.11938 1.13301 Alpha virt. eigenvalues -- 1.15639 1.19122 1.28959 1.30813 1.33055 Alpha virt. eigenvalues -- 1.35242 1.35551 1.39486 1.39878 1.40877 Alpha virt. eigenvalues -- 1.42639 1.46381 1.61269 1.66598 1.72602 Alpha virt. eigenvalues -- 1.78294 1.84718 2.01879 2.20167 2.27980 Alpha virt. eigenvalues -- 2.70745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200207 0.543797 0.400559 0.396385 -0.039028 -0.082049 2 C 0.543797 5.312416 -0.055676 -0.051422 0.396690 0.271649 3 H 0.400559 -0.055676 0.472793 -0.021866 0.002218 -0.001674 4 H 0.396385 -0.051422 -0.021866 0.467932 -0.001980 0.002699 5 H -0.039028 0.396690 0.002218 -0.001980 0.440292 -0.040770 6 C -0.082049 0.271649 -0.001674 0.002699 -0.040770 5.480291 7 H 0.001488 -0.049146 0.002306 0.000054 0.002157 0.394508 8 H 0.001064 -0.047545 0.000050 -0.000062 -0.000374 0.390345 9 C 0.001727 -0.076483 -0.000007 -0.000092 -0.000524 0.205224 10 H 0.000005 0.003270 -0.000007 0.000001 0.000035 -0.046454 11 H -0.000029 0.003310 -0.000001 0.000001 0.000076 -0.042295 12 C -0.001800 -0.038695 0.000028 0.000026 0.003193 -0.076480 13 C -0.000019 -0.001807 -0.000001 0.000002 0.001307 0.001725 14 H 0.001302 0.003188 0.000014 0.000038 -0.000014 -0.000520 15 H 0.000002 0.000026 0.000000 0.000000 0.000038 -0.000092 16 H -0.000001 0.000028 0.000000 0.000000 0.000014 -0.000007 7 8 9 10 11 12 1 C 0.001488 0.001064 0.001727 0.000005 -0.000029 -0.001800 2 C -0.049146 -0.047545 -0.076483 0.003270 0.003310 -0.038695 3 H 0.002306 0.000050 -0.000007 -0.000007 -0.000001 0.000028 4 H 0.000054 -0.000062 -0.000092 0.000001 0.000001 0.000026 5 H 0.002157 -0.000374 -0.000524 0.000035 0.000076 0.003193 6 C 0.394508 0.390345 0.205224 -0.046454 -0.042295 -0.076480 7 H 0.492230 -0.022141 -0.042296 -0.004391 0.001889 0.003311 8 H -0.022141 0.496984 -0.046453 0.002106 -0.004391 0.003270 9 C -0.042296 -0.046453 5.480278 0.390345 0.394508 0.271660 10 H -0.004391 0.002106 0.390345 0.496988 -0.022147 -0.047538 11 H 0.001889 -0.004391 0.394508 -0.022147 0.492229 -0.049137 12 C 0.003311 0.003270 0.271660 -0.047538 -0.049137 5.312412 13 C -0.000029 0.000005 -0.082060 0.001068 0.001488 0.543773 14 H 0.000076 0.000034 -0.040762 -0.000377 0.002156 0.396700 15 H 0.000001 0.000001 0.002699 -0.000062 0.000054 -0.051423 16 H -0.000001 -0.000007 -0.001674 0.000050 0.002306 -0.055676 13 14 15 16 1 C -0.000019 0.001302 0.000002 -0.000001 2 C -0.001807 0.003188 0.000026 0.000028 3 H -0.000001 0.000014 0.000000 0.000000 4 H 0.000002 0.000038 0.000000 0.000000 5 H 0.001307 -0.000014 0.000038 0.000014 6 C 0.001725 -0.000520 -0.000092 -0.000007 7 H -0.000029 0.000076 0.000001 -0.000001 8 H 0.000005 0.000034 0.000001 -0.000007 9 C -0.082060 -0.040762 0.002699 -0.001674 10 H 0.001068 -0.000377 -0.000062 0.000050 11 H 0.001488 0.002156 0.000054 0.002306 12 C 0.543773 0.396700 -0.051423 -0.055676 13 C 5.200231 -0.039034 0.396385 0.400560 14 H -0.039034 0.440303 -0.001980 0.002218 15 H 0.396385 -0.001980 0.467928 -0.021866 16 H 0.400560 0.002218 -0.021866 0.472787 Mulliken charges: 1 1 C -0.423610 2 C -0.213601 3 H 0.201262 4 H 0.208284 5 H 0.236672 6 C -0.456102 7 H 0.219984 8 H 0.227114 9 C -0.456091 10 H 0.227109 11 H 0.219983 12 C -0.213624 13 C -0.423593 14 H 0.236657 15 H 0.208288 16 H 0.201267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014064 2 C 0.023072 6 C -0.009004 9 C -0.008999 12 C 0.023033 13 C -0.014038 Electronic spatial extent (au): = 711.7801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3125 Z= 0.0000 Tot= 0.3125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8308 YY= -37.2187 ZZ= -38.9441 XY= 0.0011 XZ= 2.7312 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8329 YY= 1.7792 ZZ= 0.0537 XY= 0.0011 XZ= 2.7312 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0098 YYY= -2.2936 ZZZ= 0.0002 XYY= -0.0005 XXY= -2.9380 XXZ= 0.0001 XZZ= -0.0045 YZZ= 1.8407 YYZ= 0.0003 XYZ= 1.2457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.7827 YYYY= -241.2741 ZZZZ= -93.1858 XXXY= 0.0047 XXXZ= 33.0183 YYYX= 0.0008 YYYZ= 0.0010 ZZZX= 4.0738 ZZZY= -0.0026 XXYY= -136.4575 XXZZ= -125.5958 YYZZ= -54.9697 XXYZ= 0.0007 YYXZ= -0.4155 ZZXY= 0.0037 N-N= 2.212499641040D+02 E-N=-9.808115175029D+02 KE= 2.313438037160D+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 0.001259524 0.000071934 0.000148405 2 6 0.005275735 -0.001660464 0.006122512 3 1 -0.000200830 0.000407339 -0.000043828 4 1 0.000190120 -0.000200840 0.000177806 5 1 0.001691549 0.001458663 -0.000477868 6 6 0.006080787 0.001227983 0.003934182 7 1 0.001213452 -0.000894428 0.003100353 8 1 -0.000122580 0.001576324 0.001843428 9 6 -0.004178853 -0.001299419 -0.005907916 10 1 -0.001898222 -0.001492310 0.000241914 11 1 -0.003112595 0.000965734 -0.001132135 12 6 -0.006225913 0.001689288 -0.005131071 13 6 -0.000200640 -0.000114056 -0.001251815 14 1 0.000371257 -0.001535982 -0.001644198 15 1 -0.000178514 0.000201119 -0.000194084 16 1 0.000035721 -0.000400885 0.000214315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225913 RMS 0.002474435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021352549 RMS 0.004884488 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03199 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.31468 0.31470 Eigenvalues --- 0.35175 0.35177 0.35560 0.35562 0.36354 Eigenvalues --- 0.36354 0.36655 0.36655 0.36806 0.36806 Eigenvalues --- 0.62911 0.62912 RFO step: Lambda=-7.61714715D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16469037 RMS(Int)= 0.00392576 Iteration 2 RMS(Cart)= 0.00648090 RMS(Int)= 0.00056685 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00056678 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48708 0.00054 0.00000 0.00085 0.00085 2.48793 R2 2.03069 0.00023 0.00000 0.00062 0.00062 2.03131 R3 2.02839 0.00009 0.00000 0.00023 0.00023 2.02862 R4 2.03531 -0.00221 0.00000 -0.00596 -0.00596 2.02935 R5 2.85125 0.00231 0.00000 0.00716 0.00716 2.85841 R6 2.04773 -0.00044 0.00000 -0.00122 -0.00122 2.04651 R7 2.05391 -0.00157 0.00000 -0.00438 -0.00438 2.04953 R8 2.93354 0.02135 0.00000 0.07568 0.07568 3.00923 R9 2.05389 -0.00157 0.00000 -0.00436 -0.00436 2.04953 R10 2.04774 -0.00045 0.00000 -0.00123 -0.00123 2.04651 R11 2.85127 0.00230 0.00000 0.00713 0.00713 2.85841 R12 2.48708 0.00054 0.00000 0.00085 0.00085 2.48793 R13 2.03531 -0.00221 0.00000 -0.00595 -0.00595 2.02936 R14 2.02839 0.00009 0.00000 0.00023 0.00023 2.02862 R15 2.03069 0.00023 0.00000 0.00062 0.00062 2.03131 A1 2.12597 0.00026 0.00000 0.00155 0.00155 2.12752 A2 2.12688 -0.00020 0.00000 -0.00120 -0.00120 2.12568 A3 2.03034 -0.00006 0.00000 -0.00035 -0.00035 2.02999 A4 2.08915 0.00045 0.00000 0.00235 0.00224 2.09139 A5 2.17748 -0.00066 0.00000 -0.00282 -0.00293 2.17454 A6 2.01642 0.00022 0.00000 0.00090 0.00078 2.01721 A7 1.92534 -0.00782 0.00000 -0.03729 -0.03907 1.88627 A8 1.91308 -0.00676 0.00000 -0.03496 -0.03580 1.87728 A9 1.94384 0.01949 0.00000 0.09416 0.09380 2.03765 A10 1.87939 0.00188 0.00000 -0.02022 -0.02132 1.85807 A11 1.90241 -0.00280 0.00000 0.00627 0.00642 1.90882 A12 1.89843 -0.00451 0.00000 -0.01127 -0.01072 1.88771 A13 1.89840 -0.00451 0.00000 -0.01127 -0.01072 1.88768 A14 1.90241 -0.00280 0.00000 0.00632 0.00646 1.90887 A15 1.94386 0.01948 0.00000 0.09412 0.09377 2.03763 A16 1.87932 0.00188 0.00000 -0.02016 -0.02126 1.85806 A17 1.91311 -0.00676 0.00000 -0.03499 -0.03582 1.87729 A18 1.92539 -0.00782 0.00000 -0.03734 -0.03912 1.88627 A19 2.17744 -0.00065 0.00000 -0.00279 -0.00290 2.17454 A20 2.01646 0.00021 0.00000 0.00085 0.00074 2.01720 A21 2.08914 0.00046 0.00000 0.00237 0.00226 2.09140 A22 2.12688 -0.00020 0.00000 -0.00120 -0.00120 2.12568 A23 2.12596 0.00026 0.00000 0.00155 0.00155 2.12752 A24 2.03034 -0.00006 0.00000 -0.00035 -0.00035 2.02999 D1 -3.14116 -0.00005 0.00000 -0.00669 -0.00670 3.13533 D2 -0.01807 0.00067 0.00000 0.02241 0.02242 0.00434 D3 0.00361 -0.00009 0.00000 -0.00782 -0.00783 -0.00422 D4 3.12669 0.00063 0.00000 0.02128 0.02129 -3.13520 D5 0.10536 0.00318 0.00000 0.02024 0.01919 0.12455 D6 2.17192 -0.00340 0.00000 -0.04858 -0.04765 2.12427 D7 -2.00957 -0.00099 0.00000 -0.02533 -0.02520 -2.03477 D8 -3.05405 0.00387 0.00000 0.04826 0.04721 -3.00684 D9 -0.98749 -0.00270 0.00000 -0.02055 -0.01963 -1.00712 D10 1.11421 -0.00029 0.00000 0.00270 0.00282 1.11702 D11 2.11031 0.00097 0.00000 0.01909 0.01965 2.12996 D12 -2.12834 -0.00087 0.00000 -0.00782 -0.00809 -2.13644 D13 0.00000 0.00007 0.00000 0.01075 0.01132 0.01132 D14 -0.01795 0.00002 0.00000 0.00047 0.00018 -0.01777 D15 2.02658 -0.00182 0.00000 -0.02644 -0.02755 1.99902 D16 -2.12827 -0.00088 0.00000 -0.00787 -0.00814 -2.13640 D17 -2.06258 0.00187 0.00000 0.02748 0.02802 -2.03456 D18 -0.01805 0.00002 0.00000 0.00057 0.00028 -0.01777 D19 2.11029 0.00097 0.00000 0.01914 0.01970 2.12999 D20 -2.00884 -0.00100 0.00000 -0.02567 -0.02554 -2.03438 D21 1.11484 -0.00030 0.00000 0.00243 0.00255 1.11739 D22 2.17267 -0.00340 0.00000 -0.04889 -0.04795 2.12472 D23 -0.98684 -0.00270 0.00000 -0.02078 -0.01986 -1.00670 D24 0.10614 0.00318 0.00000 0.01990 0.01886 0.12500 D25 -3.05337 0.00387 0.00000 0.04800 0.04695 -3.00642 D26 3.12655 0.00063 0.00000 0.02138 0.02139 -3.13525 D27 -0.01818 0.00067 0.00000 0.02243 0.02244 0.00426 D28 0.00357 -0.00009 0.00000 -0.00779 -0.00780 -0.00423 D29 -3.14117 -0.00005 0.00000 -0.00674 -0.00675 3.13527 Item Value Threshold Converged? Maximum Force 0.021353 0.000450 NO RMS Force 0.004884 0.000300 NO Maximum Displacement 0.548613 0.001800 NO RMS Displacement 0.166756 0.001200 NO Predicted change in Energy=-3.962452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310364 1.378185 2.872803 2 6 0 0.073875 0.379201 2.048533 3 1 0 0.850843 2.254251 2.563205 4 1 0 -0.024815 1.361526 3.892499 5 1 0 -0.464643 -0.482969 2.394796 6 6 0 0.522504 0.332537 0.604740 7 1 0 1.163541 1.186547 0.424306 8 1 0 1.143058 -0.548617 0.483222 9 6 0 -0.622933 0.289114 -0.500642 10 1 0 -0.490772 1.141622 -1.157946 11 1 0 -0.496464 -0.594103 -1.114446 12 6 0 -2.050957 0.313933 -0.002548 13 6 0 -2.919009 -0.661167 -0.172802 14 1 0 -2.346421 1.208016 0.513750 15 1 0 -3.925106 -0.593430 0.195418 16 1 0 -2.660746 -1.567782 -0.689340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316555 0.000000 3 H 1.074924 2.093891 0.000000 4 H 1.073501 2.091630 1.825037 0.000000 5 H 2.071960 1.073888 3.041584 2.416345 0.000000 6 C 2.506490 1.512608 2.763399 3.488228 2.200865 7 H 2.599957 2.115962 2.410946 3.670310 3.053047 8 H 3.180573 2.110497 3.502540 4.078694 2.498624 9 C 3.665686 2.644231 3.926950 4.561525 3.000788 10 H 4.116396 3.343893 4.109116 5.076659 3.906655 11 H 4.520956 3.358131 4.842878 5.395965 3.511145 12 C 3.869898 2.953999 4.332247 4.513768 2.983070 13 C 4.885030 3.869632 5.495196 5.384637 3.556435 14 H 3.557049 2.983342 3.939210 4.102361 3.152595 15 H 5.384688 4.513524 6.043624 5.718613 4.101740 16 H 5.495004 4.331840 6.125213 6.043362 3.938474 6 7 8 9 10 6 C 0.000000 7 H 1.082968 0.000000 8 H 1.084567 1.736285 0.000000 9 C 1.592414 2.202818 2.188265 0.000000 10 H 2.188244 2.289605 2.867009 1.084567 0.000000 11 H 2.202852 2.879946 2.289682 1.082968 1.736280 12 C 2.644210 3.358074 3.343904 1.512603 2.110496 13 C 3.665519 4.520819 4.116239 2.506487 3.180707 14 H 3.000912 3.511167 3.906809 2.200860 2.498481 15 H 4.561380 5.395835 5.076526 3.488227 4.078805 16 H 3.926695 4.842696 4.108834 2.763394 3.502749 11 12 13 14 15 11 H 0.000000 12 C 2.115962 0.000000 13 C 2.599984 1.316556 0.000000 14 H 3.053030 1.073893 2.071969 0.000000 15 H 3.670331 2.091633 1.073501 2.416358 0.000000 16 H 2.410992 2.093890 1.074924 3.041591 1.825038 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 2.431397 -0.770825 0.233558 2 6 0 1.405214 -0.316217 -0.454627 3 1 0 2.888423 -0.195927 1.018466 4 1 0 2.859094 -1.736240 0.040030 5 1 0 0.977932 -0.916476 -1.235879 6 6 0 0.758764 1.034543 -0.241245 7 1 0 1.361396 1.587024 0.468979 8 1 0 0.815318 1.576206 -1.179161 9 6 0 -0.758829 1.034627 0.241141 10 1 0 -0.815321 1.576459 1.178964 11 1 0 -1.361471 1.587014 -0.469149 12 6 0 -1.405316 -0.316068 0.454784 13 6 0 -2.431244 -0.770955 -0.233598 14 1 0 -0.978270 -0.916041 1.236392 15 1 0 -2.858961 -1.736327 -0.039899 16 1 0 -2.888053 -0.196321 -1.018825 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6214465 1.9477552 1.6640933 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 216.4666494103 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000014 0.006738 0.000006 Ang= -0.77 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=4722811. 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) = -231.683732346 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 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 0.000183036 -0.000005423 -0.000581758 2 6 -0.005722416 0.000120861 -0.003671637 3 1 -0.000431787 0.000111357 -0.000088596 4 1 0.000587595 -0.000337711 0.000063349 5 1 -0.001609084 -0.000437931 0.000377681 6 6 -0.001051116 0.000987582 -0.001163178 7 1 -0.000948713 0.000773447 -0.002345660 8 1 -0.000581354 -0.001086265 -0.001849735 9 6 0.001161946 -0.000987441 0.001047020 10 1 0.001905907 0.001034347 0.000476171 11 1 0.002350246 -0.000828621 0.000902748 12 6 0.003857638 -0.000049650 0.005598996 13 6 0.000573799 -0.000019752 -0.000205615 14 1 -0.000304646 0.000506882 0.001603628 15 1 -0.000071104 0.000317918 -0.000597736 16 1 0.000100055 -0.000099599 0.000434323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722416 RMS 0.001652988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013310666 RMS 0.003158270 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= -6.63D-04 DEPred=-3.96D-03 R= 1.67D-01 Trust test= 1.67D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01717 0.01722 Eigenvalues --- 0.03182 0.03199 0.03199 0.03199 0.03631 Eigenvalues --- 0.03631 0.05271 0.05472 0.10015 0.10401 Eigenvalues --- 0.13238 0.13255 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21934 0.22000 Eigenvalues --- 0.22023 0.25344 0.31349 0.31469 0.35055 Eigenvalues --- 0.35176 0.35521 0.35561 0.36018 0.36354 Eigenvalues --- 0.36654 0.36655 0.36804 0.36806 0.38402 Eigenvalues --- 0.62912 0.62927 RFO step: Lambda=-2.01363743D-04 EMin= 2.30150489D-03 Quartic linear search produced a step of -0.47570. Iteration 1 RMS(Cart)= 0.07513970 RMS(Int)= 0.00157852 Iteration 2 RMS(Cart)= 0.00216924 RMS(Int)= 0.00011052 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00011051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48793 -0.00050 -0.00040 -0.00002 -0.00043 2.48750 R2 2.03131 -0.00010 -0.00029 0.00013 -0.00017 2.03114 R3 2.02862 -0.00012 -0.00011 -0.00007 -0.00018 2.02844 R4 2.02935 0.00128 0.00283 -0.00075 0.00208 2.03143 R5 2.85841 -0.00167 -0.00341 0.00029 -0.00312 2.85530 R6 2.04651 0.00044 0.00058 0.00012 0.00070 2.04721 R7 2.04953 0.00076 0.00208 -0.00077 0.00131 2.05084 R8 3.00923 -0.01331 -0.03600 0.00627 -0.02973 2.97950 R9 2.04953 0.00076 0.00207 -0.00077 0.00131 2.05084 R10 2.04651 0.00044 0.00059 0.00011 0.00070 2.04721 R11 2.85841 -0.00166 -0.00339 0.00028 -0.00311 2.85529 R12 2.48793 -0.00050 -0.00041 -0.00002 -0.00043 2.48750 R13 2.02936 0.00128 0.00283 -0.00075 0.00208 2.03144 R14 2.02862 -0.00012 -0.00011 -0.00007 -0.00018 2.02845 R15 2.03131 -0.00010 -0.00029 0.00013 -0.00017 2.03114 A1 2.12752 0.00005 -0.00074 0.00072 -0.00002 2.12750 A2 2.12568 -0.00008 0.00057 -0.00071 -0.00014 2.12554 A3 2.02999 0.00003 0.00017 -0.00002 0.00015 2.03014 A4 2.09139 0.00017 -0.00107 0.00106 -0.00012 2.09127 A5 2.17454 -0.00094 0.00140 -0.00336 -0.00208 2.17246 A6 2.01721 0.00077 -0.00037 0.00249 0.00200 2.01921 A7 1.88627 0.00553 0.01858 -0.00069 0.01823 1.90449 A8 1.87728 0.00516 0.01703 0.00130 0.01835 1.89564 A9 2.03765 -0.01255 -0.04462 0.00173 -0.04291 1.99474 A10 1.85807 -0.00082 0.01014 0.01085 0.02122 1.87929 A11 1.90882 0.00181 -0.00305 -0.00405 -0.00716 1.90167 A12 1.88771 0.00174 0.00510 -0.00795 -0.00300 1.88471 A13 1.88768 0.00174 0.00510 -0.00793 -0.00298 1.88470 A14 1.90887 0.00181 -0.00307 -0.00407 -0.00719 1.90168 A15 2.03763 -0.01254 -0.04461 0.00173 -0.04290 1.99473 A16 1.85806 -0.00082 0.01012 0.01086 0.02121 1.87926 A17 1.87729 0.00516 0.01704 0.00131 0.01837 1.89566 A18 1.88627 0.00553 0.01861 -0.00070 0.01823 1.90451 A19 2.17454 -0.00094 0.00138 -0.00335 -0.00208 2.17246 A20 2.01720 0.00077 -0.00035 0.00247 0.00201 2.01921 A21 2.09140 0.00017 -0.00107 0.00106 -0.00013 2.09126 A22 2.12568 -0.00008 0.00057 -0.00071 -0.00014 2.12554 A23 2.12752 0.00005 -0.00074 0.00072 -0.00002 2.12750 A24 2.02999 0.00003 0.00017 -0.00002 0.00015 2.03014 D1 3.13533 0.00043 0.00319 0.01606 0.01924 -3.12862 D2 0.00434 0.00034 -0.01066 -0.00554 -0.01619 -0.01185 D3 -0.00422 0.00062 0.00372 0.01935 0.02307 0.01885 D4 -3.13520 0.00053 -0.01013 -0.00224 -0.01236 3.13562 D5 0.12455 -0.00240 -0.00913 -0.00634 -0.01527 0.10928 D6 2.12427 0.00199 0.02267 0.00659 0.02911 2.15338 D7 -2.03477 -0.00024 0.01199 -0.00163 0.01032 -2.02446 D8 -3.00684 -0.00249 -0.02246 -0.02711 -0.04937 -3.05620 D9 -1.00712 0.00190 0.00934 -0.01417 -0.00499 -1.01211 D10 1.11702 -0.00032 -0.00134 -0.02239 -0.02378 1.09324 D11 2.12996 -0.00055 -0.00935 -0.05227 -0.06171 2.06825 D12 -2.13644 0.00039 0.00385 -0.04589 -0.04204 -2.17847 D13 0.01132 -0.00004 -0.00539 -0.04891 -0.05449 -0.04317 D14 -0.01777 -0.00013 -0.00009 -0.04927 -0.04926 -0.06703 D15 1.99902 0.00081 0.01311 -0.04289 -0.02959 1.96943 D16 -2.13640 0.00039 0.00387 -0.04592 -0.04205 -2.17845 D17 -2.03456 -0.00106 -0.01333 -0.05564 -0.06897 -2.10353 D18 -0.01777 -0.00013 -0.00013 -0.04926 -0.04930 -0.06707 D19 2.12999 -0.00055 -0.00937 -0.05229 -0.06175 2.06824 D20 -2.03438 -0.00024 0.01215 -0.00095 0.01116 -2.02322 D21 1.11739 -0.00032 -0.00121 -0.02176 -0.02302 1.09437 D22 2.12472 0.00199 0.02281 0.00725 0.02991 2.15463 D23 -1.00670 0.00190 0.00945 -0.01356 -0.00427 -1.01098 D24 0.12500 -0.00241 -0.00897 -0.00570 -0.01446 0.11054 D25 -3.00642 -0.00249 -0.02233 -0.02651 -0.04865 -3.05506 D26 -3.13525 0.00053 -0.01018 -0.00228 -0.01244 3.13549 D27 0.00426 0.00034 -0.01068 -0.00553 -0.01620 -0.01194 D28 -0.00423 0.00062 0.00371 0.01937 0.02307 0.01884 D29 3.13527 0.00043 0.00321 0.01611 0.01932 -3.12860 Item Value Threshold Converged? Maximum Force 0.013311 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.216034 0.001800 NO RMS Displacement 0.075361 0.001200 NO Predicted change in Energy=-8.591130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253085 1.376596 2.829709 2 6 0 0.024954 0.378164 2.002779 3 1 0 0.842034 2.228622 2.542549 4 1 0 -0.134962 1.381775 3.830506 5 1 0 -0.578963 -0.452247 2.321060 6 6 0 0.534075 0.311237 0.581754 7 1 0 1.195758 1.149982 0.402027 8 1 0 1.115086 -0.597857 0.464445 9 6 0 -0.599650 0.309254 -0.513960 10 1 0 -0.469211 1.191251 -1.132712 11 1 0 -0.473940 -0.559464 -1.148897 12 6 0 -2.003648 0.315186 0.044381 13 6 0 -2.873697 -0.659368 -0.116817 14 1 0 -2.270395 1.179240 0.625640 15 1 0 -3.859920 -0.612229 0.304306 16 1 0 -2.638289 -1.543278 -0.681223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.074835 2.093601 0.000000 4 H 1.073407 2.091266 1.824966 0.000000 5 H 2.072605 1.074989 3.042260 2.416444 0.000000 6 C 2.503446 1.510958 2.759695 3.485405 2.201578 7 H 2.614120 2.128119 2.422895 3.684971 3.065853 8 H 3.199372 2.123081 3.518814 4.100235 2.517543 9 C 3.611993 2.594004 3.886473 4.498958 2.935584 10 H 4.031977 3.276677 4.037703 4.978107 3.826444 11 H 4.483993 3.325823 4.809572 5.355163 3.473201 12 C 3.738648 2.820376 4.242639 4.354807 2.793198 13 C 4.754359 3.737825 5.405494 5.219990 3.354393 14 H 3.356310 2.794076 3.803019 3.856457 2.897783 15 H 5.220143 4.354071 5.931992 5.503222 3.854552 16 H 5.404845 4.241305 6.060741 5.931128 3.800642 6 7 8 9 10 6 C 0.000000 7 H 1.083336 0.000000 8 H 1.085259 1.750812 0.000000 9 C 1.576682 2.183883 2.172659 0.000000 10 H 2.172648 2.264784 2.874337 1.085259 0.000000 11 H 2.183888 2.848764 2.264807 1.083337 1.750797 12 C 2.593998 3.325807 3.276676 1.510957 2.123095 13 C 3.611507 4.483682 4.031382 2.503446 3.199748 14 H 2.936053 3.473481 3.826949 2.201580 2.517183 15 H 4.498550 5.354886 4.977603 3.485406 4.100545 16 H 3.885644 4.809053 4.036608 2.759692 3.519430 11 12 13 14 15 11 H 0.000000 12 C 2.128129 0.000000 13 C 2.614193 1.316330 0.000000 14 H 3.065832 1.074991 2.072606 0.000000 15 H 3.685030 2.091269 1.073407 2.416445 0.000000 16 H 2.423018 2.093600 1.074835 3.042260 1.824967 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 2.366669 -0.782859 0.225583 2 6 0 1.336071 -0.320674 -0.450417 3 1 0 2.872923 -0.189662 0.965242 4 1 0 2.751053 -1.772007 0.064223 5 1 0 0.847098 -0.947208 -1.174269 6 6 0 0.741435 1.056292 -0.267753 7 1 0 1.362290 1.623128 0.415514 8 1 0 0.752403 1.568047 -1.224714 9 6 0 -0.741611 1.056525 0.267505 10 1 0 -0.752506 1.568821 1.224177 11 1 0 -1.362402 1.623075 -0.416059 12 6 0 -1.336401 -0.320273 0.450921 13 6 0 -2.366217 -0.783198 -0.225765 14 1 0 -0.848154 -0.946081 1.175894 15 1 0 -2.750677 -1.772234 -0.063898 16 1 0 -2.871707 -0.190754 -0.966548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4586052 2.0668073 1.7358105 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 218.4440250496 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= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000064 -0.004506 -0.000009 Ang= 0.52 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=4722879. 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) = -231.684957244 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000840351 -0.000258627 0.000337396 2 6 -0.002338838 0.001333883 -0.001380385 3 1 -0.000119442 0.000018300 0.000003786 4 1 0.000169003 -0.000055589 0.000112132 5 1 0.000536192 -0.000367360 0.000128804 6 6 -0.000377943 0.000006314 0.000447645 7 1 0.000790138 -0.000969137 0.000199737 8 1 0.000694941 0.000608642 0.000329531 9 6 -0.000429610 0.000028624 0.000383290 10 1 -0.000378146 -0.000622527 -0.000660161 11 1 -0.000191455 0.000943111 -0.000814909 12 6 0.001413640 -0.001298460 0.002343808 13 6 -0.000358376 0.000240586 -0.000839043 14 1 -0.000133423 0.000350854 -0.000541220 15 1 -0.000116154 0.000053687 -0.000168062 16 1 -0.000000878 -0.000012300 0.000117650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343808 RMS 0.000748578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282563 RMS 0.000432146 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-03 DEPred=-8.59D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1911D-01 Trust test= 1.43D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00649 0.00649 0.01717 0.01778 Eigenvalues --- 0.03194 0.03199 0.03199 0.03200 0.03904 Eigenvalues --- 0.03916 0.05381 0.05416 0.09560 0.10444 Eigenvalues --- 0.12958 0.12983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21945 0.22001 Eigenvalues --- 0.22023 0.23909 0.31380 0.31469 0.33366 Eigenvalues --- 0.35176 0.35283 0.35561 0.35767 0.36354 Eigenvalues --- 0.36646 0.36655 0.36656 0.36806 0.36830 Eigenvalues --- 0.62912 0.62959 RFO step: Lambda=-3.41564273D-04 EMin= 1.89933661D-03 Quartic linear search produced a step of -0.00979. Iteration 1 RMS(Cart)= 0.05560011 RMS(Int)= 0.00094059 Iteration 2 RMS(Cart)= 0.00129967 RMS(Int)= 0.00005291 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00005291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48750 0.00021 0.00000 0.00029 0.00030 2.48780 R2 2.03114 -0.00005 0.00000 -0.00013 -0.00013 2.03101 R3 2.02844 0.00004 0.00000 0.00009 0.00009 2.02854 R4 2.03143 0.00002 -0.00002 0.00012 0.00010 2.03153 R5 2.85530 -0.00041 0.00003 -0.00146 -0.00142 2.85387 R6 2.04721 -0.00030 -0.00001 -0.00075 -0.00076 2.04645 R7 2.05084 -0.00017 -0.00001 -0.00047 -0.00049 2.05036 R8 2.97950 0.00026 0.00029 -0.00042 -0.00013 2.97937 R9 2.05084 -0.00017 -0.00001 -0.00048 -0.00049 2.05035 R10 2.04721 -0.00030 -0.00001 -0.00075 -0.00076 2.04645 R11 2.85529 -0.00041 0.00003 -0.00145 -0.00142 2.85387 R12 2.48750 0.00021 0.00000 0.00029 0.00030 2.48780 R13 2.03144 0.00002 -0.00002 0.00012 0.00010 2.03154 R14 2.02845 0.00004 0.00000 0.00009 0.00009 2.02854 R15 2.03114 -0.00005 0.00000 -0.00013 -0.00013 2.03101 A1 2.12750 0.00001 0.00000 0.00014 0.00014 2.12764 A2 2.12554 0.00004 0.00000 0.00012 0.00012 2.12566 A3 2.03014 -0.00005 0.00000 -0.00027 -0.00028 2.02986 A4 2.09127 0.00009 0.00000 0.00099 0.00082 2.09208 A5 2.17246 0.00003 0.00002 -0.00026 -0.00042 2.17204 A6 2.01921 -0.00011 -0.00002 -0.00001 -0.00021 2.01900 A7 1.90449 0.00013 -0.00018 0.00115 0.00099 1.90548 A8 1.89564 0.00029 -0.00018 0.00204 0.00187 1.89750 A9 1.99474 -0.00128 0.00042 -0.00677 -0.00634 1.98840 A10 1.87929 -0.00081 -0.00021 -0.00661 -0.00683 1.87246 A11 1.90167 0.00096 0.00007 0.00631 0.00638 1.90805 A12 1.88471 0.00070 0.00003 0.00371 0.00374 1.88845 A13 1.88470 0.00071 0.00003 0.00371 0.00373 1.88843 A14 1.90168 0.00096 0.00007 0.00632 0.00639 1.90806 A15 1.99473 -0.00128 0.00042 -0.00678 -0.00635 1.98837 A16 1.87926 -0.00081 -0.00021 -0.00659 -0.00680 1.87246 A17 1.89566 0.00029 -0.00018 0.00203 0.00186 1.89751 A18 1.90451 0.00013 -0.00018 0.00115 0.00099 1.90549 A19 2.17246 0.00003 0.00002 -0.00026 -0.00041 2.17205 A20 2.01921 -0.00011 -0.00002 -0.00001 -0.00021 2.01900 A21 2.09126 0.00009 0.00000 0.00099 0.00081 2.09208 A22 2.12554 0.00004 0.00000 0.00012 0.00012 2.12566 A23 2.12750 0.00001 0.00000 0.00014 0.00013 2.12763 A24 2.03014 -0.00005 0.00000 -0.00027 -0.00028 2.02986 D1 -3.12862 -0.00027 -0.00019 -0.01454 -0.01473 3.13983 D2 -0.01185 0.00046 0.00016 0.02184 0.02201 0.01016 D3 0.01885 -0.00019 -0.00023 -0.01143 -0.01166 0.00719 D4 3.13562 0.00054 0.00012 0.02495 0.02508 -3.12249 D5 0.10928 -0.00007 0.00015 -0.03234 -0.03218 0.07711 D6 2.15338 -0.00080 -0.00028 -0.03845 -0.03874 2.11464 D7 -2.02446 -0.00053 -0.00010 -0.03669 -0.03679 -2.06125 D8 -3.05620 0.00063 0.00048 0.00270 0.00318 -3.05302 D9 -1.01211 -0.00009 0.00005 -0.00342 -0.00338 -1.01549 D10 1.09324 0.00018 0.00023 -0.00166 -0.00143 1.09181 D11 2.06825 -0.00016 0.00060 -0.07359 -0.07299 1.99526 D12 -2.17847 -0.00022 0.00041 -0.07598 -0.07556 -2.25404 D13 -0.04317 -0.00021 0.00053 -0.07444 -0.07391 -0.11708 D14 -0.06703 -0.00017 0.00048 -0.07514 -0.07466 -0.14169 D15 1.96943 -0.00022 0.00029 -0.07753 -0.07723 1.89220 D16 -2.17845 -0.00022 0.00041 -0.07599 -0.07557 -2.25403 D17 -2.10353 -0.00011 0.00068 -0.07271 -0.07205 -2.17558 D18 -0.06707 -0.00017 0.00048 -0.07511 -0.07462 -0.14169 D19 2.06824 -0.00016 0.00060 -0.07356 -0.07296 1.99527 D20 -2.02322 -0.00053 -0.00011 -0.03721 -0.03731 -2.06053 D21 1.09437 0.00017 0.00023 -0.00211 -0.00189 1.09248 D22 2.15463 -0.00080 -0.00029 -0.03895 -0.03924 2.11539 D23 -1.01098 -0.00010 0.00004 -0.00385 -0.00382 -1.01479 D24 0.11054 -0.00007 0.00014 -0.03285 -0.03270 0.07784 D25 -3.05506 0.00063 0.00048 0.00225 0.00272 -3.05234 D26 3.13549 0.00054 0.00012 0.02500 0.02513 -3.12256 D27 -0.01194 0.00045 0.00016 0.02181 0.02197 0.01003 D28 0.01884 -0.00019 -0.00023 -0.01144 -0.01167 0.00717 D29 -3.12860 -0.00028 -0.00019 -0.01463 -0.01483 3.13976 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.161265 0.001800 NO RMS Displacement 0.055245 0.001200 NO Predicted change in Energy=-1.790789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294991 1.402652 2.831357 2 6 0 0.006736 0.415246 2.009726 3 1 0 0.926338 2.220959 2.536580 4 1 0 -0.081597 1.430445 3.836204 5 1 0 -0.627176 -0.387928 2.339539 6 6 0 0.521779 0.303553 0.594462 7 1 0 1.215200 1.113115 0.403342 8 1 0 1.075257 -0.624620 0.497571 9 6 0 -0.611590 0.317754 -0.501433 10 1 0 -0.499923 1.220592 -1.092736 11 1 0 -0.474604 -0.523438 -1.169550 12 6 0 -2.011231 0.279017 0.064448 13 6 0 -2.877892 -0.686719 -0.157801 14 1 0 -2.289253 1.117242 0.677474 15 1 0 -3.869366 -0.662407 0.252927 16 1 0 -2.635348 -1.538601 -0.766561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316487 0.000000 3 H 1.074765 2.093763 0.000000 4 H 1.073457 2.091520 1.824792 0.000000 5 H 2.073271 1.075039 3.042782 2.417467 0.000000 6 C 2.502628 1.510204 2.758974 3.484657 2.200803 7 H 2.612637 2.127881 2.421047 3.683330 3.065344 8 H 3.188291 2.123598 3.503863 4.087551 2.519354 9 C 3.620273 2.588001 3.900889 4.509331 2.927345 10 H 4.007934 3.245081 4.025778 4.951109 3.792629 11 H 4.506590 3.349718 4.819726 5.387920 3.515017 12 C 3.773195 2.806218 4.302545 4.390378 2.745262 13 C 4.834016 3.772741 5.494219 5.315423 3.375159 14 H 3.376238 2.745771 3.874854 3.866447 2.791146 15 H 5.315509 4.389971 6.043810 5.618460 3.865369 16 H 5.493893 4.301847 6.142527 6.043370 3.873584 6 7 8 9 10 6 C 0.000000 7 H 1.082935 0.000000 8 H 1.085002 1.745905 0.000000 9 C 1.576614 2.188236 2.175208 0.000000 10 H 2.175194 2.278474 2.900874 1.085000 0.000000 11 H 2.188249 2.829793 2.278508 1.082935 1.745904 12 C 2.587983 3.349690 3.245083 1.510204 2.123603 13 C 3.619986 4.506404 4.007587 2.502633 3.188522 14 H 2.927607 3.515160 3.792937 2.200808 2.519131 15 H 4.509088 5.387755 4.950815 3.484663 4.087742 16 H 3.900431 4.819438 4.025168 2.758974 3.504222 11 12 13 14 15 11 H 0.000000 12 C 2.127887 0.000000 13 C 2.612678 1.316488 0.000000 14 H 3.065335 1.075044 2.073272 0.000000 15 H 3.683362 2.091523 1.073457 2.417467 0.000000 16 H 2.421109 2.093760 1.074765 3.042782 1.824794 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 2.407339 -0.753740 0.217313 2 6 0 1.336788 -0.337328 -0.425850 3 1 0 2.932710 -0.124820 0.912700 4 1 0 2.808473 -1.738423 0.069660 5 1 0 0.837539 -0.993616 -1.115594 6 6 0 0.736023 1.040777 -0.282242 7 1 0 1.367357 1.638532 0.363401 8 1 0 0.725730 1.519340 -1.255948 9 6 0 -0.736124 1.040924 0.282113 10 1 0 -0.725777 1.519790 1.255665 11 1 0 -1.367426 1.638520 -0.363708 12 6 0 -1.336963 -0.337104 0.426157 13 6 0 -2.407086 -0.753927 -0.217453 14 1 0 -0.838126 -0.992989 1.116589 15 1 0 -2.808263 -1.738550 -0.069516 16 1 0 -2.932076 -0.125394 -0.913478 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6895635 2.0256395 1.7129866 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 218.2984016343 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= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000048 -0.002295 0.000008 Ang= -0.26 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=4722865. 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) = -231.685211220 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000186368 -0.000222898 0.000197303 2 6 0.001236337 0.000233903 0.000517781 3 1 -0.000146827 0.000057071 -0.000049082 4 1 -0.000172043 0.000130597 -0.000043137 5 1 -0.000110645 0.000113407 -0.000107637 6 6 -0.001345728 -0.000231173 -0.000893867 7 1 0.000350124 -0.000288394 -0.000344260 8 1 -0.000014332 -0.000277965 0.000723951 9 6 0.000947468 0.000249706 0.001305215 10 1 -0.000713392 0.000304799 0.000025473 11 1 0.000343111 0.000260529 -0.000369537 12 6 -0.000570197 -0.000259516 -0.001207477 13 6 -0.000196885 0.000226619 -0.000194096 14 1 0.000109524 -0.000116471 0.000114632 15 1 0.000044449 -0.000125506 0.000175413 16 1 0.000052669 -0.000054707 0.000149325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345728 RMS 0.000486445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529607 RMS 0.000369340 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-04 DEPred=-1.79D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.4853D-01 7.4099D-01 Trust test= 1.42D+00 RLast= 2.47D-01 DXMaxT set to 7.41D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00027 0.00649 0.00694 0.01717 0.02378 Eigenvalues --- 0.03199 0.03199 0.03216 0.03502 0.03933 Eigenvalues --- 0.03975 0.05184 0.05368 0.09527 0.10270 Eigenvalues --- 0.12957 0.13239 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21950 0.21998 Eigenvalues --- 0.22000 0.28779 0.31282 0.31469 0.35176 Eigenvalues --- 0.35185 0.35561 0.35654 0.36315 0.36354 Eigenvalues --- 0.36654 0.36655 0.36806 0.36808 0.45715 Eigenvalues --- 0.62912 0.62962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.70818077D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94638 -0.94638 Iteration 1 RMS(Cart)= 0.17488485 RMS(Int)= 0.29108945 Iteration 2 RMS(Cart)= 0.12402892 RMS(Int)= 0.21778968 Iteration 3 RMS(Cart)= 0.13083896 RMS(Int)= 0.14506964 Iteration 4 RMS(Cart)= 0.13427463 RMS(Int)= 0.07238907 Iteration 5 RMS(Cart)= 0.13396322 RMS(Int)= 0.00483125 Iteration 6 RMS(Cart)= 0.00658227 RMS(Int)= 0.00125678 Iteration 7 RMS(Cart)= 0.00001915 RMS(Int)= 0.00125675 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 0.00001 0.00028 0.00173 0.00201 2.48981 R2 2.03101 -0.00003 -0.00013 -0.00089 -0.00102 2.02999 R3 2.02854 0.00002 0.00009 0.00053 0.00062 2.02916 R4 2.03153 -0.00005 0.00009 0.00002 0.00011 2.03164 R5 2.85387 0.00017 -0.00135 -0.00927 -0.01062 2.84326 R6 2.04645 0.00007 -0.00072 -0.00395 -0.00467 2.04178 R7 2.05036 0.00017 -0.00046 -0.00288 -0.00334 2.04701 R8 2.97937 -0.00001 -0.00012 -0.00568 -0.00580 2.97357 R9 2.05035 0.00017 -0.00046 -0.00289 -0.00335 2.04700 R10 2.04645 0.00007 -0.00072 -0.00398 -0.00470 2.04176 R11 2.85387 0.00017 -0.00135 -0.00927 -0.01061 2.84326 R12 2.48780 0.00001 0.00028 0.00173 0.00202 2.48982 R13 2.03154 -0.00005 0.00009 0.00003 0.00012 2.03166 R14 2.02854 0.00002 0.00009 0.00053 0.00062 2.02916 R15 2.03101 -0.00003 -0.00012 -0.00089 -0.00101 2.03000 A1 2.12764 -0.00002 0.00013 0.00182 0.00194 2.12958 A2 2.12566 0.00004 0.00011 0.00001 0.00012 2.12577 A3 2.02986 -0.00001 -0.00026 -0.00188 -0.00216 2.02770 A4 2.09208 -0.00009 0.00077 0.00539 0.00191 2.09400 A5 2.17204 0.00026 -0.00040 -0.00805 -0.01261 2.15943 A6 2.01900 -0.00017 -0.00020 0.00135 -0.00302 2.01598 A7 1.90548 -0.00041 0.00094 0.01010 0.01133 1.91681 A8 1.89750 -0.00077 0.00177 0.01690 0.01879 1.91629 A9 1.98840 0.00153 -0.00600 -0.04830 -0.05405 1.93435 A10 1.87246 0.00012 -0.00646 -0.01096 -0.01775 1.85471 A11 1.90805 -0.00055 0.00604 0.02105 0.02705 1.93510 A12 1.88845 0.00002 0.00354 0.01287 0.01643 1.90488 A13 1.88843 0.00002 0.00353 0.01291 0.01647 1.90490 A14 1.90806 -0.00055 0.00604 0.02104 0.02705 1.93511 A15 1.98837 0.00153 -0.00601 -0.04838 -0.05415 1.93423 A16 1.87246 0.00012 -0.00643 -0.01078 -0.01755 1.85492 A17 1.89751 -0.00077 0.00176 0.01685 0.01873 1.91624 A18 1.90549 -0.00041 0.00093 0.01004 0.01126 1.91676 A19 2.17205 0.00026 -0.00039 -0.00799 -0.01256 2.15949 A20 2.01900 -0.00017 -0.00020 0.00132 -0.00306 2.01594 A21 2.09208 -0.00009 0.00077 0.00536 0.00187 2.09395 A22 2.12566 0.00004 0.00012 0.00002 0.00012 2.12579 A23 2.12763 -0.00002 0.00013 0.00181 0.00192 2.12955 A24 2.02986 -0.00001 -0.00026 -0.00188 -0.00215 2.02771 D1 3.13983 0.00022 -0.01394 -0.02935 -0.04332 3.09651 D2 0.01016 0.00006 0.02083 0.10965 0.13050 0.14065 D3 0.00719 -0.00010 -0.01103 -0.02285 -0.03391 -0.02672 D4 -3.12249 -0.00027 0.02373 0.11615 0.13991 -2.98258 D5 0.07711 0.00028 -0.03045 -0.19791 -0.22811 -0.15100 D6 2.11464 -0.00024 -0.03666 -0.19594 -0.23230 1.88234 D7 -2.06125 0.00023 -0.03482 -0.19916 -0.23383 -2.29508 D8 -3.05302 0.00012 0.00301 -0.06419 -0.06139 -3.11441 D9 -1.01549 -0.00040 -0.00320 -0.06222 -0.06558 -1.08107 D10 1.09181 0.00007 -0.00135 -0.06544 -0.06712 1.02469 D11 1.99526 -0.00025 -0.06908 -0.93106 -1.00031 0.99495 D12 -2.25404 -0.00040 -0.07151 -0.92530 -0.99671 3.03244 D13 -0.11708 -0.00028 -0.06994 -0.93027 -1.00036 -1.11744 D14 -0.14169 -0.00037 -0.07065 -0.92623 -0.99681 -1.13850 D15 1.89220 -0.00052 -0.07309 -0.92047 -0.99321 0.89899 D16 -2.25403 -0.00040 -0.07152 -0.92544 -0.99686 3.03229 D17 -2.17558 -0.00022 -0.06818 -0.93176 -1.00014 3.10747 D18 -0.14169 -0.00037 -0.07062 -0.92600 -0.99655 -1.13823 D19 1.99527 -0.00025 -0.06905 -0.93097 -1.00020 0.99507 D20 -2.06053 0.00023 -0.03531 -0.20097 -0.23614 -2.29666 D21 1.09248 0.00007 -0.00179 -0.06705 -0.06916 1.02331 D22 2.11539 -0.00025 -0.03713 -0.19771 -0.23455 1.88084 D23 -1.01479 -0.00041 -0.00361 -0.06379 -0.06757 -1.08236 D24 0.07784 0.00028 -0.03095 -0.19983 -0.23053 -0.15269 D25 -3.05234 0.00012 0.00258 -0.06591 -0.06355 -3.11589 D26 -3.12256 -0.00027 0.02378 0.11635 0.14016 -2.98240 D27 0.01003 0.00006 0.02079 0.10954 0.13036 0.14039 D28 0.00717 -0.00010 -0.01104 -0.02286 -0.03393 -0.02676 D29 3.13976 0.00022 -0.01403 -0.02967 -0.04373 3.09604 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 1.833051 0.001800 NO RMS Displacement 0.672429 0.001200 NO Predicted change in Energy=-1.295947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789332 1.649464 2.764618 2 6 0 -0.044574 0.884280 2.090050 3 1 0 1.745490 1.937252 2.368509 4 1 0 0.557604 2.007481 3.750084 5 1 0 -0.975629 0.582081 2.534619 6 6 0 0.309715 0.198110 0.798760 7 1 0 1.269952 0.548763 0.448919 8 1 0 0.418278 -0.866488 0.966807 9 6 0 -0.804181 0.438232 -0.286425 10 1 0 -0.937016 1.503733 -0.429385 11 1 0 -0.501177 0.039645 -1.243865 12 6 0 -2.106450 -0.185293 0.136774 13 6 0 -2.838153 -0.953057 -0.644954 14 1 0 -2.506149 0.166384 1.070810 15 1 0 -3.827318 -1.264697 -0.366660 16 1 0 -2.487406 -1.289026 -1.603113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317553 0.000000 3 H 1.074227 2.095380 0.000000 4 H 1.073786 2.092823 1.823391 0.000000 5 H 2.075402 1.075096 3.044433 2.420728 0.000000 6 C 2.490193 1.504586 2.747758 3.470675 2.193798 7 H 2.608640 2.129287 2.416374 3.678721 3.064945 8 H 3.114453 2.130984 3.404000 4.003216 2.549384 9 C 3.649004 2.534482 3.974489 4.539869 2.829907 10 H 3.633616 2.743670 3.900255 4.467170 3.104231 11 H 4.508311 3.469421 4.658076 5.471099 3.846593 12 C 4.319427 3.034899 4.931864 4.996144 2.759942 13 C 5.617557 4.319739 6.200373 6.293831 3.991908 14 H 3.991078 2.759271 4.785021 4.467071 2.158247 15 H 6.293702 4.996267 6.984971 6.847063 4.467677 16 H 6.200711 4.932560 6.640788 6.985397 4.786161 6 7 8 9 10 6 C 0.000000 7 H 1.080463 0.000000 8 H 1.083233 1.731038 0.000000 9 C 1.573547 2.203401 2.183413 0.000000 10 H 2.183421 2.560096 3.066614 1.083224 0.000000 11 H 2.203401 2.502322 2.559989 1.080451 1.731152 12 C 2.534379 3.469346 2.743580 1.504587 2.130943 13 C 3.649462 4.508719 3.634503 2.490235 3.113938 14 H 2.829153 3.846024 3.103210 2.193783 2.549758 15 H 4.540160 5.471377 4.467862 3.470700 4.002747 16 H 3.975482 4.658975 3.902054 2.747787 3.403065 11 12 13 14 15 11 H 0.000000 12 C 2.129239 0.000000 13 C 2.608755 1.317554 0.000000 14 H 3.064914 1.075110 2.075385 0.000000 15 H 3.678859 2.092832 1.073785 2.420703 0.000000 16 H 2.416512 2.095367 1.074229 3.044411 1.823396 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 2.805302 -0.366267 0.137837 2 6 0 1.513489 -0.440409 -0.110496 3 1 0 3.310819 0.575077 0.248686 4 1 0 3.416156 -1.245108 0.224511 5 1 0 1.048688 -1.398773 -0.256541 6 6 0 0.655486 0.752071 -0.435461 7 1 0 1.218878 1.661329 -0.283014 8 1 0 0.385346 0.734741 -1.484326 9 6 0 -0.655350 0.752123 0.435034 10 1 0 -0.385236 0.734534 1.483893 11 1 0 -1.218688 1.661397 0.282572 12 6 0 -1.513400 -0.440261 0.109839 13 6 0 -2.805533 -0.366307 -0.136886 14 1 0 -1.048175 -1.398641 0.254527 15 1 0 -3.416228 -1.245254 -0.223595 16 1 0 -3.311525 0.574997 -0.245916 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9684270 1.6015804 1.4814632 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 215.8842399611 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\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000026 -0.011558 0.000011 Ang= 1.32 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=4722697. 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) = -231.686685227 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.003598815 0.002278421 0.000650096 2 6 0.011915842 -0.011580330 0.010660584 3 1 0.000600725 -0.001229834 0.000110246 4 1 -0.001519549 0.003100320 -0.001561018 5 1 -0.000124764 0.003875857 0.000542331 6 6 -0.008987349 0.007612547 -0.012894102 7 1 0.000993157 0.003666811 -0.002822189 8 1 -0.003821206 -0.002171006 0.000703736 9 6 0.012891785 -0.007788417 0.008863971 10 1 -0.000481389 0.002336290 0.003746476 11 1 0.002657619 -0.003787399 -0.000960990 12 6 -0.010670475 0.011555972 -0.011949368 13 6 -0.000605261 -0.002096256 0.003679915 14 1 -0.000671348 -0.003857554 0.000281609 15 1 0.001500750 -0.003106042 0.001580156 16 1 -0.000079724 0.001190620 -0.000631453 ------------------------------------------------------------------- Cartesian Forces: Max 0.012894102 RMS 0.005727623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013590138 RMS 0.003743336 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.47D-03 DEPred=-1.30D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.07D+00 DXNew= 1.2462D+00 9.1990D+00 Trust test= 1.14D+00 RLast= 3.07D+00 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00649 0.00695 0.01769 0.02589 Eigenvalues --- 0.03199 0.03199 0.03262 0.03905 0.04180 Eigenvalues --- 0.04410 0.05172 0.05363 0.09123 0.10156 Eigenvalues --- 0.12665 0.12976 0.15845 0.15994 0.16000 Eigenvalues --- 0.16000 0.16002 0.16250 0.21883 0.22040 Eigenvalues --- 0.22072 0.30039 0.31469 0.31830 0.35176 Eigenvalues --- 0.35189 0.35561 0.35773 0.36354 0.36358 Eigenvalues --- 0.36655 0.36656 0.36806 0.36812 0.53575 Eigenvalues --- 0.62912 0.63038 RFO step: Lambda=-1.93694099D-03 EMin= 4.32338148D-04 Quartic linear search produced a step of -0.24742. Iteration 1 RMS(Cart)= 0.08656534 RMS(Int)= 0.00234665 Iteration 2 RMS(Cart)= 0.00408817 RMS(Int)= 0.00009647 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00009638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48981 -0.00086 -0.00050 -0.00006 -0.00056 2.48926 R2 2.02999 0.00016 0.00025 0.00007 0.00032 2.03032 R3 2.02916 -0.00007 -0.00015 0.00000 -0.00016 2.02900 R4 2.03164 -0.00076 -0.00003 -0.00067 -0.00070 2.03094 R5 2.84326 0.00559 0.00263 0.00477 0.00739 2.85065 R6 2.04178 0.00299 0.00116 0.00222 0.00338 2.04516 R7 2.04701 0.00186 0.00083 0.00072 0.00154 2.04856 R8 2.97357 -0.00724 0.00143 -0.01327 -0.01184 2.96174 R9 2.04700 0.00186 0.00083 0.00071 0.00154 2.04854 R10 2.04176 0.00299 0.00116 0.00223 0.00339 2.04515 R11 2.84326 0.00560 0.00263 0.00478 0.00741 2.85067 R12 2.48982 -0.00086 -0.00050 -0.00006 -0.00056 2.48926 R13 2.03166 -0.00077 -0.00003 -0.00067 -0.00070 2.03096 R14 2.02916 -0.00007 -0.00015 0.00000 -0.00016 2.02900 R15 2.03000 0.00016 0.00025 0.00007 0.00032 2.03032 A1 2.12958 -0.00063 -0.00048 -0.00127 -0.00176 2.12781 A2 2.12577 0.00042 -0.00003 0.00112 0.00108 2.12685 A3 2.02770 0.00024 0.00053 0.00029 0.00081 2.02851 A4 2.09400 -0.00422 -0.00047 -0.00796 -0.00835 2.08565 A5 2.15943 0.00341 0.00312 0.00490 0.00813 2.16756 A6 2.01598 0.00154 0.00075 0.00876 0.00964 2.02562 A7 1.91681 -0.00389 -0.00280 -0.00383 -0.00664 1.91017 A8 1.91629 -0.00371 -0.00465 0.00827 0.00363 1.91993 A9 1.93435 0.01357 0.01337 0.00202 0.01536 1.94971 A10 1.85471 0.00414 0.00439 0.00480 0.00922 1.86393 A11 1.93510 -0.00624 -0.00669 -0.00480 -0.01148 1.92361 A12 1.90488 -0.00440 -0.00407 -0.00625 -0.01038 1.89450 A13 1.90490 -0.00441 -0.00408 -0.00627 -0.01042 1.89449 A14 1.93511 -0.00624 -0.00669 -0.00479 -0.01147 1.92364 A15 1.93423 0.01359 0.01340 0.00205 0.01541 1.94964 A16 1.85492 0.00413 0.00434 0.00476 0.00913 1.86404 A17 1.91624 -0.00371 -0.00463 0.00826 0.00364 1.91988 A18 1.91676 -0.00389 -0.00279 -0.00379 -0.00659 1.91016 A19 2.15949 0.00340 0.00311 0.00489 0.00811 2.16761 A20 2.01594 0.00155 0.00076 0.00877 0.00966 2.02560 A21 2.09395 -0.00421 -0.00046 -0.00796 -0.00833 2.08561 A22 2.12579 0.00042 -0.00003 0.00112 0.00107 2.12686 A23 2.12955 -0.00063 -0.00047 -0.00127 -0.00176 2.12779 A24 2.02771 0.00024 0.00053 0.00029 0.00080 2.02851 D1 3.09651 0.00140 0.01072 0.00502 0.01554 3.11205 D2 0.14065 -0.00363 -0.03229 -0.03385 -0.06594 0.07471 D3 -0.02672 -0.00075 0.00839 -0.00421 0.00398 -0.02274 D4 -2.98258 -0.00578 -0.03462 -0.04308 -0.07750 -3.06008 D5 -0.15100 0.00204 0.05644 0.00678 0.06334 -0.08766 D6 1.88234 0.00263 0.05748 0.01519 0.07275 1.95509 D7 -2.29508 0.00344 0.05786 0.01411 0.07215 -2.22293 D8 -3.11441 -0.00222 0.01519 -0.02889 -0.01384 -3.12825 D9 -1.08107 -0.00162 0.01623 -0.02048 -0.00443 -1.08550 D10 1.02469 -0.00082 0.01661 -0.02156 -0.00504 1.01966 D11 0.99495 0.00000 0.24750 -0.10731 0.14020 1.13515 D12 3.03244 -0.00125 0.24661 -0.10807 0.13855 -3.11220 D13 -1.11744 -0.00112 0.24751 -0.11479 0.13277 -0.98467 D14 -1.13850 -0.00011 0.24663 -0.10051 0.14610 -0.99240 D15 0.89899 -0.00136 0.24574 -0.10127 0.14445 1.04343 D16 3.03229 -0.00124 0.24664 -0.10799 0.13866 -3.11223 D17 3.10747 0.00112 0.24746 -0.09981 0.14762 -3.02810 D18 -1.13823 -0.00013 0.24657 -0.10058 0.14597 -0.99226 D19 0.99507 0.00000 0.24747 -0.10729 0.14019 1.13526 D20 -2.29666 0.00344 0.05842 0.01395 0.07255 -2.22411 D21 1.02331 -0.00082 0.01711 -0.02174 -0.00471 1.01860 D22 1.88084 0.00263 0.05803 0.01505 0.07317 1.95401 D23 -1.08236 -0.00163 0.01672 -0.02064 -0.00410 -1.08647 D24 -0.15269 0.00205 0.05704 0.00668 0.06384 -0.08884 D25 -3.11589 -0.00221 0.01572 -0.02902 -0.01343 -3.12932 D26 -2.98240 -0.00579 -0.03468 -0.04311 -0.07759 -3.06000 D27 0.14039 -0.00361 -0.03225 -0.03380 -0.06586 0.07453 D28 -0.02676 -0.00075 0.00840 -0.00423 0.00397 -0.02279 D29 3.09604 0.00143 0.01082 0.00509 0.01571 3.11174 Item Value Threshold Converged? Maximum Force 0.013590 0.000450 NO RMS Force 0.003743 0.000300 NO Maximum Displacement 0.257323 0.001800 NO RMS Displacement 0.088460 0.001200 NO Predicted change in Energy=-1.678132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726106 1.625842 2.778061 2 6 0 -0.039669 0.800284 2.094530 3 1 0 1.662909 1.982964 2.391804 4 1 0 0.451912 1.975049 3.755665 5 1 0 -0.956281 0.445911 2.529591 6 6 0 0.338798 0.197983 0.764281 7 1 0 1.279643 0.618065 0.433208 8 1 0 0.492770 -0.869755 0.871008 9 6 0 -0.770832 0.436068 -0.316653 10 1 0 -0.843810 1.500736 -0.507172 11 1 0 -0.488480 -0.030395 -1.251504 12 6 0 -2.108149 -0.101227 0.128876 13 6 0 -2.848418 -0.926808 -0.582174 14 1 0 -2.497121 0.301937 1.046057 15 1 0 -3.827927 -1.228432 -0.262143 16 1 0 -2.509132 -1.331357 -1.517888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317259 0.000000 3 H 1.074397 2.094248 0.000000 4 H 1.073703 2.093106 1.823922 0.000000 5 H 2.069880 1.074727 3.040012 2.413406 0.000000 6 C 2.498820 1.508498 2.754680 3.481255 2.203411 7 H 2.611581 2.129268 2.417839 3.683106 3.069824 8 H 3.149493 2.137646 3.438030 4.051645 2.565468 9 C 3.637807 2.545792 3.956226 4.521873 2.852296 10 H 3.643219 2.811784 3.862673 4.480585 3.216712 11 H 4.522802 3.476694 4.685700 5.475206 3.839581 12 C 4.246640 2.992512 4.866783 4.900860 2.718380 13 C 5.530319 4.246960 6.137051 6.174933 3.891994 14 H 3.891241 2.717852 4.684308 4.340285 2.143779 15 H 6.174864 4.901071 6.892444 6.687458 4.340916 16 H 6.137343 4.867413 6.608808 6.892784 4.685308 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 H 1.084049 1.739094 0.000000 9 C 1.567284 2.190859 2.170807 0.000000 10 H 2.170787 2.484447 3.050419 1.084040 0.000000 11 H 2.190874 2.526858 2.484438 1.082246 1.739153 12 C 2.545744 3.476656 2.811792 1.508508 2.137614 13 C 3.638192 4.523110 3.643972 2.498858 3.149135 14 H 2.851779 3.839202 3.216047 2.203416 2.565751 15 H 4.522146 5.475431 4.481195 3.481287 4.051340 16 H 3.957004 4.686346 3.864107 2.754713 3.437383 11 12 13 14 15 11 H 0.000000 12 C 2.129270 0.000000 13 C 2.611679 1.317261 0.000000 14 H 3.069833 1.074738 2.069870 0.000000 15 H 3.683210 2.093114 1.073702 2.413392 0.000000 16 H 2.417954 2.094240 1.074400 3.040002 1.823926 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 2.760818 -0.418026 0.153321 2 6 0 1.485817 -0.436781 -0.177120 3 1 0 3.287281 0.500950 0.334018 4 1 0 3.334227 -1.320490 0.251283 5 1 0 1.004388 -1.376888 -0.375772 6 6 0 0.656767 0.798308 -0.427716 7 1 0 1.246347 1.678759 -0.207553 8 1 0 0.385862 0.856745 -1.475742 9 6 0 -0.656650 0.798283 0.427454 10 1 0 -0.385722 0.856426 1.475480 11 1 0 -1.246203 1.678779 0.207426 12 6 0 -1.485717 -0.436753 0.176599 13 6 0 -2.761031 -0.418008 -0.152639 14 1 0 -1.003952 -1.376936 0.374135 15 1 0 -3.334361 -1.320507 -0.250742 16 1 0 -3.287890 0.501019 -0.331922 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1348611 1.6475649 1.5085790 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 216.1318070129 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000417 0.000000 Ang= -0.05 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=4722777. 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) = -231.688866030 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005762 0.001354304 -0.000642840 2 6 0.008050129 -0.005726655 0.006189279 3 1 0.000356557 -0.000387844 0.000066005 4 1 -0.000804772 0.001180258 -0.000807291 5 1 0.000489739 0.001542521 0.000324831 6 6 -0.006287543 0.003247381 -0.007112539 7 1 0.000192505 0.001937272 -0.002126934 8 1 -0.002556795 -0.001663532 0.001563523 9 6 0.007186108 -0.003297558 0.006188814 10 1 -0.001406541 0.001818890 0.002535244 11 1 0.002048913 -0.002014451 -0.000195873 12 6 -0.006267803 0.005670537 -0.008034163 13 6 0.000664484 -0.001289763 0.002016433 14 1 -0.000390977 -0.001553860 -0.000425439 15 1 0.000792006 -0.001181613 0.000821312 16 1 -0.000060249 0.000364112 -0.000360362 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050129 RMS 0.003345711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011592597 RMS 0.002743249 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.18D-03 DEPred=-1.68D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 2.0958D+00 1.4498D+00 Trust test= 1.30D+00 RLast= 4.83D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00642 0.00649 0.01723 0.02329 Eigenvalues --- 0.03185 0.03199 0.03199 0.03397 0.04125 Eigenvalues --- 0.04308 0.05234 0.05388 0.09209 0.09799 Eigenvalues --- 0.12740 0.13166 0.15465 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21926 0.22013 Eigenvalues --- 0.22606 0.23669 0.31469 0.31880 0.35152 Eigenvalues --- 0.35176 0.35365 0.35561 0.36175 0.36354 Eigenvalues --- 0.36652 0.36655 0.36797 0.36806 0.37846 Eigenvalues --- 0.62912 0.62936 RFO step: Lambda=-3.80699734D-03 EMin= 7.84583273D-04 Quartic linear search produced a step of 0.63867. Iteration 1 RMS(Cart)= 0.11435267 RMS(Int)= 0.00400259 Iteration 2 RMS(Cart)= 0.00808905 RMS(Int)= 0.00068466 Iteration 3 RMS(Cart)= 0.00003258 RMS(Int)= 0.00068438 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48926 -0.00080 -0.00035 -0.00142 -0.00177 2.48749 R2 2.03032 0.00016 0.00021 0.00063 0.00084 2.03116 R3 2.02900 -0.00015 -0.00010 -0.00072 -0.00083 2.02818 R4 2.03094 -0.00079 -0.00045 -0.00286 -0.00331 2.02763 R5 2.85065 0.00218 0.00472 0.00480 0.00952 2.86017 R6 2.04516 0.00157 0.00216 0.00497 0.00713 2.05229 R7 2.04856 0.00143 0.00099 0.00384 0.00483 2.05338 R8 2.96174 -0.00380 -0.00756 -0.03474 -0.04230 2.91944 R9 2.04854 0.00144 0.00098 0.00385 0.00484 2.05338 R10 2.04515 0.00157 0.00217 0.00498 0.00715 2.05230 R11 2.85067 0.00218 0.00473 0.00480 0.00953 2.86020 R12 2.48926 -0.00080 -0.00035 -0.00142 -0.00177 2.48749 R13 2.03096 -0.00080 -0.00045 -0.00288 -0.00333 2.02763 R14 2.02900 -0.00015 -0.00010 -0.00072 -0.00083 2.02818 R15 2.03032 0.00016 0.00021 0.00063 0.00084 2.03116 A1 2.12781 -0.00008 -0.00113 0.00042 -0.00072 2.12709 A2 2.12685 -0.00004 0.00069 -0.00120 -0.00053 2.12632 A3 2.02851 0.00013 0.00051 0.00077 0.00127 2.02977 A4 2.08565 -0.00149 -0.00533 -0.01268 -0.01981 2.06584 A5 2.16756 0.00067 0.00519 -0.00242 0.00098 2.16854 A6 2.02562 0.00101 0.00615 0.01879 0.02316 2.04878 A7 1.91017 -0.00317 -0.00424 -0.01916 -0.02287 1.88730 A8 1.91993 -0.00368 0.00232 0.01753 0.01960 1.93952 A9 1.94971 0.01158 0.00981 0.02968 0.03935 1.98906 A10 1.86393 0.00303 0.00589 0.01545 0.02108 1.88501 A11 1.92361 -0.00564 -0.00734 -0.04068 -0.04790 1.87571 A12 1.89450 -0.00254 -0.00663 -0.00324 -0.01078 1.88372 A13 1.89449 -0.00254 -0.00665 -0.00327 -0.01084 1.88365 A14 1.92364 -0.00565 -0.00733 -0.04067 -0.04789 1.87575 A15 1.94964 0.01159 0.00984 0.02976 0.03947 1.98911 A16 1.86404 0.00302 0.00583 0.01536 0.02093 1.88497 A17 1.91988 -0.00368 0.00232 0.01754 0.01961 1.93949 A18 1.91016 -0.00317 -0.00421 -0.01915 -0.02281 1.88735 A19 2.16761 0.00066 0.00518 -0.00245 0.00094 2.16854 A20 2.02560 0.00102 0.00617 0.01880 0.02318 2.04878 A21 2.08561 -0.00148 -0.00532 -0.01266 -0.01979 2.06583 A22 2.12686 -0.00004 0.00069 -0.00121 -0.00054 2.12632 A23 2.12779 -0.00007 -0.00112 0.00044 -0.00070 2.12710 A24 2.02851 0.00012 0.00051 0.00076 0.00126 2.02977 D1 3.11205 0.00074 0.00992 -0.00111 0.00803 3.12008 D2 0.07471 -0.00159 -0.04211 -0.04622 -0.08755 -0.01284 D3 -0.02274 -0.00024 0.00254 0.00030 0.00206 -0.02069 D4 -3.06008 -0.00257 -0.04950 -0.04481 -0.09352 3.12958 D5 -0.08766 0.00139 0.04046 0.07466 0.11569 0.02804 D6 1.95509 0.00106 0.04646 0.09232 0.13894 2.09403 D7 -2.22293 0.00299 0.04608 0.11966 0.16661 -2.05632 D8 -3.12825 -0.00073 -0.00884 0.03262 0.02329 -3.10496 D9 -1.08550 -0.00106 -0.00283 0.05028 0.04654 -1.03896 D10 1.01966 0.00087 -0.00322 0.07762 0.07421 1.09387 D11 1.13515 -0.00047 0.08954 -0.16813 -0.07882 1.05633 D12 -3.11220 -0.00147 0.08849 -0.17432 -0.08567 3.08532 D13 -0.98467 -0.00155 0.08480 -0.20682 -0.12217 -1.10684 D14 -0.99240 -0.00039 0.09331 -0.13555 -0.04217 -1.03458 D15 1.04343 -0.00139 0.09225 -0.14174 -0.04902 0.99441 D16 -3.11223 -0.00147 0.08856 -0.17424 -0.08552 3.08544 D17 -3.02810 0.00059 0.09428 -0.12949 -0.03553 -3.06363 D18 -0.99226 -0.00040 0.09323 -0.13567 -0.04238 -1.03464 D19 1.13526 -0.00048 0.08953 -0.16817 -0.07887 1.05639 D20 -2.22411 0.00299 0.04634 0.11971 0.16692 -2.05719 D21 1.01860 0.00087 -0.00301 0.07765 0.07444 1.09304 D22 1.95401 0.00106 0.04673 0.09236 0.13924 2.09325 D23 -1.08647 -0.00107 -0.00262 0.05029 0.04676 -1.03971 D24 -0.08884 0.00140 0.04077 0.07479 0.11613 0.02729 D25 -3.12932 -0.00073 -0.00857 0.03272 0.02365 -3.10567 D26 -3.06000 -0.00258 -0.04956 -0.04482 -0.09359 3.12960 D27 0.07453 -0.00158 -0.04206 -0.04603 -0.08730 -0.01277 D28 -0.02279 -0.00024 0.00254 0.00032 0.00207 -0.02071 D29 3.11174 0.00075 0.01003 -0.00089 0.00836 3.12010 Item Value Threshold Converged? Maximum Force 0.011593 0.000450 NO RMS Force 0.002743 0.000300 NO Maximum Displacement 0.295166 0.001800 NO RMS Displacement 0.111171 0.001200 NO Predicted change in Energy=-2.928289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794331 1.651443 2.745487 2 6 0 0.007070 0.771446 2.163653 3 1 0 1.704822 1.990049 2.285447 4 1 0 0.562754 2.070076 3.706226 5 1 0 -0.878165 0.457818 2.682573 6 6 0 0.272235 0.157970 0.805667 7 1 0 1.215683 0.549149 0.436433 8 1 0 0.360791 -0.922815 0.874704 9 6 0 -0.808484 0.480119 -0.250262 10 1 0 -0.841008 1.558791 -0.377174 11 1 0 -0.487105 0.041138 -1.190194 12 6 0 -2.177893 -0.071399 0.083483 13 6 0 -2.819170 -0.956221 -0.650384 14 1 0 -2.653317 0.293215 0.973599 15 1 0 -3.785864 -1.329450 -0.370918 16 1 0 -2.404362 -1.344465 -1.562792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 H 1.074842 2.093367 0.000000 4 H 1.073266 2.091591 1.824646 0.000000 5 H 2.055709 1.072977 3.029399 2.392381 0.000000 6 C 2.503187 1.513536 2.756550 3.486228 2.221734 7 H 2.593130 2.119777 2.394641 3.664844 3.072082 8 H 3.211634 2.158015 3.504482 4.125009 2.590280 9 C 3.593818 2.564564 3.876392 4.479068 2.933747 10 H 3.526178 2.791944 3.709014 4.348116 3.252010 11 H 4.441255 3.467831 4.547843 5.403121 3.914699 12 C 4.346098 3.132342 4.916675 5.022084 2.953749 13 C 5.602610 4.346409 6.145414 6.290940 4.107993 14 H 4.107389 2.953404 4.857320 4.579038 2.469585 15 H 6.290937 5.022367 6.944277 6.862241 4.579613 16 H 6.145598 4.917162 6.543189 6.944452 4.858047 6 7 8 9 10 6 C 0.000000 7 H 1.086025 0.000000 8 H 1.086603 1.757726 0.000000 9 C 1.544901 2.138590 2.144988 0.000000 10 H 2.144929 2.431319 3.028182 1.086600 0.000000 11 H 2.138623 2.409040 2.431447 1.086029 1.757703 12 C 2.564622 3.467854 2.792106 1.513552 2.158005 13 C 3.594202 4.441548 3.526920 2.503204 3.211394 14 H 2.933487 3.914487 3.251670 2.221751 2.590508 15 H 4.479390 5.403372 4.348755 3.486243 4.124822 16 H 3.876994 4.548341 3.710154 2.756568 3.504093 11 12 13 14 15 11 H 0.000000 12 C 2.119830 0.000000 13 C 2.593193 1.316323 0.000000 14 H 3.072136 1.072977 2.055704 0.000000 15 H 3.664906 2.091589 1.073265 2.392370 0.000000 16 H 2.394703 2.093372 1.074843 3.029399 1.824647 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 2.796106 -0.343270 0.169161 2 6 0 1.548287 -0.448616 -0.236493 3 1 0 3.251255 0.610958 0.362999 4 1 0 3.415703 -1.205844 0.323967 5 1 0 1.156986 -1.428287 -0.432473 6 6 0 0.622338 0.728009 -0.457769 7 1 0 1.177761 1.638463 -0.252759 8 1 0 0.279758 0.768424 -1.488163 9 6 0 -0.622219 0.727907 0.457543 10 1 0 -0.279560 0.768075 1.487916 11 1 0 -1.177629 1.638439 0.252823 12 6 0 -1.548198 -0.448683 0.236100 13 6 0 -2.796313 -0.343204 -0.168606 14 1 0 -1.156664 -1.428444 0.431164 15 1 0 -3.415919 -1.205744 -0.323559 16 1 0 -3.251697 0.611101 -0.361523 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6969134 1.5920092 1.4875751 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 215.4694945142 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= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000007 -0.001861 0.000002 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=4722809. 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) = -231.690552573 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.001071476 0.000926110 -0.001338315 2 6 0.000595244 -0.001001559 -0.000510891 3 1 -0.000249755 0.000520339 -0.000062779 4 1 0.000245253 -0.000407013 0.000302780 5 1 -0.002691277 -0.002059570 -0.001325835 6 6 0.003558944 0.000192454 0.002550817 7 1 0.000567023 -0.002424035 0.000445832 8 1 0.000009408 0.000981047 0.003059289 9 6 -0.002684515 -0.000224113 -0.003460657 10 1 -0.003094220 -0.000859527 0.000130581 11 1 -0.000381387 0.002412125 -0.000638282 12 6 0.000534896 0.000958046 -0.000655290 13 6 0.001268378 -0.001017869 -0.001079979 14 1 0.001496329 0.002105190 0.002565630 15 1 -0.000297698 0.000410739 -0.000250846 16 1 0.000051900 -0.000512364 0.000267948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558944 RMS 0.001517465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004988439 RMS 0.001704976 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.69D-03 DEPred=-2.93D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.4382D+00 1.4528D+00 Trust test= 5.76D-01 RLast= 4.84D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00646 0.00649 0.01680 0.02196 Eigenvalues --- 0.03199 0.03199 0.03273 0.03553 0.03959 Eigenvalues --- 0.04493 0.05260 0.05454 0.09444 0.10555 Eigenvalues --- 0.12938 0.13242 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16973 0.22000 0.22030 Eigenvalues --- 0.22634 0.26721 0.31469 0.32531 0.35122 Eigenvalues --- 0.35176 0.35205 0.35561 0.36001 0.36354 Eigenvalues --- 0.36654 0.36655 0.36806 0.36809 0.38250 Eigenvalues --- 0.62912 0.62991 RFO step: Lambda=-8.40826561D-04 EMin= 8.40763890D-04 Quartic linear search produced a step of -0.23428. Iteration 1 RMS(Cart)= 0.04091329 RMS(Int)= 0.00087608 Iteration 2 RMS(Cart)= 0.00105697 RMS(Int)= 0.00013140 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48749 0.00085 0.00041 0.00083 0.00125 2.48874 R2 2.03116 -0.00002 -0.00020 0.00006 -0.00013 2.03102 R3 2.02818 0.00006 0.00019 0.00004 0.00023 2.02841 R4 2.02763 0.00218 0.00077 0.00378 0.00456 2.03219 R5 2.86017 -0.00327 -0.00223 -0.00506 -0.00729 2.85288 R6 2.05229 -0.00053 -0.00167 0.00048 -0.00119 2.05110 R7 2.05338 -0.00078 -0.00113 -0.00094 -0.00207 2.05131 R8 2.91944 0.00499 0.00991 0.00358 0.01349 2.93293 R9 2.05338 -0.00078 -0.00113 -0.00093 -0.00207 2.05131 R10 2.05230 -0.00054 -0.00167 0.00048 -0.00120 2.05110 R11 2.86020 -0.00328 -0.00223 -0.00508 -0.00731 2.85288 R12 2.48749 0.00085 0.00042 0.00083 0.00125 2.48874 R13 2.02763 0.00218 0.00078 0.00378 0.00456 2.03219 R14 2.02818 0.00006 0.00019 0.00004 0.00023 2.02841 R15 2.03116 -0.00002 -0.00020 0.00006 -0.00014 2.03102 A1 2.12709 0.00031 0.00017 0.00093 0.00110 2.12820 A2 2.12632 -0.00018 0.00012 -0.00052 -0.00040 2.12592 A3 2.02977 -0.00013 -0.00030 -0.00041 -0.00071 2.02907 A4 2.06584 0.00302 0.00464 0.00784 0.01274 2.07858 A5 2.16854 -0.00019 -0.00023 0.00034 0.00037 2.16891 A6 2.04878 -0.00283 -0.00543 -0.00793 -0.01309 2.03569 A7 1.88730 0.00199 0.00536 0.01023 0.01564 1.90294 A8 1.93952 -0.00137 -0.00459 -0.01589 -0.02050 1.91903 A9 1.98906 -0.00440 -0.00922 -0.01125 -0.02054 1.96852 A10 1.88501 -0.00115 -0.00494 0.00207 -0.00289 1.88212 A11 1.87571 0.00188 0.01122 0.00991 0.02112 1.89683 A12 1.88372 0.00324 0.00253 0.00633 0.00865 1.89237 A13 1.88365 0.00325 0.00254 0.00637 0.00870 1.89234 A14 1.87575 0.00188 0.01122 0.00990 0.02110 1.89685 A15 1.98911 -0.00440 -0.00925 -0.01125 -0.02056 1.96855 A16 1.88497 -0.00115 -0.00490 0.00207 -0.00285 1.88212 A17 1.93949 -0.00137 -0.00459 -0.01588 -0.02049 1.91901 A18 1.88735 0.00198 0.00535 0.01019 0.01559 1.90294 A19 2.16854 -0.00019 -0.00022 0.00033 0.00038 2.16892 A20 2.04878 -0.00283 -0.00543 -0.00794 -0.01311 2.03568 A21 2.06583 0.00302 0.00464 0.00786 0.01275 2.07858 A22 2.12632 -0.00018 0.00013 -0.00052 -0.00039 2.12592 A23 2.12710 0.00031 0.00016 0.00094 0.00110 2.12820 A24 2.02977 -0.00013 -0.00030 -0.00041 -0.00071 2.02907 D1 3.12008 0.00059 -0.00188 0.01982 0.01815 3.13823 D2 -0.01284 0.00034 0.02051 -0.01597 0.00433 -0.00850 D3 -0.02069 0.00061 -0.00048 0.01616 0.01588 -0.00481 D4 3.12958 0.00035 0.02191 -0.01964 0.00207 3.13165 D5 0.02804 0.00108 -0.02710 0.05298 0.02576 0.05380 D6 2.09403 0.00011 -0.03255 0.05258 0.01978 2.11381 D7 -2.05632 0.00009 -0.03903 0.04043 0.00134 -2.05498 D8 -3.10496 0.00080 -0.00546 0.01744 0.01214 -3.09282 D9 -1.03896 -0.00017 -0.01090 0.01703 0.00616 -1.03281 D10 1.09387 -0.00019 -0.01739 0.00488 -0.01228 1.08159 D11 1.05633 -0.00025 0.01847 -0.09976 -0.08131 0.97501 D12 3.08532 0.00104 0.02007 -0.08898 -0.06887 3.01645 D13 -1.10684 0.00211 0.02862 -0.07627 -0.04761 -1.15445 D14 -1.03458 -0.00133 0.00988 -0.11253 -0.10266 -1.13724 D15 0.99441 -0.00004 0.01148 -0.10175 -0.09022 0.90420 D16 3.08544 0.00103 0.02004 -0.08904 -0.06896 3.01648 D17 -3.06363 -0.00261 0.00832 -0.12329 -0.11505 3.10450 D18 -1.03464 -0.00133 0.00993 -0.11252 -0.10261 -1.13725 D19 1.05639 -0.00025 0.01848 -0.09980 -0.08135 0.97504 D20 -2.05719 0.00009 -0.03911 0.04060 0.00145 -2.05574 D21 1.09304 -0.00019 -0.01744 0.00505 -0.01216 1.08088 D22 2.09325 0.00011 -0.03262 0.05270 0.01983 2.11308 D23 -1.03971 -0.00017 -0.01096 0.01715 0.00622 -1.03348 D24 0.02729 0.00108 -0.02721 0.05311 0.02579 0.05308 D25 -3.10567 0.00080 -0.00554 0.01756 0.01218 -3.09348 D26 3.12960 0.00036 0.02193 -0.01960 0.00212 3.13171 D27 -0.01277 0.00034 0.02045 -0.01593 0.00432 -0.00845 D28 -0.02071 0.00061 -0.00049 0.01620 0.01591 -0.00480 D29 3.12010 0.00059 -0.00196 0.01987 0.01812 3.13822 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.131907 0.001800 NO RMS Displacement 0.040952 0.001200 NO Predicted change in Energy=-6.698409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801760 1.655493 2.730261 2 6 0 0.001971 0.783204 2.152424 3 1 0 1.722834 1.970926 2.275005 4 1 0 0.568804 2.092314 3.682667 5 1 0 -0.907294 0.497486 2.650484 6 6 0 0.268208 0.144471 0.810684 7 1 0 1.233574 0.479347 0.444613 8 1 0 0.308769 -0.935160 0.915915 9 6 0 -0.812890 0.494007 -0.246614 10 1 0 -0.879959 1.574645 -0.324365 11 1 0 -0.493394 0.110515 -1.210429 12 6 0 -2.166923 -0.083359 0.088618 13 6 0 -2.804320 -0.961180 -0.658111 14 1 0 -2.621713 0.253517 1.003026 15 1 0 -3.763314 -1.352836 -0.376873 16 1 0 -2.393791 -1.326525 -1.581757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316984 0.000000 3 H 1.074771 2.094536 0.000000 4 H 1.073387 2.092060 1.824289 0.000000 5 H 2.065965 1.075389 3.038023 2.405774 0.000000 6 C 2.500528 1.509678 2.756104 3.483208 2.211626 7 H 2.606524 2.127392 2.411332 3.678122 3.074006 8 H 3.200995 2.139124 3.506001 4.109518 2.557345 9 C 3.580213 2.550101 3.869076 4.461268 2.898637 10 H 3.487901 2.745663 3.699770 4.292226 3.163976 11 H 4.426445 3.465065 4.530016 5.384996 3.902269 12 C 4.337622 3.116782 4.912289 5.013477 2.913281 13 C 5.597486 4.337885 6.139669 6.288414 4.083284 14 H 4.082773 2.912971 4.841747 4.554234 2.390161 15 H 6.288419 5.013719 6.941013 6.864122 4.554714 16 H 6.139827 4.912712 6.534096 6.941153 4.842371 6 7 8 9 10 6 C 0.000000 7 H 1.085395 0.000000 8 H 1.085505 1.754485 0.000000 9 C 1.552040 2.160098 2.156875 0.000000 10 H 2.156855 2.501605 3.041462 1.085506 0.000000 11 H 2.160113 2.420252 2.501647 1.085396 1.754486 12 C 2.550127 3.465076 2.745730 1.509681 2.139114 13 C 3.580537 4.426703 3.488489 2.500538 3.200775 14 H 2.898367 3.902059 3.163585 2.211623 2.557548 15 H 4.461545 5.385222 4.292739 3.483216 4.109335 16 H 3.869605 4.530467 3.700725 2.756120 3.505641 11 12 13 14 15 11 H 0.000000 12 C 2.127394 0.000000 13 C 2.606523 1.316984 0.000000 14 H 3.074016 1.075390 2.065965 0.000000 15 H 3.678122 2.092060 1.073387 2.405773 0.000000 16 H 2.411323 2.094537 1.074771 3.038024 1.824289 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 2.793689 -0.330340 0.166938 2 6 0 1.542039 -0.447484 -0.225611 3 1 0 3.249823 0.628419 0.333839 4 1 0 3.415169 -1.188353 0.339378 5 1 0 1.132763 -1.429596 -0.381852 6 6 0 0.615821 0.718861 -0.472365 7 1 0 1.165039 1.643759 -0.327431 8 1 0 0.261425 0.699847 -1.498212 9 6 0 -0.615723 0.718790 0.472159 10 1 0 -0.261297 0.699611 1.497994 11 1 0 -1.164946 1.643712 0.327390 12 6 0 -1.541957 -0.447518 0.225274 13 6 0 -2.793859 -0.330300 -0.166449 14 1 0 -1.132480 -1.429670 0.380739 15 1 0 -3.415353 -1.188289 -0.338962 16 1 0 -3.250202 0.628498 -0.332555 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8152623 1.5968819 1.4961774 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 215.7642728342 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000694 -0.000001 Ang= 0.08 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=4722809. 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) = -231.691244515 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559928 0.000188139 -0.000428603 2 6 0.000881569 0.001391251 0.000607126 3 1 -0.000076100 -0.000108331 -0.000019982 4 1 0.000099556 -0.000126876 0.000141360 5 1 -0.000041284 -0.000986977 -0.000372636 6 6 0.000911579 -0.000237277 0.000457366 7 1 -0.000279880 -0.000634287 0.000189211 8 1 -0.000230118 -0.000181567 0.000132263 9 6 -0.000482905 0.000219005 -0.000903460 10 1 -0.000117614 0.000195481 0.000227886 11 1 -0.000155954 0.000651132 0.000262046 12 6 -0.000687687 -0.001397213 -0.000807685 13 6 0.000442297 -0.000183984 0.000551503 14 1 0.000409501 0.000973690 -0.000009467 15 1 -0.000139881 0.000128335 -0.000099011 16 1 0.000026849 0.000109480 0.000072080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397213 RMS 0.000520775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215469 RMS 0.000353553 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 Update second derivatives using D2CorX and points 7 8 DE= -6.92D-04 DEPred=-6.70D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4433D+00 8.2531D-01 Trust test= 1.03D+00 RLast= 2.75D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00586 0.00649 0.01697 0.02236 Eigenvalues --- 0.03199 0.03199 0.03295 0.03420 0.04072 Eigenvalues --- 0.04525 0.05297 0.05424 0.09309 0.10557 Eigenvalues --- 0.12823 0.13102 0.15217 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16085 0.21996 0.22000 Eigenvalues --- 0.22682 0.25313 0.31469 0.32410 0.35101 Eigenvalues --- 0.35176 0.35262 0.35561 0.35805 0.36354 Eigenvalues --- 0.36651 0.36655 0.36804 0.36806 0.38696 Eigenvalues --- 0.62912 0.63224 RFO step: Lambda=-2.29409485D-04 EMin= 1.03452250D-03 Quartic linear search produced a step of 0.14488. Iteration 1 RMS(Cart)= 0.06282308 RMS(Int)= 0.00138367 Iteration 2 RMS(Cart)= 0.00225325 RMS(Int)= 0.00002213 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00002211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48874 -0.00049 0.00018 -0.00109 -0.00091 2.48783 R2 2.03102 -0.00009 -0.00002 -0.00018 -0.00020 2.03082 R3 2.02841 0.00005 0.00003 0.00007 0.00011 2.02851 R4 2.03219 0.00012 0.00066 0.00068 0.00134 2.03353 R5 2.85288 0.00003 -0.00106 0.00018 -0.00087 2.85200 R6 2.05110 -0.00051 -0.00017 -0.00117 -0.00135 2.04975 R7 2.05131 0.00018 -0.00030 0.00096 0.00066 2.05197 R8 2.93293 0.00113 0.00195 0.00348 0.00543 2.93836 R9 2.05131 0.00019 -0.00030 0.00097 0.00067 2.05198 R10 2.05110 -0.00051 -0.00017 -0.00117 -0.00135 2.04975 R11 2.85288 0.00003 -0.00106 0.00017 -0.00089 2.85200 R12 2.48874 -0.00049 0.00018 -0.00109 -0.00091 2.48783 R13 2.03219 0.00012 0.00066 0.00067 0.00133 2.03352 R14 2.02841 0.00005 0.00003 0.00007 0.00011 2.02851 R15 2.03102 -0.00009 -0.00002 -0.00018 -0.00020 2.03082 A1 2.12820 -0.00014 0.00016 -0.00087 -0.00072 2.12748 A2 2.12592 0.00008 -0.00006 0.00034 0.00027 2.12619 A3 2.02907 0.00006 -0.00010 0.00055 0.00044 2.02950 A4 2.07858 0.00060 0.00185 0.00523 0.00707 2.08565 A5 2.16891 0.00062 0.00005 0.00314 0.00319 2.17210 A6 2.03569 -0.00122 -0.00190 -0.00839 -0.01030 2.02539 A7 1.90294 0.00023 0.00227 0.00337 0.00566 1.90860 A8 1.91903 -0.00008 -0.00297 -0.00362 -0.00660 1.91242 A9 1.96852 -0.00026 -0.00298 0.00153 -0.00147 1.96705 A10 1.88212 -0.00011 -0.00042 0.00076 0.00033 1.88246 A11 1.89683 0.00004 0.00306 -0.00167 0.00139 1.89823 A12 1.89237 0.00019 0.00125 -0.00039 0.00079 1.89316 A13 1.89234 0.00019 0.00126 -0.00037 0.00082 1.89316 A14 1.89685 0.00004 0.00306 -0.00169 0.00137 1.89822 A15 1.96855 -0.00026 -0.00298 0.00152 -0.00148 1.96707 A16 1.88212 -0.00011 -0.00041 0.00075 0.00033 1.88245 A17 1.91901 -0.00008 -0.00297 -0.00361 -0.00659 1.91242 A18 1.90294 0.00023 0.00226 0.00336 0.00565 1.90858 A19 2.16892 0.00062 0.00005 0.00314 0.00318 2.17210 A20 2.03568 -0.00121 -0.00190 -0.00839 -0.01030 2.02538 A21 2.07858 0.00060 0.00185 0.00524 0.00708 2.08566 A22 2.12592 0.00008 -0.00006 0.00033 0.00027 2.12619 A23 2.12820 -0.00014 0.00016 -0.00087 -0.00072 2.12748 A24 2.02907 0.00006 -0.00010 0.00055 0.00044 2.02950 D1 3.13823 -0.00009 0.00263 -0.00073 0.00192 3.14015 D2 -0.00850 0.00003 0.00063 -0.00444 -0.00384 -0.01234 D3 -0.00481 0.00012 0.00230 0.00678 0.00910 0.00430 D4 3.13165 0.00024 0.00030 0.00307 0.00334 3.13499 D5 0.05380 0.00025 0.00373 0.06146 0.06518 0.11898 D6 2.11381 0.00021 0.00287 0.06226 0.06507 2.17888 D7 -2.05498 0.00021 0.00019 0.06023 0.06044 -1.99454 D8 -3.09282 0.00037 0.00176 0.05786 0.05964 -3.03318 D9 -1.03281 0.00033 0.00089 0.05866 0.05953 -0.97327 D10 1.08159 0.00033 -0.00178 0.05663 0.05490 1.13649 D11 0.97501 0.00002 -0.01178 0.05892 0.04713 1.02214 D12 3.01645 0.00002 -0.00998 0.05869 0.04872 3.06517 D13 -1.15445 0.00016 -0.00690 0.06275 0.05585 -1.09860 D14 -1.13724 -0.00012 -0.01487 0.05483 0.03996 -1.09728 D15 0.90420 -0.00013 -0.01307 0.05460 0.04155 0.94575 D16 3.01648 0.00002 -0.00999 0.05866 0.04868 3.06517 D17 3.10450 -0.00011 -0.01667 0.05506 0.03837 -3.14032 D18 -1.13725 -0.00012 -0.01487 0.05482 0.03996 -1.09729 D19 0.97504 0.00002 -0.01179 0.05889 0.04709 1.02213 D20 -2.05574 0.00022 0.00021 0.06063 0.06085 -1.99489 D21 1.08088 0.00033 -0.00176 0.05700 0.05528 1.13616 D22 2.11308 0.00021 0.00287 0.06263 0.06545 2.17852 D23 -1.03348 0.00033 0.00090 0.05899 0.05987 -0.97361 D24 0.05308 0.00025 0.00374 0.06183 0.06556 0.11863 D25 -3.09348 0.00037 0.00176 0.05819 0.05998 -3.03350 D26 3.13171 0.00024 0.00031 0.00303 0.00332 3.13503 D27 -0.00845 0.00003 0.00063 -0.00440 -0.00380 -0.01225 D28 -0.00480 0.00012 0.00231 0.00679 0.00912 0.00432 D29 3.13822 -0.00009 0.00263 -0.00065 0.00200 3.14022 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.222448 0.001800 NO RMS Displacement 0.063838 0.001200 NO Predicted change in Energy=-1.356033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751925 1.648618 2.726820 2 6 0 0.003649 0.734820 2.145237 3 1 0 1.644639 2.029384 2.265320 4 1 0 0.506663 2.051078 3.691264 5 1 0 -0.881888 0.379771 2.642980 6 6 0 0.287522 0.135028 0.789730 7 1 0 1.252646 0.483017 0.437628 8 1 0 0.333696 -0.946647 0.872991 9 6 0 -0.792398 0.502100 -0.267052 10 1 0 -0.837660 1.583743 -0.351259 11 1 0 -0.487328 0.106028 -1.229651 12 6 0 -2.158116 -0.035240 0.084798 13 6 0 -2.798747 -0.952840 -0.608588 14 1 0 -2.611047 0.370254 0.972722 15 1 0 -3.768061 -1.309301 -0.315940 16 1 0 -2.383177 -1.382950 -1.501454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316504 0.000000 3 H 1.074664 2.093601 0.000000 4 H 1.073442 2.091831 1.824493 0.000000 5 H 2.070349 1.076096 3.040919 2.412517 0.000000 6 C 2.501788 1.509216 2.758209 3.483987 2.204984 7 H 2.617202 2.130570 2.425978 3.688014 3.070907 8 H 3.216675 2.134215 3.537500 4.118122 2.523864 9 C 3.558470 2.550880 3.832056 4.444677 2.913977 10 H 3.464904 2.767844 3.634128 4.285743 3.227534 11 H 4.423686 3.467896 4.523207 5.383924 3.902292 12 C 4.275979 3.084093 4.845441 4.945742 2.888822 13 C 5.522662 4.276116 6.074264 6.199837 4.002861 14 H 4.002581 2.888656 4.747039 4.464947 2.404131 15 H 6.199835 4.945869 6.863457 6.754487 4.465218 16 H 6.074337 4.845641 6.485053 6.863529 4.747356 6 7 8 9 10 6 C 0.000000 7 H 1.084683 0.000000 8 H 1.085856 1.754408 0.000000 9 C 1.554914 2.163133 2.160244 0.000000 10 H 2.160247 2.490646 3.045281 1.085860 0.000000 11 H 2.163130 2.439149 2.490644 1.084683 1.754408 12 C 2.550896 3.467907 2.767859 1.509211 2.134212 13 C 3.558624 4.423803 3.465157 2.501785 3.216572 14 H 2.913849 3.902200 3.227334 2.204973 2.523962 15 H 4.444812 5.384029 4.285965 3.483982 4.118034 16 H 3.832286 4.523392 3.634522 2.758212 3.537349 11 12 13 14 15 11 H 0.000000 12 C 2.130556 0.000000 13 C 2.617170 1.316503 0.000000 14 H 3.070903 1.076095 2.070350 0.000000 15 H 3.687986 2.091828 1.073443 2.412516 0.000000 16 H 2.425938 2.093602 1.074664 3.040920 1.824493 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 2.755245 -0.363241 0.182698 2 6 0 1.519303 -0.440830 -0.264078 3 1 0 3.215150 0.578593 0.420059 4 1 0 3.361512 -1.237545 0.325217 5 1 0 1.097410 -1.404412 -0.491017 6 6 0 0.612823 0.746628 -0.478482 7 1 0 1.175646 1.660975 -0.324415 8 1 0 0.250156 0.747331 -1.501984 9 6 0 -0.612779 0.746567 0.478419 10 1 0 -0.250111 0.747180 1.501925 11 1 0 -1.175616 1.660921 0.324442 12 6 0 -1.519258 -0.440868 0.263915 13 6 0 -2.755330 -0.363209 -0.182489 14 1 0 -1.097252 -1.404489 0.490462 15 1 0 -3.361600 -1.237502 -0.325062 16 1 0 -3.215326 0.578662 -0.419518 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2328499 1.6337259 1.5258721 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 216.1461119681 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 -0.000002 Ang= 0.00 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=4722779. 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) = -231.691407191 A.U. after 11 cycles NFock= 11 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 -0.000159304 -0.000189647 0.000204004 2 6 -0.000548966 0.001134725 -0.000143917 3 1 0.000019180 -0.000056749 -0.000039349 4 1 -0.000045699 0.000132510 -0.000056722 5 1 0.000817103 -0.000305480 0.000255936 6 6 0.000076901 -0.000641287 0.000079570 7 1 -0.000008537 -0.000197602 -0.000008513 8 1 -0.000345920 0.000058060 -0.000475507 9 6 -0.000055337 0.000640872 -0.000102897 10 1 0.000484902 -0.000065428 0.000333326 11 1 0.000016477 0.000198328 -0.000000163 12 6 0.000122076 -0.001118237 0.000587594 13 6 -0.000190295 0.000198987 0.000162162 14 1 -0.000275793 0.000287234 -0.000819542 15 1 0.000053536 -0.000133099 0.000048687 16 1 0.000039676 0.000056811 -0.000024668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134725 RMS 0.000375409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478052 RMS 0.000227327 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 7 8 9 DE= -1.63D-04 DEPred=-1.36D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.4433D+00 7.6030D-01 Trust test= 1.20D+00 RLast= 2.53D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00230 0.00649 0.01708 0.02208 Eigenvalues --- 0.03199 0.03199 0.03297 0.03577 0.04081 Eigenvalues --- 0.04793 0.05412 0.05423 0.09299 0.10747 Eigenvalues --- 0.12814 0.13410 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.17494 0.21995 0.22000 Eigenvalues --- 0.22729 0.26341 0.31469 0.33424 0.35086 Eigenvalues --- 0.35176 0.35269 0.35561 0.36354 0.36362 Eigenvalues --- 0.36655 0.36676 0.36806 0.36825 0.39487 Eigenvalues --- 0.62912 0.63180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.84387851D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38459 -0.38459 Iteration 1 RMS(Cart)= 0.04449834 RMS(Int)= 0.00074974 Iteration 2 RMS(Cart)= 0.00110493 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00014 -0.00035 -0.00034 -0.00069 2.48714 R2 2.03082 0.00001 -0.00008 -0.00014 -0.00022 2.03060 R3 2.02851 0.00001 0.00004 0.00021 0.00025 2.02876 R4 2.03353 -0.00045 0.00051 -0.00003 0.00048 2.03401 R5 2.85200 0.00047 -0.00034 0.00146 0.00112 2.85313 R6 2.04975 -0.00007 -0.00052 -0.00071 -0.00123 2.04852 R7 2.05197 -0.00011 0.00026 -0.00067 -0.00042 2.05156 R8 2.93836 -0.00025 0.00209 -0.00014 0.00194 2.94031 R9 2.05198 -0.00011 0.00026 -0.00068 -0.00042 2.05156 R10 2.04975 -0.00007 -0.00052 -0.00071 -0.00123 2.04853 R11 2.85200 0.00047 -0.00034 0.00146 0.00112 2.85312 R12 2.48783 -0.00014 -0.00035 -0.00034 -0.00069 2.48714 R13 2.03352 -0.00045 0.00051 -0.00003 0.00048 2.03401 R14 2.02851 0.00001 0.00004 0.00021 0.00025 2.02876 R15 2.03082 0.00001 -0.00008 -0.00014 -0.00022 2.03060 A1 2.12748 -0.00011 -0.00028 -0.00167 -0.00195 2.12553 A2 2.12619 0.00010 0.00010 0.00150 0.00160 2.12780 A3 2.02950 0.00001 0.00017 0.00019 0.00035 2.02985 A4 2.08565 -0.00021 0.00272 0.00111 0.00382 2.08947 A5 2.17210 0.00007 0.00123 0.00355 0.00477 2.17687 A6 2.02539 0.00014 -0.00396 -0.00460 -0.00857 2.01682 A7 1.90860 -0.00017 0.00218 0.00494 0.00713 1.91573 A8 1.91242 0.00041 -0.00254 0.00426 0.00166 1.91408 A9 1.96705 0.00021 -0.00057 -0.00981 -0.01039 1.95666 A10 1.88246 0.00005 0.00013 -0.00005 0.00007 1.88253 A11 1.89823 -0.00012 0.00054 0.00465 0.00521 1.90343 A12 1.89316 -0.00039 0.00030 -0.00368 -0.00340 1.88976 A13 1.89316 -0.00039 0.00031 -0.00368 -0.00339 1.88977 A14 1.89822 -0.00012 0.00053 0.00465 0.00520 1.90343 A15 1.96707 0.00020 -0.00057 -0.00983 -0.01041 1.95666 A16 1.88245 0.00005 0.00013 -0.00005 0.00008 1.88253 A17 1.91242 0.00041 -0.00253 0.00425 0.00166 1.91408 A18 1.90858 -0.00017 0.00217 0.00496 0.00715 1.91573 A19 2.17210 0.00007 0.00122 0.00355 0.00477 2.17687 A20 2.02538 0.00014 -0.00396 -0.00460 -0.00856 2.01682 A21 2.08566 -0.00021 0.00272 0.00110 0.00382 2.08947 A22 2.12619 0.00010 0.00010 0.00151 0.00161 2.12780 A23 2.12748 -0.00011 -0.00028 -0.00168 -0.00195 2.12553 A24 2.02950 0.00001 0.00017 0.00019 0.00035 2.02985 D1 3.14015 -0.00015 0.00074 -0.00558 -0.00485 3.13530 D2 -0.01234 0.00009 -0.00148 0.00024 -0.00124 -0.01358 D3 0.00430 -0.00025 0.00350 -0.00942 -0.00592 -0.00162 D4 3.13499 0.00000 0.00129 -0.00360 -0.00231 3.13268 D5 0.11898 -0.00002 0.02507 0.05018 0.07524 0.19422 D6 2.17888 0.00018 0.02503 0.05553 0.08056 2.25944 D7 -1.99454 0.00011 0.02324 0.04731 0.07056 -1.92398 D8 -3.03318 0.00022 0.02294 0.05585 0.07878 -2.95439 D9 -0.97327 0.00042 0.02290 0.06120 0.08410 -0.88917 D10 1.13649 0.00035 0.02111 0.05299 0.07411 1.21059 D11 1.02214 -0.00010 0.01812 -0.07677 -0.05864 0.96350 D12 3.06517 -0.00032 0.01874 -0.07630 -0.05758 3.00759 D13 -1.09860 -0.00048 0.02148 -0.07320 -0.05175 -1.15035 D14 -1.09728 0.00006 0.01537 -0.07985 -0.06447 -1.16175 D15 0.94575 -0.00016 0.01598 -0.07939 -0.06341 0.88234 D16 3.06517 -0.00032 0.01872 -0.07629 -0.05758 3.00759 D17 -3.14032 0.00028 0.01475 -0.08031 -0.06553 3.07734 D18 -1.09729 0.00006 0.01537 -0.07984 -0.06446 -1.16175 D19 1.02213 -0.00010 0.01811 -0.07674 -0.05863 0.96350 D20 -1.99489 0.00011 0.02340 0.04751 0.07092 -1.92397 D21 1.13616 0.00035 0.02126 0.05318 0.07445 1.21062 D22 2.17852 0.00018 0.02517 0.05574 0.08092 2.25944 D23 -0.97361 0.00042 0.02303 0.06142 0.08445 -0.88916 D24 0.11863 -0.00002 0.02521 0.05038 0.07558 0.19422 D25 -3.03350 0.00022 0.02307 0.05606 0.07912 -2.95438 D26 3.13503 0.00000 0.00128 -0.00360 -0.00233 3.13270 D27 -0.01225 0.00009 -0.00146 0.00014 -0.00132 -0.01357 D28 0.00432 -0.00025 0.00351 -0.00943 -0.00593 -0.00161 D29 3.14022 -0.00016 0.00077 -0.00569 -0.00492 3.13531 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.136618 0.001800 NO RMS Displacement 0.044663 0.001200 NO Predicted change in Energy=-1.276731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748133 1.657772 2.705193 2 6 0 0.011283 0.719611 2.149199 3 1 0 1.620542 2.054554 2.219269 4 1 0 0.514016 2.065976 3.670138 5 1 0 -0.852666 0.341956 2.668331 6 6 0 0.274945 0.109329 0.793631 7 1 0 1.254386 0.410792 0.440161 8 1 0 0.268231 -0.973398 0.872785 9 6 0 -0.794990 0.528496 -0.255415 10 1 0 -0.834286 1.612963 -0.286971 11 1 0 -0.487338 0.178323 -1.234117 12 6 0 -2.161845 -0.020089 0.076661 13 6 0 -2.777227 -0.962855 -0.605042 14 1 0 -2.636218 0.408221 0.942716 15 1 0 -3.747632 -1.325467 -0.323287 16 1 0 -2.337015 -1.409320 -1.477703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316139 0.000000 3 H 1.074550 2.092056 0.000000 4 H 1.073573 2.092533 1.824706 0.000000 5 H 2.072507 1.076350 3.041613 2.417371 0.000000 6 C 2.505125 1.509810 2.761698 3.487107 2.200028 7 H 2.634696 2.135763 2.449745 3.704123 3.067433 8 H 3.242079 2.135775 3.579142 4.138041 2.492098 9 C 3.524443 2.543378 3.779909 4.414443 2.930259 10 H 3.385130 2.729101 3.535876 4.204979 3.217081 11 H 4.385581 3.462434 4.459740 5.349548 3.922926 12 C 4.265252 3.092743 4.816780 4.942164 2.926053 13 C 5.500318 4.265246 6.035053 6.187347 4.015151 14 H 4.015163 2.926060 4.739199 4.484525 2.482579 15 H 6.187351 4.942163 6.834210 6.753590 4.484519 16 H 6.035048 4.816770 6.428708 6.834202 4.739183 6 7 8 9 10 6 C 0.000000 7 H 1.084032 0.000000 8 H 1.085637 1.753752 0.000000 9 C 1.555943 2.167400 2.158462 0.000000 10 H 2.158474 2.517238 3.041355 1.085637 0.000000 11 H 2.167394 2.427108 2.517218 1.084033 1.753753 12 C 2.543372 3.462431 2.729081 1.509806 2.135767 13 C 3.524431 4.385574 3.385100 2.505120 3.242071 14 H 2.930261 3.922928 3.217077 2.200024 2.492086 15 H 4.414439 5.349545 4.204962 3.487102 4.138028 16 H 3.779892 4.459727 3.535835 2.761694 3.579138 11 12 13 14 15 11 H 0.000000 12 C 2.135763 0.000000 13 C 2.634695 1.316138 0.000000 14 H 3.067432 1.076350 2.072507 0.000000 15 H 3.704122 2.092532 1.073574 2.417370 0.000000 16 H 2.449745 2.092055 1.074549 3.041612 1.824705 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 2.743452 -0.351570 0.191994 2 6 0 1.519891 -0.439005 -0.284950 3 1 0 3.181861 0.593312 0.455910 4 1 0 3.360135 -1.218636 0.335026 5 1 0 1.115744 -1.402388 -0.543966 6 6 0 0.595127 0.734722 -0.501057 7 1 0 1.147691 1.661229 -0.394357 8 1 0 0.191946 0.701611 -1.508507 9 6 0 -0.595132 0.734721 0.501063 10 1 0 -0.191966 0.701610 1.508520 11 1 0 -1.147693 1.661230 0.394355 12 6 0 -1.519890 -0.439004 0.284953 13 6 0 -2.743446 -0.351572 -0.192004 14 1 0 -1.115748 -1.402384 0.543985 15 1 0 -3.360134 -1.218638 -0.335019 16 1 0 -3.181849 0.593307 -0.455938 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1597014 1.6409358 1.5418871 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 216.3405311007 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000018 -0.001221 -0.000001 Ang= 0.14 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=4722833. 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) = -231.691466756 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000081321 -0.000019604 -0.000090005 2 6 -0.000699188 -0.001154200 0.000127685 3 1 0.000228145 0.000036669 0.000026819 4 1 -0.000137373 0.000036336 -0.000210181 5 1 0.000520624 0.000594263 0.000453262 6 6 -0.000349785 -0.000369162 -0.000052891 7 1 0.000178541 0.000705699 0.000040934 8 1 0.000171591 0.000209251 -0.000302674 9 6 0.000081544 0.000380391 0.000332344 10 1 0.000289890 -0.000227189 -0.000173013 11 1 -0.000073863 -0.000709214 -0.000149721 12 6 -0.000062887 0.001182735 0.000659124 13 6 0.000086188 0.000013198 -0.000085164 14 1 -0.000492785 -0.000595274 -0.000482286 15 1 0.000213961 -0.000039863 0.000131924 16 1 -0.000035923 -0.000044036 -0.000226159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182735 RMS 0.000395751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263136 RMS 0.000373679 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -5.96D-05 DEPred=-1.28D-04 R= 4.67D-01 Trust test= 4.67D-01 RLast= 3.25D-01 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00334 0.00649 0.01716 0.02300 Eigenvalues --- 0.03199 0.03199 0.03295 0.03635 0.04139 Eigenvalues --- 0.04833 0.05440 0.05443 0.09202 0.10696 Eigenvalues --- 0.12752 0.13406 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16086 0.18330 0.21981 0.22000 Eigenvalues --- 0.23809 0.26985 0.31469 0.33428 0.35165 Eigenvalues --- 0.35176 0.35380 0.35561 0.36354 0.36365 Eigenvalues --- 0.36655 0.36709 0.36806 0.36883 0.39807 Eigenvalues --- 0.62912 0.63153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.30492464D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59711 0.68849 -0.28560 Iteration 1 RMS(Cart)= 0.03796201 RMS(Int)= 0.00041522 Iteration 2 RMS(Cart)= 0.00054178 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 0.00002 0.00002 0.00003 0.00004 2.48719 R2 2.03060 0.00019 0.00003 0.00037 0.00040 2.03100 R3 2.02876 -0.00015 -0.00007 -0.00024 -0.00031 2.02845 R4 2.03401 -0.00041 0.00019 -0.00072 -0.00053 2.03347 R5 2.85313 0.00007 -0.00070 0.00011 -0.00059 2.85254 R6 2.04852 0.00034 0.00011 0.00068 0.00079 2.04932 R7 2.05156 -0.00023 0.00036 -0.00069 -0.00034 2.05122 R8 2.94031 -0.00002 0.00077 -0.00032 0.00045 2.94075 R9 2.05156 -0.00023 0.00036 -0.00070 -0.00034 2.05122 R10 2.04853 0.00034 0.00011 0.00068 0.00079 2.04932 R11 2.85312 0.00008 -0.00071 0.00012 -0.00059 2.85253 R12 2.48714 0.00002 0.00002 0.00003 0.00005 2.48719 R13 2.03401 -0.00041 0.00019 -0.00072 -0.00053 2.03347 R14 2.02876 -0.00015 -0.00007 -0.00024 -0.00031 2.02845 R15 2.03060 0.00019 0.00003 0.00037 0.00040 2.03100 A1 2.12553 0.00016 0.00058 0.00040 0.00098 2.12651 A2 2.12780 -0.00015 -0.00057 -0.00038 -0.00095 2.12684 A3 2.02985 0.00000 -0.00002 0.00000 -0.00002 2.02983 A4 2.08947 -0.00039 0.00048 -0.00125 -0.00077 2.08870 A5 2.17687 -0.00088 -0.00101 -0.00241 -0.00342 2.17345 A6 2.01682 0.00126 0.00051 0.00366 0.00417 2.02099 A7 1.91573 -0.00048 -0.00126 -0.00224 -0.00349 1.91224 A8 1.91408 -0.00006 -0.00256 0.00218 -0.00038 1.91370 A9 1.95666 0.00093 0.00377 0.00171 0.00547 1.96213 A10 1.88253 0.00023 0.00007 0.00115 0.00122 1.88375 A11 1.90343 -0.00039 -0.00170 -0.00287 -0.00457 1.89887 A12 1.88976 -0.00025 0.00160 0.00008 0.00166 1.89141 A13 1.88977 -0.00025 0.00160 0.00007 0.00165 1.89142 A14 1.90343 -0.00039 -0.00171 -0.00286 -0.00456 1.89886 A15 1.95666 0.00093 0.00377 0.00171 0.00547 1.96213 A16 1.88253 0.00024 0.00006 0.00115 0.00122 1.88375 A17 1.91408 -0.00006 -0.00255 0.00218 -0.00037 1.91371 A18 1.91573 -0.00048 -0.00127 -0.00224 -0.00350 1.91223 A19 2.17687 -0.00088 -0.00101 -0.00241 -0.00342 2.17345 A20 2.01682 0.00126 0.00051 0.00366 0.00416 2.02099 A21 2.08947 -0.00039 0.00048 -0.00125 -0.00077 2.08870 A22 2.12780 -0.00015 -0.00057 -0.00038 -0.00095 2.12684 A23 2.12553 0.00016 0.00058 0.00040 0.00098 2.12651 A24 2.02985 0.00000 -0.00002 -0.00001 -0.00002 2.02983 D1 3.13530 -0.00007 0.00250 -0.00160 0.00090 3.13621 D2 -0.01358 -0.00013 -0.00060 -0.00223 -0.00283 -0.01641 D3 -0.00162 -0.00014 0.00499 -0.00521 -0.00022 -0.00184 D4 3.13268 -0.00020 0.00188 -0.00583 -0.00395 3.12873 D5 0.19422 -0.00002 -0.01170 0.02368 0.01198 0.20620 D6 2.25944 -0.00006 -0.01387 0.02504 0.01115 2.27059 D7 -1.92398 0.00019 -0.01117 0.02773 0.01657 -1.90741 D8 -2.95439 -0.00009 -0.01471 0.02306 0.00836 -2.94603 D9 -0.88917 -0.00013 -0.01688 0.02442 0.00753 -0.88164 D10 1.21059 0.00012 -0.01418 0.02711 0.01294 1.22354 D11 0.96350 0.00006 0.03709 0.01812 0.05521 1.01871 D12 3.00759 -0.00002 0.03711 0.01796 0.05507 3.06267 D13 -1.15035 -0.00029 0.03680 0.01427 0.05108 -1.09927 D14 -1.16175 0.00033 0.03739 0.02181 0.05920 -1.10255 D15 0.88234 0.00025 0.03741 0.02165 0.05907 0.94141 D16 3.00759 -0.00002 0.03710 0.01797 0.05507 3.06266 D17 3.07734 0.00040 0.03736 0.02198 0.05933 3.13667 D18 -1.16175 0.00033 0.03738 0.02181 0.05920 -1.10255 D19 0.96350 0.00006 0.03707 0.01813 0.05520 1.01870 D20 -1.92397 0.00019 -0.01119 0.02784 0.01665 -1.90732 D21 1.21062 0.00012 -0.01421 0.02722 0.01302 1.22363 D22 2.25944 -0.00006 -0.01391 0.02516 0.01123 2.27067 D23 -0.88916 -0.00013 -0.01692 0.02454 0.00760 -0.88156 D24 0.19422 -0.00002 -0.01173 0.02379 0.01207 0.20628 D25 -2.95438 -0.00009 -0.01474 0.02317 0.00844 -2.94595 D26 3.13270 -0.00020 0.00188 -0.00585 -0.00397 3.12874 D27 -0.01357 -0.00013 -0.00055 -0.00228 -0.00284 -0.01641 D28 -0.00161 -0.00014 0.00499 -0.00522 -0.00022 -0.00183 D29 3.13531 -0.00007 0.00255 -0.00165 0.00091 3.13621 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.109191 0.001800 NO RMS Displacement 0.038086 0.001200 NO Predicted change in Energy=-6.073938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720027 1.647815 2.709486 2 6 0 0.010249 0.693174 2.146315 3 1 0 1.577616 2.077755 2.224923 4 1 0 0.476454 2.037876 3.679398 5 1 0 -0.839145 0.284174 2.665134 6 6 0 0.288356 0.112070 0.781191 7 1 0 1.261522 0.444083 0.436591 8 1 0 0.307432 -0.971472 0.842761 9 6 0 -0.783155 0.524826 -0.269138 10 1 0 -0.805759 1.608502 -0.327071 11 1 0 -0.485262 0.144714 -1.240122 12 6 0 -2.157981 0.006261 0.076580 13 6 0 -2.780141 -0.951761 -0.577175 14 1 0 -2.631438 0.465371 0.926861 15 1 0 -3.754510 -1.295732 -0.286494 16 1 0 -2.341945 -1.430792 -1.433692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316163 0.000000 3 H 1.074760 2.092817 0.000000 4 H 1.073409 2.091869 1.824732 0.000000 5 H 2.071834 1.076068 3.041620 2.415575 0.000000 6 C 2.502633 1.509500 2.758708 3.484783 2.202299 7 H 2.628352 2.133281 2.442730 3.697608 3.066721 8 H 3.242770 2.135093 3.580716 4.138992 2.492455 9 C 3.520349 2.547989 3.768975 4.412128 2.944657 10 H 3.398565 2.760676 3.523258 4.228502 3.272347 11 H 4.394478 3.466165 4.471985 5.358231 3.923737 12 C 4.232000 3.075203 4.781334 4.903877 2.918421 13 C 5.459954 4.231960 6.001647 6.136917 3.975874 14 H 3.975958 2.918471 4.690510 4.439395 2.503346 15 H 6.136924 4.903847 6.791112 6.688969 4.439321 16 H 6.001617 4.781266 6.407677 6.791077 4.690405 6 7 8 9 10 6 C 0.000000 7 H 1.084451 0.000000 8 H 1.085458 1.754725 0.000000 9 C 1.556180 2.164550 2.159771 0.000000 10 H 2.159778 2.492528 3.043677 1.085459 0.000000 11 H 2.164546 2.439722 2.492517 1.084451 1.754724 12 C 2.547987 3.466164 2.760663 1.509496 2.135092 13 C 3.520308 4.394444 3.398487 2.502628 3.242790 14 H 2.944697 3.923768 3.272392 2.202294 2.492429 15 H 4.412100 5.358207 4.228444 3.484778 4.139005 16 H 3.768901 4.471922 3.523125 2.758705 3.580752 11 12 13 14 15 11 H 0.000000 12 C 2.133275 0.000000 13 C 2.628350 1.316162 0.000000 14 H 3.066710 1.076068 2.071835 0.000000 15 H 3.697604 2.091868 1.073409 2.415575 0.000000 16 H 2.442736 2.092817 1.074760 3.041620 1.824731 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 2.722765 -0.373457 0.198458 2 6 0 1.507463 -0.436501 -0.302891 3 1 0 3.164958 0.559285 0.497738 4 1 0 3.328357 -1.250184 0.328123 5 1 0 1.100742 -1.388727 -0.595749 6 6 0 0.599004 0.753362 -0.496589 7 1 0 1.165158 1.668331 -0.361185 8 1 0 0.204893 0.750816 -1.507969 9 6 0 -0.599016 0.753370 0.496609 10 1 0 -0.204914 0.750848 1.507993 11 1 0 -1.165170 1.668337 0.361181 12 6 0 -1.507476 -0.436491 0.302930 13 6 0 -2.722740 -0.373463 -0.198513 14 1 0 -1.100790 -1.388701 0.595887 15 1 0 -3.328340 -1.250190 -0.328148 16 1 0 -3.164895 0.559262 -0.497896 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8568475 1.6613402 1.5558315 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 216.5024082856 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000558 0.000000 Ang= 0.06 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=4722833. 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) = -231.691520637 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000056419 0.000107273 0.000111664 2 6 -0.000689251 -0.000160156 -0.000213987 3 1 0.000054075 -0.000038339 0.000036267 4 1 0.000003548 0.000049377 -0.000001528 5 1 0.000380399 0.000292473 0.000262774 6 6 -0.000174572 -0.000230621 -0.000180329 7 1 0.000056241 0.000137784 -0.000006609 8 1 -0.000076303 0.000093786 -0.000393150 9 6 0.000197463 0.000231092 0.000157307 10 1 0.000392125 -0.000106960 0.000067101 11 1 -0.000000164 -0.000139738 -0.000051024 12 6 0.000242212 0.000176937 0.000675449 13 6 -0.000118525 -0.000104645 -0.000048191 14 1 -0.000287154 -0.000296113 -0.000359541 15 1 0.000000048 -0.000049961 -0.000001421 16 1 -0.000036564 0.000037811 -0.000054782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689251 RMS 0.000222620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594662 RMS 0.000196561 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.39D-05 DEPred=-6.07D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.4433D+00 5.2583D-01 Trust test= 8.87D-01 RLast= 1.75D-01 DXMaxT set to 1.45D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00344 0.00649 0.01713 0.02286 Eigenvalues --- 0.03199 0.03199 0.03282 0.03627 0.04112 Eigenvalues --- 0.04602 0.05348 0.05435 0.09248 0.10660 Eigenvalues --- 0.12782 0.13516 0.15999 0.16000 0.16000 Eigenvalues --- 0.16010 0.16060 0.16838 0.21991 0.22000 Eigenvalues --- 0.23295 0.25695 0.31469 0.33422 0.35176 Eigenvalues --- 0.35232 0.35561 0.35626 0.36354 0.36607 Eigenvalues --- 0.36655 0.36734 0.36806 0.36940 0.39158 Eigenvalues --- 0.62912 0.63341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.84499771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18825 -0.07512 -0.44456 0.33143 Iteration 1 RMS(Cart)= 0.01316527 RMS(Int)= 0.00005292 Iteration 2 RMS(Cart)= 0.00007180 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48719 0.00021 0.00023 0.00024 0.00047 2.48766 R2 2.03100 0.00001 0.00012 -0.00008 0.00003 2.03104 R3 2.02845 0.00002 -0.00007 0.00011 0.00004 2.02849 R4 2.03347 -0.00028 -0.00049 -0.00020 -0.00069 2.03279 R5 2.85254 0.00031 0.00031 0.00049 0.00079 2.85333 R6 2.04932 0.00009 0.00046 -0.00016 0.00030 2.04961 R7 2.05122 -0.00012 -0.00033 -0.00007 -0.00040 2.05082 R8 2.94075 -0.00059 -0.00150 -0.00013 -0.00163 2.93912 R9 2.05122 -0.00012 -0.00033 -0.00007 -0.00041 2.05082 R10 2.04932 0.00009 0.00046 -0.00016 0.00030 2.04961 R11 2.85253 0.00031 0.00031 0.00049 0.00080 2.85334 R12 2.48719 0.00021 0.00023 0.00024 0.00047 2.48766 R13 2.03347 -0.00028 -0.00049 -0.00020 -0.00069 2.03279 R14 2.02845 0.00002 -0.00007 0.00011 0.00004 2.02849 R15 2.03100 0.00001 0.00012 -0.00008 0.00004 2.03104 A1 2.12651 -0.00001 0.00020 -0.00005 0.00015 2.12666 A2 2.12684 0.00004 -0.00009 0.00020 0.00012 2.12696 A3 2.02983 -0.00003 -0.00011 -0.00016 -0.00027 2.02956 A4 2.08870 -0.00033 -0.00206 -0.00035 -0.00240 2.08630 A5 2.17345 -0.00026 -0.00116 -0.00035 -0.00151 2.17194 A6 2.02099 0.00058 0.00323 0.00069 0.00392 2.02491 A7 1.91224 -0.00013 -0.00173 -0.00023 -0.00196 1.91027 A8 1.91370 0.00036 0.00230 0.00119 0.00350 1.91721 A9 1.96213 -0.00001 0.00034 -0.00060 -0.00025 1.96188 A10 1.88375 0.00003 0.00013 0.00006 0.00018 1.88393 A11 1.89887 0.00002 -0.00073 0.00032 -0.00041 1.89845 A12 1.89141 -0.00028 -0.00033 -0.00073 -0.00105 1.89036 A13 1.89142 -0.00028 -0.00034 -0.00073 -0.00106 1.89036 A14 1.89886 0.00002 -0.00072 0.00032 -0.00041 1.89845 A15 1.96213 -0.00001 0.00034 -0.00060 -0.00025 1.96188 A16 1.88375 0.00003 0.00013 0.00006 0.00018 1.88393 A17 1.91371 0.00036 0.00230 0.00120 0.00350 1.91721 A18 1.91223 -0.00013 -0.00172 -0.00023 -0.00196 1.91027 A19 2.17345 -0.00026 -0.00116 -0.00035 -0.00151 2.17194 A20 2.02099 0.00058 0.00323 0.00069 0.00392 2.02491 A21 2.08870 -0.00033 -0.00206 -0.00035 -0.00240 2.08630 A22 2.12684 0.00004 -0.00009 0.00020 0.00012 2.12696 A23 2.12651 -0.00001 0.00020 -0.00005 0.00015 2.12666 A24 2.02983 -0.00003 -0.00011 -0.00016 -0.00027 2.02956 D1 3.13621 -0.00009 -0.00102 -0.00167 -0.00269 3.13352 D2 -0.01641 -0.00003 0.00060 -0.00226 -0.00165 -0.01807 D3 -0.00184 -0.00006 -0.00373 0.00299 -0.00074 -0.00258 D4 3.12873 0.00000 -0.00211 0.00240 0.00030 3.12902 D5 0.20620 -0.00011 -0.01084 0.00165 -0.00918 0.19702 D6 2.27059 0.00007 -0.01035 0.00229 -0.00805 2.26254 D7 -1.90741 -0.00004 -0.00893 0.00180 -0.00713 -1.91454 D8 -2.94603 -0.00006 -0.00928 0.00108 -0.00821 -2.95425 D9 -0.88164 0.00012 -0.00880 0.00172 -0.00708 -0.88872 D10 1.22354 0.00001 -0.00737 0.00123 -0.00616 1.21738 D11 1.01871 -0.00004 -0.01186 0.00179 -0.01007 1.00864 D12 3.06267 -0.00014 -0.01229 0.00163 -0.01066 3.05200 D13 -1.09927 -0.00029 -0.01475 0.00116 -0.01358 -1.11286 D14 -1.10255 0.00012 -0.00939 0.00225 -0.00714 -1.10969 D15 0.94141 0.00001 -0.00983 0.00209 -0.00773 0.93368 D16 3.06266 -0.00014 -0.01228 0.00163 -0.01066 3.05200 D17 3.13667 0.00022 -0.00896 0.00241 -0.00655 3.13012 D18 -1.10255 0.00012 -0.00939 0.00225 -0.00714 -1.10969 D19 1.01870 -0.00004 -0.01185 0.00179 -0.01006 1.00863 D20 -1.90732 -0.00004 -0.00901 0.00183 -0.00718 -1.91450 D21 1.22363 0.00001 -0.00745 0.00123 -0.00623 1.21741 D22 2.27067 0.00007 -0.01042 0.00232 -0.00809 2.26258 D23 -0.88156 0.00012 -0.00886 0.00172 -0.00714 -0.88870 D24 0.20628 -0.00011 -0.01091 0.00167 -0.00923 0.19706 D25 -2.94595 -0.00006 -0.00934 0.00107 -0.00827 -2.95422 D26 3.12874 0.00000 -0.00211 0.00237 0.00027 3.12900 D27 -0.01641 -0.00003 0.00058 -0.00224 -0.00165 -0.01806 D28 -0.00183 -0.00006 -0.00373 0.00298 -0.00076 -0.00259 D29 3.13621 -0.00009 -0.00105 -0.00162 -0.00268 3.13354 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.040675 0.001800 NO RMS Displacement 0.013143 0.001200 NO Predicted change in Energy=-6.988501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730592 1.650482 2.708345 2 6 0 0.009719 0.701470 2.149188 3 1 0 1.594062 2.067371 2.222782 4 1 0 0.491711 2.047523 3.676617 5 1 0 -0.843091 0.305699 2.671895 6 6 0 0.283080 0.112374 0.786069 7 1 0 1.256703 0.441151 0.439170 8 1 0 0.299001 -0.970911 0.849275 9 6 0 -0.787837 0.524881 -0.263686 10 1 0 -0.811965 1.608477 -0.318399 11 1 0 -0.487545 0.147896 -1.235325 12 6 0 -2.161129 -0.001904 0.077525 13 6 0 -2.779492 -0.954823 -0.587689 14 1 0 -2.638808 0.444231 0.931884 15 1 0 -3.752633 -1.306008 -0.301470 16 1 0 -2.340047 -1.421045 -1.450633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316411 0.000000 3 H 1.074778 2.093142 0.000000 4 H 1.073432 2.092179 1.824612 0.000000 5 H 2.070325 1.075705 3.040543 2.413527 0.000000 6 C 2.502237 1.509919 2.757685 3.484766 2.204989 7 H 2.624581 2.132345 2.437144 3.694144 3.067986 8 H 3.242548 2.137830 3.576990 4.140283 2.501209 9 C 3.522155 2.547399 3.772962 4.413805 2.944271 10 H 3.397414 2.754417 3.529469 4.225220 3.261910 11 H 4.392511 3.465349 4.469449 5.356743 3.926535 12 C 4.244248 3.082062 4.794318 4.918452 2.926192 13 C 5.474682 4.244232 6.013350 6.156229 3.995429 14 H 3.995461 2.926209 4.713617 4.461418 2.504282 15 H 6.156227 4.918434 6.807253 6.714596 4.461383 16 H 6.013336 4.794287 6.414066 6.807240 4.713572 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 H 1.085245 1.754793 0.000000 9 C 1.555318 2.163600 2.158077 0.000000 10 H 2.158077 2.493181 3.041538 1.085245 0.000000 11 H 2.163598 2.435638 2.493179 1.084608 1.754793 12 C 2.547402 3.465352 2.754418 1.509920 2.137832 13 C 3.522140 4.392500 3.397388 2.502237 3.242559 14 H 2.944286 3.926548 3.261928 2.204991 2.501206 15 H 4.413789 5.356731 4.225192 3.484767 4.140295 16 H 3.772931 4.469424 3.529416 2.757685 3.577010 11 12 13 14 15 11 H 0.000000 12 C 2.132346 0.000000 13 C 2.624585 1.316411 0.000000 14 H 3.067986 1.075705 2.070324 0.000000 15 H 3.694147 2.092179 1.073432 2.413526 0.000000 16 H 2.437150 2.093142 1.074779 3.040543 1.824612 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 2.730299 -0.364992 0.196276 2 6 0 1.512101 -0.438772 -0.297170 3 1 0 3.170612 0.572894 0.482007 4 1 0 3.340943 -1.237466 0.331031 5 1 0 1.110777 -1.396511 -0.577910 6 6 0 0.598318 0.746565 -0.496753 7 1 0 1.162105 1.663588 -0.364136 8 1 0 0.202501 0.740651 -1.507223 9 6 0 -0.598322 0.746571 0.496759 10 1 0 -0.202505 0.740669 1.507230 11 1 0 -1.162106 1.663593 0.364131 12 6 0 -1.512108 -0.438767 0.297190 13 6 0 -2.730290 -0.364994 -0.196295 14 1 0 -1.110797 -1.396502 0.577963 15 1 0 -3.340932 -1.237469 -0.331055 16 1 0 -3.170585 0.572885 -0.482078 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9671176 1.6537096 1.5502295 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 216.4300466070 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000094 0.000000 Ang= -0.01 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=4722833. 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) = -231.691529805 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000086782 -0.000105164 0.000038540 2 6 -0.000099021 0.000032076 -0.000084218 3 1 -0.000023475 0.000024605 -0.000013060 4 1 -0.000034315 0.000041891 -0.000027529 5 1 0.000044724 -0.000009057 0.000035803 6 6 -0.000014046 -0.000021735 0.000026555 7 1 0.000005497 0.000015068 0.000009027 8 1 -0.000005500 -0.000002728 -0.000021629 9 6 -0.000025153 0.000023382 0.000013323 10 1 0.000021818 0.000002056 0.000004657 11 1 -0.000009904 -0.000014925 -0.000004801 12 6 0.000087085 -0.000032052 0.000097992 13 6 -0.000036757 0.000101993 -0.000088492 14 1 -0.000037112 0.000009264 -0.000044117 15 1 0.000026845 -0.000041133 0.000034525 16 1 0.000012534 -0.000023542 0.000023424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105164 RMS 0.000044925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059363 RMS 0.000024254 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -9.17D-06 DEPred=-6.99D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 2.4433D+00 1.2164D-01 Trust test= 1.31D+00 RLast= 4.05D-02 DXMaxT set to 1.45D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00343 0.00649 0.01709 0.02304 Eigenvalues --- 0.03199 0.03199 0.03358 0.03531 0.04115 Eigenvalues --- 0.04499 0.05373 0.05439 0.09242 0.10698 Eigenvalues --- 0.12780 0.12866 0.14840 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16136 0.21992 0.22000 Eigenvalues --- 0.22734 0.25920 0.31469 0.33798 0.35005 Eigenvalues --- 0.35176 0.35561 0.35660 0.35841 0.36354 Eigenvalues --- 0.36655 0.36720 0.36806 0.36912 0.39464 Eigenvalues --- 0.62912 0.63098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.64118266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85858 0.27613 -0.06114 -0.15288 0.07931 Iteration 1 RMS(Cart)= 0.00307621 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 -0.00001 -0.00004 0.00005 0.00001 2.48767 R2 2.03104 0.00000 0.00005 -0.00005 0.00000 2.03103 R3 2.02849 0.00000 -0.00004 0.00004 0.00000 2.02850 R4 2.03279 -0.00001 -0.00005 0.00000 -0.00005 2.03274 R5 2.85333 -0.00005 -0.00004 -0.00005 -0.00009 2.85324 R6 2.04961 0.00001 0.00008 -0.00006 0.00002 2.04963 R7 2.05082 0.00000 -0.00007 0.00003 -0.00004 2.05078 R8 2.93912 -0.00005 0.00000 -0.00012 -0.00012 2.93900 R9 2.05082 0.00000 -0.00007 0.00003 -0.00004 2.05078 R10 2.04961 0.00001 0.00008 -0.00006 0.00002 2.04963 R11 2.85334 -0.00005 -0.00004 -0.00005 -0.00009 2.85324 R12 2.48766 -0.00001 -0.00004 0.00005 0.00001 2.48767 R13 2.03279 -0.00001 -0.00005 0.00000 -0.00005 2.03274 R14 2.02849 0.00000 -0.00004 0.00004 0.00000 2.02849 R15 2.03104 0.00000 0.00005 -0.00005 -0.00001 2.03103 A1 2.12666 0.00000 0.00002 -0.00002 0.00000 2.12666 A2 2.12696 0.00000 -0.00005 0.00007 0.00003 2.12699 A3 2.02956 0.00000 0.00003 -0.00005 -0.00002 2.02953 A4 2.08630 -0.00001 -0.00004 0.00001 -0.00003 2.08627 A5 2.17194 -0.00005 -0.00015 -0.00012 -0.00027 2.17167 A6 2.02491 0.00006 0.00019 0.00011 0.00031 2.02521 A7 1.91027 0.00000 -0.00012 0.00003 -0.00008 1.91019 A8 1.91721 0.00002 0.00010 0.00020 0.00030 1.91750 A9 1.96188 -0.00003 0.00012 -0.00035 -0.00023 1.96165 A10 1.88393 0.00000 0.00012 0.00000 0.00012 1.88405 A11 1.89845 0.00000 -0.00028 0.00023 -0.00006 1.89839 A12 1.89036 0.00000 0.00006 -0.00009 -0.00003 1.89033 A13 1.89036 0.00000 0.00006 -0.00009 -0.00003 1.89034 A14 1.89845 0.00001 -0.00028 0.00023 -0.00006 1.89839 A15 1.96188 -0.00003 0.00012 -0.00036 -0.00023 1.96165 A16 1.88393 0.00000 0.00012 0.00000 0.00012 1.88405 A17 1.91721 0.00002 0.00010 0.00020 0.00030 1.91750 A18 1.91027 0.00000 -0.00012 0.00003 -0.00008 1.91019 A19 2.17194 -0.00005 -0.00015 -0.00012 -0.00027 2.17167 A20 2.02491 0.00006 0.00019 0.00011 0.00031 2.02521 A21 2.08630 0.00000 -0.00004 0.00001 -0.00003 2.08627 A22 2.12696 0.00000 -0.00005 0.00007 0.00003 2.12699 A23 2.12666 0.00000 0.00002 -0.00002 0.00000 2.12666 A24 2.02956 0.00000 0.00003 -0.00005 -0.00002 2.02953 D1 3.13352 0.00002 -0.00001 0.00041 0.00041 3.13392 D2 -0.01807 0.00004 0.00007 0.00066 0.00073 -0.01734 D3 -0.00258 -0.00006 -0.00108 -0.00048 -0.00156 -0.00415 D4 3.12902 -0.00005 -0.00101 -0.00023 -0.00124 3.12778 D5 0.19702 -0.00001 0.00328 0.00016 0.00344 0.20046 D6 2.26254 0.00001 0.00341 0.00030 0.00371 2.26625 D7 -1.91454 0.00001 0.00364 0.00009 0.00372 -1.91081 D8 -2.95425 0.00001 0.00335 0.00040 0.00375 -2.95050 D9 -0.88872 0.00002 0.00348 0.00054 0.00402 -0.88470 D10 1.21738 0.00002 0.00371 0.00032 0.00403 1.22142 D11 1.00864 0.00000 0.00081 0.00081 0.00162 1.01025 D12 3.05200 0.00000 0.00083 0.00089 0.00171 3.05372 D13 -1.11286 -0.00002 0.00056 0.00085 0.00142 -1.11144 D14 -1.10969 0.00001 0.00107 0.00084 0.00191 -1.10778 D15 0.93368 0.00002 0.00109 0.00092 0.00201 0.93569 D16 3.05200 0.00000 0.00083 0.00088 0.00171 3.05371 D17 3.13012 0.00001 0.00105 0.00077 0.00182 3.13195 D18 -1.10969 0.00001 0.00107 0.00084 0.00192 -1.10778 D19 1.00863 0.00000 0.00081 0.00081 0.00162 1.01025 D20 -1.91450 0.00001 0.00365 0.00007 0.00372 -1.91078 D21 1.21741 0.00002 0.00373 0.00032 0.00405 1.22145 D22 2.26258 0.00001 0.00342 0.00028 0.00371 2.26628 D23 -0.88870 0.00002 0.00350 0.00053 0.00403 -0.88467 D24 0.19706 -0.00001 0.00329 0.00014 0.00344 0.20049 D25 -2.95422 0.00001 0.00337 0.00040 0.00376 -2.95046 D26 3.12900 -0.00004 -0.00101 -0.00022 -0.00122 3.12778 D27 -0.01806 0.00004 0.00006 0.00066 0.00072 -0.01734 D28 -0.00259 -0.00006 -0.00108 -0.00048 -0.00156 -0.00414 D29 3.13354 0.00002 -0.00002 0.00040 0.00038 3.13391 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010261 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-6.122338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728558 1.649716 2.707696 2 6 0 0.009713 0.698875 2.149023 3 1 0 1.589846 2.069739 2.220965 4 1 0 0.489095 2.046467 3.675944 5 1 0 -0.841113 0.300269 2.672755 6 6 0 0.283392 0.111400 0.785322 7 1 0 1.257182 0.440515 0.439182 8 1 0 0.298941 -0.971967 0.846865 9 6 0 -0.787066 0.525811 -0.264057 10 1 0 -0.809518 1.609439 -0.318455 11 1 0 -0.487552 0.148514 -1.235826 12 6 0 -2.160866 0.000676 0.077433 13 6 0 -2.778742 -0.954011 -0.585705 14 1 0 -2.639537 0.449614 0.929733 15 1 0 -3.751836 -1.304877 -0.298926 16 1 0 -2.338177 -1.423316 -1.446401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316416 0.000000 3 H 1.074776 2.093147 0.000000 4 H 1.073433 2.092200 1.824598 0.000000 5 H 2.070288 1.075679 3.040509 2.413514 0.000000 6 C 2.502021 1.509870 2.757351 3.484608 2.205127 7 H 2.624455 2.132249 2.437168 3.694005 3.067793 8 H 3.243529 2.137985 3.578625 4.141351 2.500436 9 C 3.520169 2.547109 3.769451 4.411870 2.945956 10 H 3.394833 2.754763 3.523845 4.222869 3.265312 11 H 4.391343 3.465166 4.467224 5.355516 3.927472 12 C 4.241036 3.080646 4.789947 4.914961 2.926978 13 C 5.470561 4.241020 6.008746 6.151690 3.993142 14 H 3.993176 2.927000 4.709540 4.458694 2.508936 15 H 6.151692 4.914950 6.802312 6.709441 4.458665 16 H 6.008736 4.789923 6.409397 6.802300 4.709500 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 H 1.085224 1.754860 0.000000 9 C 1.555254 2.163509 2.157985 0.000000 10 H 2.157985 2.492318 3.041432 1.085224 0.000000 11 H 2.163509 2.436187 2.492317 1.084618 1.754860 12 C 2.547109 3.465165 2.754761 1.509870 2.137986 13 C 3.520153 4.391330 3.394806 2.502021 3.243539 14 H 2.945972 3.927485 3.265334 2.205128 2.500427 15 H 4.411858 5.355506 4.222849 3.484608 4.141358 16 H 3.769425 4.467202 3.523801 2.757350 3.578639 11 12 13 14 15 11 H 0.000000 12 C 2.132249 0.000000 13 C 2.624457 1.316416 0.000000 14 H 3.067792 1.075679 2.070288 0.000000 15 H 3.694005 2.092200 1.073433 2.413514 0.000000 16 H 2.437171 2.093147 1.074776 3.040509 1.824598 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 2.728191 -0.365925 0.196863 2 6 0 1.510982 -0.438596 -0.299194 3 1 0 3.167563 0.571202 0.486497 4 1 0 3.338290 -1.238779 0.331641 5 1 0 1.110501 -1.395620 -0.583458 6 6 0 0.597750 0.747336 -0.497385 7 1 0 1.162236 1.663921 -0.364630 8 1 0 0.200805 0.742363 -1.507396 9 6 0 -0.597755 0.747341 0.497392 10 1 0 -0.200810 0.742376 1.507403 11 1 0 -1.162240 1.663925 0.364629 12 6 0 -1.510987 -0.438592 0.299209 13 6 0 -2.728181 -0.365928 -0.196885 14 1 0 -1.110521 -1.395611 0.583513 15 1 0 -3.338284 -1.238781 -0.331651 16 1 0 -3.167541 0.571194 -0.486553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9438137 1.6557491 1.5521560 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 216.4599465271 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530337 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 -0.000020021 0.000016645 -0.000014883 2 6 -0.000003303 0.000000040 -0.000006134 3 1 0.000008043 -0.000007843 0.000004772 4 1 0.000005039 -0.000006210 0.000002068 5 1 0.000003023 -0.000004671 0.000006002 6 6 0.000007027 -0.000004261 0.000008906 7 1 0.000003338 -0.000001036 0.000003583 8 1 -0.000000716 -0.000000843 -0.000001824 9 6 -0.000009011 0.000004159 -0.000006534 10 1 0.000001757 0.000000835 0.000000589 11 1 -0.000003557 0.000000983 -0.000003174 12 6 0.000006076 0.000000189 0.000002751 13 6 0.000014658 -0.000016006 0.000019713 14 1 -0.000005760 0.000004579 -0.000002821 15 1 -0.000001923 0.000005881 -0.000005033 16 1 -0.000004669 0.000007558 -0.000007981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020021 RMS 0.000007569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014470 RMS 0.000004856 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -5.32D-07 DEPred=-6.12D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.45D-02 DXMaxT set to 1.45D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00341 0.00649 0.01709 0.02353 Eigenvalues --- 0.03199 0.03199 0.03332 0.04117 0.04434 Eigenvalues --- 0.04533 0.05359 0.05440 0.09239 0.10687 Eigenvalues --- 0.12729 0.12778 0.14829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16140 0.21992 0.22000 Eigenvalues --- 0.22742 0.25760 0.31469 0.33692 0.34823 Eigenvalues --- 0.35176 0.35561 0.35614 0.35961 0.36354 Eigenvalues --- 0.36655 0.36736 0.36806 0.36968 0.38452 Eigenvalues --- 0.62912 0.62976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.73416699D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87686 0.13283 0.01775 -0.01200 -0.01545 Iteration 1 RMS(Cart)= 0.00083981 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 -0.00001 -0.00001 0.00000 -0.00001 2.48766 R2 2.03103 0.00000 0.00001 0.00000 0.00000 2.03104 R3 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R4 2.03274 0.00000 -0.00001 0.00001 0.00000 2.03274 R5 2.85324 -0.00001 0.00002 -0.00004 -0.00002 2.85322 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R7 2.05078 0.00000 -0.00001 0.00001 -0.00001 2.05077 R8 2.93900 0.00001 0.00004 0.00000 0.00004 2.93904 R9 2.05078 0.00000 -0.00001 0.00001 -0.00001 2.05077 R10 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R11 2.85324 -0.00001 0.00002 -0.00004 -0.00002 2.85322 R12 2.48767 -0.00001 -0.00001 0.00000 -0.00001 2.48766 R13 2.03274 0.00000 -0.00001 0.00001 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00001 0.00000 0.00000 2.03104 A1 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A2 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A3 2.02953 0.00000 0.00000 -0.00001 0.00000 2.02953 A4 2.08627 0.00000 0.00002 0.00000 0.00002 2.08628 A5 2.17167 -0.00001 0.00000 -0.00003 -0.00004 2.17163 A6 2.02521 0.00000 -0.00002 0.00003 0.00002 2.02523 A7 1.91019 0.00000 0.00001 0.00001 0.00002 1.91020 A8 1.91750 0.00000 0.00001 0.00000 0.00001 1.91752 A9 1.96165 -0.00001 0.00002 -0.00009 -0.00007 1.96157 A10 1.88405 0.00000 0.00002 0.00001 0.00003 1.88408 A11 1.89839 0.00001 -0.00004 0.00007 0.00003 1.89842 A12 1.89033 0.00000 -0.00001 0.00000 -0.00001 1.89032 A13 1.89034 0.00000 -0.00001 0.00000 -0.00001 1.89032 A14 1.89839 0.00001 -0.00004 0.00007 0.00003 1.89842 A15 1.96165 -0.00001 0.00002 -0.00009 -0.00007 1.96157 A16 1.88405 0.00000 0.00002 0.00001 0.00003 1.88408 A17 1.91750 0.00000 0.00001 0.00000 0.00001 1.91752 A18 1.91019 0.00000 0.00001 0.00001 0.00002 1.91020 A19 2.17167 0.00000 0.00000 -0.00003 -0.00003 2.17163 A20 2.02521 0.00000 -0.00002 0.00003 0.00002 2.02523 A21 2.08627 0.00000 0.00002 0.00000 0.00002 2.08628 A22 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 -0.00001 0.00000 2.02953 D1 3.13392 -0.00001 -0.00013 -0.00015 -0.00028 3.13364 D2 -0.01734 -0.00001 -0.00020 -0.00009 -0.00029 -0.01763 D3 -0.00415 0.00001 0.00009 0.00000 0.00009 -0.00406 D4 3.12778 0.00001 0.00001 0.00006 0.00007 3.12785 D5 0.20046 0.00000 0.00098 0.00009 0.00106 0.20152 D6 2.26625 0.00000 0.00102 0.00011 0.00112 2.26737 D7 -1.91081 0.00000 0.00102 0.00005 0.00107 -1.90975 D8 -2.95050 0.00000 0.00091 0.00015 0.00105 -2.94944 D9 -0.88470 0.00000 0.00094 0.00017 0.00111 -0.88359 D10 1.22142 0.00000 0.00094 0.00011 0.00106 1.22247 D11 1.01025 0.00000 0.00031 0.00015 0.00046 1.01071 D12 3.05372 0.00000 0.00031 0.00020 0.00051 3.05422 D13 -1.11144 0.00000 0.00030 0.00020 0.00050 -1.11094 D14 -1.10778 0.00000 0.00032 0.00014 0.00047 -1.10731 D15 0.93569 0.00000 0.00032 0.00020 0.00052 0.93620 D16 3.05371 0.00000 0.00031 0.00020 0.00051 3.05422 D17 3.13195 0.00000 0.00033 0.00009 0.00042 3.13237 D18 -1.10778 0.00000 0.00032 0.00014 0.00047 -1.10731 D19 1.01025 0.00000 0.00031 0.00015 0.00046 1.01071 D20 -1.91078 0.00000 0.00103 0.00004 0.00107 -1.90971 D21 1.22145 0.00000 0.00095 0.00010 0.00105 1.22250 D22 2.26628 0.00000 0.00102 0.00010 0.00112 2.26741 D23 -0.88467 0.00000 0.00095 0.00015 0.00110 -0.88356 D24 0.20049 0.00000 0.00099 0.00008 0.00106 0.20156 D25 -2.95046 0.00000 0.00091 0.00013 0.00104 -2.94941 D26 3.12778 0.00001 0.00001 0.00006 0.00006 3.12785 D27 -0.01734 -0.00001 -0.00020 -0.00009 -0.00029 -0.01764 D28 -0.00414 0.00001 0.00009 0.00000 0.00008 -0.00406 D29 3.13391 -0.00001 -0.00012 -0.00015 -0.00027 3.13364 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-2.520374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727831 1.649661 2.707485 2 6 0 0.009707 0.698212 2.148928 3 1 0 1.588735 2.070355 2.220649 4 1 0 0.488337 2.046037 3.675877 5 1 0 -0.840598 0.298750 2.672856 6 6 0 0.283557 0.111180 0.785083 7 1 0 1.257397 0.440386 0.439162 8 1 0 0.299029 -0.972205 0.846249 9 6 0 -0.786824 0.526016 -0.264239 10 1 0 -0.808897 1.609651 -0.318574 11 1 0 -0.487533 0.148633 -1.236046 12 6 0 -2.160747 0.001336 0.077409 13 6 0 -2.778506 -0.953935 -0.584991 14 1 0 -2.639598 0.451113 0.929166 15 1 0 -3.751725 -1.304424 -0.298186 16 1 0 -2.337846 -1.423902 -1.445280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316413 0.000000 3 H 1.074778 2.093144 0.000000 4 H 1.073432 2.092198 1.824597 0.000000 5 H 2.070297 1.075680 3.040515 2.413531 0.000000 6 C 2.501986 1.509860 2.757301 3.484581 2.205130 7 H 2.624514 2.132254 2.437269 3.694035 3.067741 8 H 3.243802 2.137984 3.579035 4.141548 2.500114 9 C 3.519645 2.547055 3.768678 4.411464 2.946366 10 H 3.394137 2.754887 3.522576 4.222427 3.266209 11 H 4.391085 3.465161 4.466839 5.355320 3.927685 12 C 4.240066 3.080211 4.788834 4.914003 2.927046 13 C 5.469324 4.240051 6.007557 6.150373 3.992277 14 H 3.992307 2.927063 4.708362 4.457823 2.509995 15 H 6.150374 4.913989 6.801042 6.707972 4.457793 16 H 6.007547 4.788811 6.408347 6.801032 4.708326 6 7 8 9 10 6 C 0.000000 7 H 1.084621 0.000000 8 H 1.085221 1.754880 0.000000 9 C 1.555275 2.163549 2.157992 0.000000 10 H 2.157992 2.492171 3.041430 1.085221 0.000000 11 H 2.163549 2.436437 2.492170 1.084620 1.754880 12 C 2.547055 3.465161 2.754886 1.509860 2.137985 13 C 3.519630 4.391074 3.394112 2.501986 3.243811 14 H 2.946380 3.927696 3.266227 2.205131 2.500107 15 H 4.411452 5.355310 4.222405 3.484581 4.141556 16 H 3.768653 4.466818 3.522534 2.757300 3.579049 11 12 13 14 15 11 H 0.000000 12 C 2.132254 0.000000 13 C 2.624516 1.316413 0.000000 14 H 3.067739 1.075680 2.070297 0.000000 15 H 3.694036 2.092198 1.073432 2.413531 0.000000 16 H 2.437273 2.093144 1.074778 3.040515 1.824597 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 2.727552 -0.366282 0.197124 2 6 0 1.510651 -0.438520 -0.299743 3 1 0 3.166875 0.570636 0.487517 4 1 0 3.337564 -1.239250 0.331535 5 1 0 1.110291 -1.395301 -0.584999 6 6 0 0.597628 0.747624 -0.497550 7 1 0 1.162320 1.664083 -0.364783 8 1 0 0.200405 0.742868 -1.507449 9 6 0 -0.597632 0.747629 0.497556 10 1 0 -0.200410 0.742883 1.507455 11 1 0 -1.162323 1.664088 0.364779 12 6 0 -1.510656 -0.438516 0.299759 13 6 0 -2.727543 -0.366284 -0.197143 14 1 0 -1.110308 -1.395291 0.585049 15 1 0 -3.337555 -1.239254 -0.331550 16 1 0 -3.166853 0.570628 -0.487572 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9365600 1.6563477 1.5526982 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 216.4675836895 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_eclipsed_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530357 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000869 -0.000000626 0.000002271 2 6 -0.000002058 0.000000206 -0.000000594 3 1 -0.000000431 0.000001264 -0.000000609 4 1 0.000000114 0.000000342 -0.000000139 5 1 -0.000001789 0.000001444 0.000000045 6 6 0.000000785 -0.000001288 -0.000001020 7 1 0.000000139 -0.000001802 0.000000669 8 1 0.000001016 0.000000042 -0.000001836 9 6 0.000000978 0.000001334 -0.000000933 10 1 0.000001828 -0.000000112 -0.000001134 11 1 -0.000000606 0.000001787 -0.000000194 12 6 0.000000794 -0.000000363 0.000002125 13 6 -0.000002234 0.000000608 -0.000000733 14 1 -0.000000015 -0.000001363 0.000001851 15 1 0.000000065 -0.000000254 -0.000000185 16 1 0.000000547 -0.000001221 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007768 RMS 0.000001831 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.05D-08 DEPred=-2.52D-08 R= 8.12D-01 Trust test= 8.12D-01 RLast= 4.04D-03 DXMaxT set to 1.45D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00184 0.00344 0.00649 0.01709 0.02374 Eigenvalues --- 0.03199 0.03199 0.03440 0.04117 0.04471 Eigenvalues --- 0.05052 0.05386 0.05440 0.09238 0.10664 Eigenvalues --- 0.12722 0.12778 0.14876 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16146 0.21992 0.22000 Eigenvalues --- 0.22755 0.25216 0.31469 0.33680 0.34753 Eigenvalues --- 0.35176 0.35561 0.35579 0.36069 0.36354 Eigenvalues --- 0.36655 0.36745 0.36806 0.37065 0.37772 Eigenvalues --- 0.62912 0.62996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.42446325D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93452 0.06679 -0.00059 -0.00154 0.00081 Iteration 1 RMS(Cart)= 0.00006760 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85322 0.00000 0.00000 0.00000 0.00001 2.85323 R6 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R8 2.93904 0.00000 0.00000 0.00001 0.00000 2.93905 R9 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R10 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R11 2.85322 0.00000 0.00000 0.00000 0.00001 2.85323 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A2 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A3 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A4 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08628 A5 2.17163 0.00000 0.00000 0.00000 0.00000 2.17164 A6 2.02523 0.00000 0.00000 0.00001 0.00001 2.02524 A7 1.91020 0.00000 0.00000 0.00000 0.00000 1.91021 A8 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A9 1.96157 -0.00001 0.00000 -0.00002 -0.00002 1.96155 A10 1.88408 0.00000 0.00000 -0.00001 -0.00001 1.88407 A11 1.89842 0.00000 0.00000 0.00002 0.00002 1.89844 A12 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A13 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A14 1.89842 0.00000 0.00000 0.00002 0.00002 1.89844 A15 1.96157 -0.00001 0.00000 -0.00002 -0.00002 1.96155 A16 1.88408 0.00000 0.00000 -0.00001 -0.00001 1.88407 A17 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A18 1.91020 0.00000 0.00000 0.00000 0.00000 1.91021 A19 2.17163 0.00000 0.00000 0.00000 0.00000 2.17164 A20 2.02523 0.00000 0.00000 0.00001 0.00001 2.02524 A21 2.08628 0.00000 0.00000 -0.00001 -0.00001 2.08628 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 3.13364 0.00000 0.00002 0.00003 0.00004 3.13368 D2 -0.01763 0.00000 0.00002 0.00000 0.00002 -0.01761 D3 -0.00406 0.00000 -0.00001 0.00002 0.00001 -0.00405 D4 3.12785 0.00000 0.00000 0.00000 -0.00001 3.12784 D5 0.20152 0.00000 -0.00008 0.00002 -0.00006 0.20146 D6 2.26737 0.00000 -0.00008 0.00001 -0.00007 2.26730 D7 -1.90975 0.00000 -0.00008 0.00001 -0.00007 -1.90982 D8 -2.94944 0.00000 -0.00008 -0.00001 -0.00008 -2.94953 D9 -0.88359 0.00000 -0.00008 -0.00001 -0.00009 -0.88368 D10 1.22247 0.00000 -0.00008 -0.00001 -0.00009 1.22238 D11 1.01071 0.00000 -0.00008 0.00004 -0.00004 1.01067 D12 3.05422 0.00000 -0.00008 0.00004 -0.00004 3.05418 D13 -1.11094 0.00000 -0.00008 0.00004 -0.00004 -1.11099 D14 -1.10731 0.00000 -0.00008 0.00004 -0.00004 -1.10735 D15 0.93620 0.00000 -0.00008 0.00004 -0.00005 0.93615 D16 3.05422 0.00000 -0.00008 0.00004 -0.00005 3.05418 D17 3.13237 0.00000 -0.00008 0.00004 -0.00003 3.13233 D18 -1.10731 0.00000 -0.00008 0.00004 -0.00004 -1.10735 D19 1.01071 0.00000 -0.00008 0.00004 -0.00004 1.01067 D20 -1.90971 0.00000 -0.00008 0.00000 -0.00009 -1.90980 D21 1.22250 0.00000 -0.00008 -0.00002 -0.00010 1.22240 D22 2.26741 0.00000 -0.00008 0.00000 -0.00008 2.26733 D23 -0.88356 0.00000 -0.00008 -0.00002 -0.00009 -0.88366 D24 0.20156 0.00000 -0.00008 0.00001 -0.00007 0.20148 D25 -2.94941 0.00000 -0.00008 -0.00001 -0.00009 -2.94950 D26 3.12785 0.00000 0.00000 0.00000 0.00000 3.12784 D27 -0.01764 0.00000 0.00002 0.00000 0.00002 -0.01761 D28 -0.00406 0.00000 -0.00001 0.00002 0.00001 -0.00405 D29 3.13364 0.00000 0.00002 0.00002 0.00004 3.13368 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-5.751374D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8484 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2836 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5352 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.4255 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.0371 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.4467 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.8656 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.3899 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9498 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7715 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3075 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3075 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7715 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3899 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9498 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8656 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4467 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.4255 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.0372 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5352 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8676 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8484 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2836 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.5444 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -1.0103 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.2326 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.2128 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 11.5464 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 129.9109 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -109.4204 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -168.9906 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -50.6262 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 70.0425 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) 57.9096 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 174.994 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -63.6524 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.4441 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 53.6404 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 174.994 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.4715 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.4441 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.9096 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -109.4185 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 70.0442 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 129.9128 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -50.6245 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 11.5483 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -168.989 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.2124 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0104 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2327 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727831 1.649661 2.707485 2 6 0 0.009707 0.698212 2.148928 3 1 0 1.588735 2.070355 2.220649 4 1 0 0.488337 2.046037 3.675877 5 1 0 -0.840598 0.298750 2.672856 6 6 0 0.283557 0.111180 0.785083 7 1 0 1.257397 0.440386 0.439162 8 1 0 0.299029 -0.972205 0.846249 9 6 0 -0.786824 0.526016 -0.264239 10 1 0 -0.808897 1.609651 -0.318574 11 1 0 -0.487533 0.148633 -1.236046 12 6 0 -2.160747 0.001336 0.077409 13 6 0 -2.778506 -0.953935 -0.584991 14 1 0 -2.639598 0.451113 0.929166 15 1 0 -3.751725 -1.304424 -0.298186 16 1 0 -2.337846 -1.423902 -1.445280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316413 0.000000 3 H 1.074778 2.093144 0.000000 4 H 1.073432 2.092198 1.824597 0.000000 5 H 2.070297 1.075680 3.040515 2.413531 0.000000 6 C 2.501986 1.509860 2.757301 3.484581 2.205130 7 H 2.624514 2.132254 2.437269 3.694035 3.067741 8 H 3.243802 2.137984 3.579035 4.141548 2.500114 9 C 3.519645 2.547055 3.768678 4.411464 2.946366 10 H 3.394137 2.754887 3.522576 4.222427 3.266209 11 H 4.391085 3.465161 4.466839 5.355320 3.927685 12 C 4.240066 3.080211 4.788834 4.914003 2.927046 13 C 5.469324 4.240051 6.007557 6.150373 3.992277 14 H 3.992307 2.927063 4.708362 4.457823 2.509995 15 H 6.150374 4.913989 6.801042 6.707972 4.457793 16 H 6.007547 4.788811 6.408347 6.801032 4.708326 6 7 8 9 10 6 C 0.000000 7 H 1.084621 0.000000 8 H 1.085221 1.754880 0.000000 9 C 1.555275 2.163549 2.157992 0.000000 10 H 2.157992 2.492171 3.041430 1.085221 0.000000 11 H 2.163549 2.436437 2.492170 1.084620 1.754880 12 C 2.547055 3.465161 2.754886 1.509860 2.137985 13 C 3.519630 4.391074 3.394112 2.501986 3.243811 14 H 2.946380 3.927696 3.266227 2.205131 2.500107 15 H 4.411452 5.355310 4.222405 3.484581 4.141556 16 H 3.768653 4.466818 3.522534 2.757300 3.579049 11 12 13 14 15 11 H 0.000000 12 C 2.132254 0.000000 13 C 2.624516 1.316413 0.000000 14 H 3.067739 1.075680 2.070297 0.000000 15 H 3.694036 2.092198 1.073432 2.413531 0.000000 16 H 2.437273 2.093144 1.074778 3.040515 1.824597 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 2.727552 -0.366282 0.197124 2 6 0 1.510651 -0.438520 -0.299743 3 1 0 3.166875 0.570636 0.487517 4 1 0 3.337564 -1.239250 0.331535 5 1 0 1.110291 -1.395301 -0.584999 6 6 0 0.597628 0.747624 -0.497550 7 1 0 1.162320 1.664083 -0.364783 8 1 0 0.200405 0.742868 -1.507449 9 6 0 -0.597632 0.747629 0.497556 10 1 0 -0.200410 0.742883 1.507455 11 1 0 -1.162323 1.664088 0.364779 12 6 0 -1.510656 -0.438516 0.299759 13 6 0 -2.727543 -0.366284 -0.197143 14 1 0 -1.110308 -1.395291 0.585049 15 1 0 -3.337555 -1.239254 -0.331550 16 1 0 -3.166853 0.570628 -0.487572 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9365600 1.6563477 1.5526982 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28325 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64855 1.67812 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99122 2.09022 2.35750 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196564 0.541310 0.399741 0.396484 -0.041780 -0.081033 2 C 0.541310 5.292918 -0.054866 -0.051308 0.398317 0.269569 3 H 0.399741 -0.054866 0.469887 -0.021692 0.002280 -0.001878 4 H 0.396484 -0.051308 -0.021692 0.466162 -0.001997 0.002588 5 H -0.041780 0.398317 0.002280 -0.001997 0.454055 -0.038320 6 C -0.081033 0.269569 -0.001878 0.002588 -0.038320 5.452923 7 H 0.001129 -0.050737 0.002309 0.000060 0.002159 0.391615 8 H 0.001477 -0.046030 0.000056 -0.000060 -0.000702 0.382231 9 C 0.000615 -0.089709 0.000052 -0.000067 -0.000600 0.249687 10 H 0.001359 -0.000136 0.000085 -0.000012 0.000242 -0.048027 11 H -0.000035 0.003776 -0.000002 0.000001 -0.000032 -0.039393 12 C 0.000114 0.000236 0.000000 0.000002 0.001727 -0.089710 13 C 0.000000 0.000114 0.000000 0.000000 0.000110 0.000615 14 H 0.000110 0.001726 0.000000 -0.000002 0.000275 -0.000600 15 H 0.000000 0.000002 0.000000 0.000000 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001129 0.001477 0.000615 0.001359 -0.000035 0.000114 2 C -0.050737 -0.046030 -0.089709 -0.000136 0.003776 0.000236 3 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 4 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 5 H 0.002159 -0.000702 -0.000600 0.000242 -0.000032 0.001727 6 C 0.391615 0.382231 0.249687 -0.048027 -0.039393 -0.089710 7 H 0.496407 -0.022052 -0.039393 -0.000592 -0.002238 0.003776 8 H -0.022052 0.503032 -0.048028 0.003401 -0.000592 -0.000136 9 C -0.039393 -0.048028 5.452923 0.382231 0.391615 0.269569 10 H -0.000592 0.003401 0.382231 0.503032 -0.022052 -0.046030 11 H -0.002238 -0.000592 0.391615 -0.022052 0.496407 -0.050737 12 C 0.003776 -0.000136 0.269569 -0.046030 -0.050737 5.292918 13 C -0.000035 0.001359 -0.081034 0.001477 0.001129 0.541310 14 H -0.000032 0.000241 -0.038320 -0.000703 0.002159 0.398317 15 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051308 16 H -0.000002 0.000085 -0.001878 0.000056 0.002309 -0.054866 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 C 0.000114 0.001726 0.000002 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000002 0.000000 0.000000 5 H 0.000110 0.000275 -0.000002 0.000000 6 C 0.000615 -0.000600 -0.000067 0.000052 7 H -0.000035 -0.000032 0.000001 -0.000002 8 H 0.001359 0.000241 -0.000012 0.000085 9 C -0.081034 -0.038320 0.002588 -0.001878 10 H 0.001477 -0.000703 -0.000060 0.000056 11 H 0.001129 0.002159 0.000060 0.002309 12 C 0.541310 0.398317 -0.051308 -0.054866 13 C 5.196565 -0.041780 0.396484 0.399741 14 H -0.041780 0.454055 -0.001997 0.002280 15 H 0.396484 -0.001997 0.466162 -0.021692 16 H 0.399741 0.002280 -0.021692 0.469887 Mulliken charges: 1 1 C -0.416055 2 C -0.215182 3 H 0.204028 4 H 0.209842 5 H 0.224268 6 C -0.450254 7 H 0.217625 8 H 0.225729 9 C -0.450254 10 H 0.225728 11 H 0.217625 12 C -0.215183 13 C -0.416055 14 H 0.224268 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002185 2 C 0.009086 6 C -0.006901 9 C -0.006901 12 C 0.009085 13 C -0.002185 Electronic spatial extent (au): = 815.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8389 YY= -36.5658 ZZ= -41.5244 XY= 0.0000 XZ= 2.1786 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4105 ZZ= -2.5480 XY= 0.0000 XZ= 2.1786 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -1.6799 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4895 XXZ= -0.0003 XZZ= -0.0002 YZZ= 1.2944 YYZ= 0.0000 XYZ= 0.7494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3922 YYYY= -147.3003 ZZZZ= -92.3630 XXXY= 0.0005 XXXZ= 35.2111 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 2.2373 ZZZY= -0.0001 XXYY= -156.3728 XXZZ= -180.4185 YYZZ= -42.7011 XXYZ= -0.0003 YYXZ= 1.9372 ZZXY= 0.0000 N-N= 2.164675836895D+02 E-N=-9.711222515758D+02 KE= 2.312815609892D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|FV611|10-Mar-201 4|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene (eclipsed) - Opti misation||0,1|C,0.727831195,1.6496610105,2.7074845641|C,0.0097068016,0 .6982123672,2.1489283678|H,1.5887349393,2.0703552693,2.2206492353|H,0. 4883370741,2.0460373228,3.6758769708|H,-0.8405977183,0.2987503466,2.67 28564896|C,0.2835570661,0.1111796702,0.7850825083|H,1.2573969905,0.440 385676,0.4391622|H,0.2990286129,-0.9722054665,0.8462491304|C,-0.786823 8877,0.5260159825,-0.2642394078|H,-0.8088968107,1.6096507317,-0.318574 3932|H,-0.4875329379,0.1486326754,-1.2360461292|C,-2.1607472156,0.0013 362341,0.0774090413|C,-2.7785056102,-0.9539350643,-0.5849908201|H,-2.6 395984497,0.4511132605,0.9291663108|H,-3.7517248613,-1.3044241663,-0.2 98185762|H,-2.3378457782,-1.4239017796,-1.4452801962||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6915304|RMSD=8.101e-009|RMSF=1.121e-006|Dip ole=0.0350016,-0.0013257,-0.0362282|Quadrupole=0.1618436,-0.339582,0.1 777385,1.26941,-1.6215762,1.3044145|PG=C01 [X(C6H10)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:58:58 2014.