Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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 17-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.c hk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.2409 -2.31656 1.55623 H -3.13797 -1.86149 2.52424 H -4.19202 -2.76433 1.33935 C -2.25561 -2.32139 0.68371 H -2.39571 -2.78804 -0.27681 C -0.88924 -1.72893 0.92602 H -0.86832 -1.20797 1.87598 H -0.66211 -1.00524 0.14756 C 0.21052 -2.82445 0.92602 H 1.18138 -2.34551 1.02281 H 0.19247 -3.34253 -0.02556 C 0.01291 -3.80202 2.05829 H 0.09983 -3.38875 3.04906 C -0.2687 -5.07866 1.90667 H -0.36396 -5.52604 0.9343 H -0.41318 -5.73072 2.74697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 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) 1.5523 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) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3308 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8069 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8621 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6999 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7526 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5396 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3056 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6125 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3737 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6829 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0027 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7752 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7752 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0027 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3737 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6829 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6125 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3056 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5396 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7526 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8069 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8621 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3308 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9562 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0232 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2138 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1468 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.0181 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.4214 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1563 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 175.0091 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.6059 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8164 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 175.4662 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.3123 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -63.62 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.6015 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.7555 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.3123 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 54.5524 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.6015 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 175.4662 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8164 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1563 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.6059 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4214 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 175.0091 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0181 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0232 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1468 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9562 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.240903 -2.316555 1.556229 2 1 0 -3.137974 -1.861486 2.524241 3 1 0 -4.192016 -2.764334 1.339345 4 6 0 -2.255612 -2.321395 0.683713 5 1 0 -2.395705 -2.788039 -0.276805 6 6 0 -0.889237 -1.728928 0.926025 7 1 0 -0.868322 -1.207970 1.875982 8 1 0 -0.662109 -1.005243 0.147558 9 6 0 0.210523 -2.824449 0.926025 10 1 0 1.181383 -2.345511 1.022805 11 1 0 0.192472 -3.342532 -0.025562 12 6 0 0.012911 -3.802021 2.058286 13 1 0 0.099835 -3.388751 3.049059 14 6 0 -0.268699 -5.078663 1.906669 15 1 0 -0.363963 -5.526038 0.934297 16 1 0 -0.413178 -5.730717 2.746974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416452 1.077023 0.000000 6 C 2.504555 2.762008 3.485865 1.508878 2.199537 7 H 2.638247 2.449213 3.709069 2.141447 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528557 2.870636 10 H 4.454435 4.598417 5.398984 3.453766 3.831498 11 H 3.916983 4.448243 4.628285 2.745707 2.658806 12 C 3.611921 3.729727 4.390340 3.037746 3.504603 13 H 3.812961 3.618201 4.661867 3.504603 4.201184 14 C 4.072597 4.354809 4.590250 3.611921 3.812961 15 H 4.354809 4.863332 4.737623 3.729727 3.618201 16 H 4.590250 4.737623 5.006042 4.390340 4.661867 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.162639 2.494635 2.441483 1.086884 0.000000 11 H 2.163176 3.049182 2.494635 1.083630 1.752447 12 C 2.528557 2.745707 3.453766 1.508878 2.135174 13 H 2.870636 2.658806 3.831498 2.199537 2.522658 14 C 3.545060 3.916983 4.454435 2.504555 3.217774 15 H 3.833278 4.448243 4.598417 2.762008 3.537185 16 H 4.422307 4.628285 5.398984 3.485865 4.120073 11 12 13 14 15 11 H 0.000000 12 C 2.141447 0.000000 13 H 3.076363 1.077023 0.000000 14 C 2.638247 1.316095 2.072842 0.000000 15 H 2.449213 2.092276 3.042256 1.074583 0.000000 16 H 3.709069 2.091820 2.416452 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115803 2.033003 -1.048117 2 1 0 -1.186639 2.122473 -1.042265 3 1 0 0.394059 2.471808 -1.884569 4 6 0 0.534495 1.421721 -0.080876 5 1 0 1.608432 1.351086 -0.121469 6 6 0 -0.115803 0.767463 1.113181 7 1 0 -1.181553 0.963489 1.115367 8 1 0 0.298318 1.183730 2.027808 9 6 0 0.115803 -0.767463 1.113181 10 1 0 -0.298318 -1.183730 2.027808 11 1 0 1.181553 -0.963489 1.115367 12 6 0 -0.534495 -1.421721 -0.080876 13 1 0 -1.608432 -1.351086 -0.121469 14 6 0 0.115803 -2.033003 -1.048117 15 1 0 1.186639 -2.122473 -1.042265 16 1 0 -0.394059 -2.471808 -1.884569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3365041 2.4011789 1.8812449 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1991799619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691281044 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16910 -11.16881 -11.16815 -11.16793 -11.15378 Alpha occ. eigenvalues -- -11.15376 -1.09904 -1.04639 -0.97622 -0.86456 Alpha occ. eigenvalues -- -0.75732 -0.75424 -0.64803 -0.63696 -0.59998 Alpha occ. eigenvalues -- -0.59314 -0.55647 -0.52043 -0.50118 -0.47225 Alpha occ. eigenvalues -- -0.46583 -0.35837 -0.35764 Alpha virt. eigenvalues -- 0.19098 0.19523 0.28523 0.28994 0.30700 Alpha virt. eigenvalues -- 0.32690 0.33224 0.36131 0.36282 0.37596 Alpha virt. eigenvalues -- 0.38274 0.38752 0.43702 0.49960 0.52896 Alpha virt. eigenvalues -- 0.59453 0.61746 0.84829 0.89517 0.93485 Alpha virt. eigenvalues -- 0.94153 0.94919 1.02041 1.03141 1.05212 Alpha virt. eigenvalues -- 1.09107 1.09658 1.11448 1.12140 1.15275 Alpha virt. eigenvalues -- 1.19656 1.22401 1.28296 1.30612 1.34630 Alpha virt. eigenvalues -- 1.34869 1.37354 1.40015 1.40524 1.44205 Alpha virt. eigenvalues -- 1.46082 1.50276 1.61551 1.62767 1.65648 Alpha virt. eigenvalues -- 1.71447 1.78411 1.97542 2.20026 2.27199 Alpha virt. eigenvalues -- 2.48297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185345 0.399996 0.396220 0.547159 -0.040527 -0.079602 2 H 0.399996 0.471786 -0.021839 -0.054822 0.002327 -0.002059 3 H 0.396220 -0.021839 0.468067 -0.051080 -0.002142 0.002622 4 C 0.547159 -0.054822 -0.051080 5.270115 0.398474 0.271851 5 H -0.040527 0.002327 -0.002142 0.398474 0.461849 -0.040628 6 C -0.079602 -0.002059 0.002622 0.271851 -0.040628 5.459466 7 H 0.001798 0.002331 0.000055 -0.049576 0.002224 0.391281 8 H 0.001197 0.000061 -0.000061 -0.047514 -0.000601 0.387864 9 C 0.000486 -0.000008 -0.000073 -0.093393 -0.000035 0.245331 10 H -0.000048 0.000000 0.000001 0.003928 -0.000034 -0.044022 11 H 0.000115 0.000006 0.000001 -0.001263 0.001746 -0.042603 12 C 0.000925 0.000088 0.000013 -0.001395 0.000133 -0.093393 13 H 0.000026 0.000046 0.000001 0.000133 0.000013 -0.000035 14 C 0.000044 0.000003 0.000017 0.000925 0.000026 0.000486 15 H 0.000003 0.000001 0.000000 0.000088 0.000046 -0.000008 16 H 0.000017 0.000000 0.000000 0.000013 0.000001 -0.000073 7 8 9 10 11 12 1 C 0.001798 0.001197 0.000486 -0.000048 0.000115 0.000925 2 H 0.002331 0.000061 -0.000008 0.000000 0.000006 0.000088 3 H 0.000055 -0.000061 -0.000073 0.000001 0.000001 0.000013 4 C -0.049576 -0.047514 -0.093393 0.003928 -0.001263 -0.001395 5 H 0.002224 -0.000601 -0.000035 -0.000034 0.001746 0.000133 6 C 0.391281 0.387864 0.245331 -0.044022 -0.042603 -0.093393 7 H 0.500912 -0.023137 -0.042603 -0.001265 0.003012 -0.001263 8 H -0.023137 0.503415 -0.044022 -0.001281 -0.001265 0.003928 9 C -0.042603 -0.044022 5.459466 0.387864 0.391281 0.271851 10 H -0.001265 -0.001281 0.387864 0.503415 -0.023137 -0.047514 11 H 0.003012 -0.001265 0.391281 -0.023137 0.500912 -0.049576 12 C -0.001263 0.003928 0.271851 -0.047514 -0.049576 5.270115 13 H 0.001746 -0.000034 -0.040628 -0.000601 0.002224 0.398474 14 C 0.000115 -0.000048 -0.079602 0.001197 0.001798 0.547159 15 H 0.000006 0.000000 -0.002059 0.000061 0.002331 -0.054822 16 H 0.000001 0.000001 0.002622 -0.000061 0.000055 -0.051080 13 14 15 16 1 C 0.000026 0.000044 0.000003 0.000017 2 H 0.000046 0.000003 0.000001 0.000000 3 H 0.000001 0.000017 0.000000 0.000000 4 C 0.000133 0.000925 0.000088 0.000013 5 H 0.000013 0.000026 0.000046 0.000001 6 C -0.000035 0.000486 -0.000008 -0.000073 7 H 0.001746 0.000115 0.000006 0.000001 8 H -0.000034 -0.000048 0.000000 0.000001 9 C -0.040628 -0.079602 -0.002059 0.002622 10 H -0.000601 0.001197 0.000061 -0.000061 11 H 0.002224 0.001798 0.002331 0.000055 12 C 0.398474 0.547159 -0.054822 -0.051080 13 H 0.461849 -0.040527 0.002327 -0.002142 14 C -0.040527 5.185345 0.399996 0.396220 15 H 0.002327 0.399996 0.471786 -0.021839 16 H -0.002142 0.396220 -0.021839 0.468067 Mulliken charges: 1 1 C -0.413154 2 H 0.202086 3 H 0.208199 4 C -0.193644 5 H 0.217130 6 C -0.456478 7 H 0.214365 8 H 0.221497 9 C -0.456478 10 H 0.221497 11 H 0.214365 12 C -0.193644 13 H 0.217130 14 C -0.413154 15 H 0.202086 16 H 0.208199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002870 4 C 0.023486 6 C -0.020616 9 C -0.020616 12 C 0.023486 14 C -0.002870 Electronic spatial extent (au): = 706.6263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3494 Tot= 0.3494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2550 YY= -42.2109 ZZ= -37.9918 XY= -0.3294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5642 YY= -3.3917 ZZ= 0.8274 XY= -0.3294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3231 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8498 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8170 XYZ= -0.0613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.1156 YYYY= -653.9926 ZZZZ= -267.4309 XXXY= -13.9161 XXXZ= 0.0000 YYYX= -17.9221 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.5744 XXZZ= -62.5810 YYZZ= -130.0853 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3945 N-N= 2.201991799619D+02 E-N=-9.786805152677D+02 KE= 2.312787813052D+02 Symmetry A KE= 1.166650400083D+02 Symmetry B KE= 1.146137412968D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020355 0.001013339 -0.001245535 2 1 0.000036711 -0.000316797 0.000039107 3 1 0.000034333 -0.000004061 0.000047514 4 6 -0.000618844 0.000963914 0.001172927 5 1 0.000385558 -0.000021879 0.000181753 6 6 -0.000129010 -0.000269835 0.000070105 7 1 -0.001079921 0.000781296 0.000554284 8 1 0.000149154 -0.000262101 0.000320019 9 6 -0.000248234 -0.000108869 0.000144557 10 1 -0.000403115 0.000007157 -0.000175509 11 1 0.000555801 -0.001307444 -0.000256047 12 6 0.000345526 -0.001238290 -0.001017402 13 1 -0.000162382 0.000245919 -0.000308746 14 6 0.001483460 0.000455427 0.000412990 15 1 -0.000297109 0.000055391 0.000109066 16 1 -0.000031572 0.000006833 -0.000049086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483460 RMS 0.000574708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003135354 RMS 0.000875929 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27457 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-7.24585960D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08812595 RMS(Int)= 0.00136107 Iteration 2 RMS(Cart)= 0.00327818 RMS(Int)= 0.00006213 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00006207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006207 ClnCor: largest displacement from symmetrization is 9.59D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 -0.00010 0.00000 -0.00026 -0.00026 2.03041 R2 2.02841 -0.00004 0.00000 -0.00010 -0.00010 2.02830 R3 2.48706 -0.00080 0.00000 -0.00128 -0.00128 2.48578 R4 2.03528 -0.00020 0.00000 -0.00056 -0.00056 2.03472 R5 2.85137 -0.00051 0.00000 -0.00161 -0.00161 2.84976 R6 2.04776 0.00084 0.00000 0.00236 0.00236 2.05012 R7 2.05391 -0.00037 0.00000 -0.00106 -0.00106 2.05286 R8 2.93342 0.00221 0.00000 0.00803 0.00803 2.94145 R9 2.05391 -0.00037 0.00000 -0.00106 -0.00106 2.05286 R10 2.04776 0.00084 0.00000 0.00236 0.00236 2.05012 R11 2.85137 -0.00051 0.00000 -0.00161 -0.00161 2.84976 R12 2.03528 -0.00020 0.00000 -0.00056 -0.00056 2.03472 R13 2.48706 -0.00080 0.00000 -0.00128 -0.00128 2.48578 R14 2.03067 -0.00010 0.00000 -0.00026 -0.00026 2.03041 R15 2.02841 -0.00004 0.00000 -0.00010 -0.00010 2.02830 A1 2.03036 -0.00006 0.00000 -0.00036 -0.00037 2.02999 A2 2.12593 0.00006 0.00000 0.00035 0.00034 2.12627 A3 2.12690 0.00000 0.00000 0.00003 0.00002 2.12691 A4 2.08916 -0.00013 0.00000 0.00006 0.00002 2.08918 A5 2.17734 0.00090 0.00000 0.00415 0.00410 2.18145 A6 2.01655 -0.00077 0.00000 -0.00394 -0.00399 2.01256 A7 1.92520 -0.00149 0.00000 -0.00272 -0.00297 1.92223 A8 1.91310 -0.00094 0.00000 -0.01017 -0.01013 1.90297 A9 1.94384 0.00314 0.00000 0.01581 0.01573 1.95957 A10 1.87942 0.00030 0.00000 -0.00387 -0.00385 1.87557 A11 1.90246 0.00049 0.00000 0.01327 0.01319 1.91565 A12 1.89849 -0.00159 0.00000 -0.01303 -0.01294 1.88555 A13 1.89849 -0.00159 0.00000 -0.01303 -0.01294 1.88555 A14 1.90246 0.00049 0.00000 0.01327 0.01319 1.91565 A15 1.94384 0.00314 0.00000 0.01581 0.01573 1.95957 A16 1.87942 0.00030 0.00000 -0.00387 -0.00385 1.87557 A17 1.91310 -0.00094 0.00000 -0.01017 -0.01013 1.90297 A18 1.92520 -0.00149 0.00000 -0.00272 -0.00297 1.92223 A19 2.01655 -0.00077 0.00000 -0.00394 -0.00399 2.01256 A20 2.17734 0.00090 0.00000 0.00415 0.00410 2.18145 A21 2.08916 -0.00013 0.00000 0.00006 0.00002 2.08918 A22 2.12593 0.00006 0.00000 0.00035 0.00034 2.12627 A23 2.12690 0.00000 0.00000 0.00003 0.00002 2.12691 A24 2.03036 -0.00006 0.00000 -0.00036 -0.00037 2.02999 D1 3.14083 -0.00010 0.00000 0.00109 0.00110 -3.14126 D2 0.01786 -0.00042 0.00000 -0.01700 -0.01701 0.00084 D3 -0.00373 0.00019 0.00000 0.00990 0.00991 0.00618 D4 -3.12670 -0.00013 0.00000 -0.00819 -0.00820 -3.13490 D5 -0.10504 -0.00046 0.00000 0.03963 0.03965 -0.06538 D6 -2.17156 0.00064 0.00000 0.05226 0.05223 -2.11934 D7 2.00986 0.00124 0.00000 0.06515 0.06514 2.07500 D8 3.05448 -0.00078 0.00000 0.02218 0.02222 3.07670 D9 0.98796 0.00032 0.00000 0.03481 0.03479 1.02275 D10 -1.11381 0.00092 0.00000 0.04770 0.04771 -1.06610 D11 3.06246 -0.00051 0.00000 -0.09137 -0.09145 2.97101 D12 1.01774 -0.00025 0.00000 -0.08684 -0.08684 0.93090 D13 -1.11038 -0.00075 0.00000 -0.10266 -0.10281 -1.21319 D14 -1.09260 -0.00001 0.00000 -0.07555 -0.07547 -1.16808 D15 -3.13732 0.00025 0.00000 -0.07102 -0.07086 3.07500 D16 1.01774 -0.00025 0.00000 -0.08684 -0.08684 0.93090 D17 0.95212 -0.00027 0.00000 -0.08008 -0.08009 0.87203 D18 -1.09260 -0.00001 0.00000 -0.07555 -0.07547 -1.16808 D19 3.06246 -0.00051 0.00000 -0.09137 -0.09145 2.97101 D20 -1.11381 0.00092 0.00000 0.04770 0.04771 -1.06610 D21 2.00986 0.00124 0.00000 0.06515 0.06514 2.07500 D22 0.98796 0.00032 0.00000 0.03481 0.03479 1.02275 D23 -2.17156 0.00064 0.00000 0.05226 0.05223 -2.11934 D24 3.05448 -0.00078 0.00000 0.02218 0.02222 3.07670 D25 -0.10504 -0.00046 0.00000 0.03963 0.03965 -0.06538 D26 0.01786 -0.00042 0.00000 -0.01700 -0.01701 0.00084 D27 -3.12670 -0.00013 0.00000 -0.00819 -0.00820 -3.13490 D28 3.14083 -0.00010 0.00000 0.00109 0.00110 -3.14126 D29 -0.00373 0.00019 0.00000 0.00990 0.00991 0.00618 Item Value Threshold Converged? Maximum Force 0.003135 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.300150 0.001800 NO RMS Displacement 0.088666 0.001200 NO Predicted change in Energy=-3.971029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305281 -2.239971 1.508796 2 1 0 -3.218001 -1.805960 2.487800 3 1 0 -4.266290 -2.642365 1.250757 4 6 0 -2.288524 -2.281473 0.675242 5 1 0 -2.414350 -2.724360 -0.298084 6 6 0 -0.909034 -1.746502 0.966712 7 1 0 -0.893368 -1.263298 1.937912 8 1 0 -0.656516 -0.994620 0.224411 9 6 0 0.178345 -2.859051 0.914913 10 1 0 1.152223 -2.379793 0.959363 11 1 0 0.118160 -3.386946 -0.030955 12 6 0 0.056103 -3.831622 2.060907 13 1 0 0.167708 -3.403012 3.042326 14 6 0 -0.170443 -5.121239 1.934825 15 1 0 -0.286982 -5.584621 0.972470 16 1 0 -0.254346 -5.767799 2.787446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074445 0.000000 3 H 1.073333 1.824488 0.000000 4 C 1.315420 2.091747 2.091176 0.000000 5 H 2.072005 3.041457 2.415639 1.076729 0.000000 6 C 2.505867 2.765606 3.486319 1.508026 2.195881 7 H 2.637301 2.449648 3.708181 2.139504 3.073722 8 H 3.196326 3.513176 4.098648 2.126661 2.520909 9 C 3.587702 3.888206 4.462569 2.544893 2.865584 10 H 4.493414 4.665218 5.432691 3.453857 3.797412 11 H 3.925090 4.469185 4.628238 2.740969 2.631347 12 C 3.759932 3.873668 4.555629 3.133737 3.590823 13 H 3.970646 3.784323 4.842380 3.590823 4.276205 14 C 4.279067 4.537010 4.836189 3.759932 3.970646 15 H 4.537010 5.016510 4.956733 3.873668 3.784323 16 H 4.836189 4.956733 5.312762 4.555629 4.842380 6 7 8 9 10 6 C 0.000000 7 H 1.084878 0.000000 8 H 1.086325 1.750535 0.000000 9 C 1.556548 2.177504 2.156360 0.000000 10 H 2.156360 2.527561 2.393824 1.086325 0.000000 11 H 2.177504 3.067492 2.527561 1.084878 1.750535 12 C 2.544893 2.740969 3.453857 1.508026 2.126661 13 H 2.865584 2.631347 3.797412 2.195881 2.520909 14 C 3.587702 3.925090 4.493414 2.505867 3.196326 15 H 3.888206 4.469185 4.665218 2.765606 3.513176 16 H 4.462569 4.628238 5.432691 3.486319 4.098648 11 12 13 14 15 11 H 0.000000 12 C 2.139504 0.000000 13 H 3.073722 1.076729 0.000000 14 C 2.637301 1.315420 2.072005 0.000000 15 H 2.449648 2.091747 3.041457 1.074445 0.000000 16 H 3.708181 2.091176 2.415639 1.073333 1.824488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173181 2.132513 -1.020955 2 1 0 -1.246488 2.176605 -1.043293 3 1 0 0.340274 2.634497 -1.818713 4 6 0 0.475211 1.493068 -0.071730 5 1 0 1.551659 1.470999 -0.082588 6 6 0 -0.173181 0.758761 1.074797 7 1 0 -1.249647 0.889247 1.040808 8 1 0 0.177299 1.183708 2.011112 9 6 0 0.173181 -0.758761 1.074797 10 1 0 -0.177299 -1.183708 2.011112 11 1 0 1.249647 -0.889247 1.040808 12 6 0 -0.475211 -1.493068 -0.071730 13 1 0 -1.551659 -1.470999 -0.082588 14 6 0 0.173181 -2.132513 -1.020955 15 1 0 1.246488 -2.176605 -1.043293 16 1 0 -0.340274 -2.634497 -1.818713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983032 2.2256589 1.7988531 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7131405944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.000000 0.000000 -0.018918 Ang= -2.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691505334 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000140598 -0.000139768 0.000176264 2 1 0.000005775 -0.000103604 0.000098998 3 1 -0.000070194 0.000259196 -0.000107033 4 6 0.000473866 -0.000375450 0.000526339 5 1 0.000160191 -0.000446511 0.000052966 6 6 0.000725806 -0.000953723 -0.001165174 7 1 0.000376098 -0.000557280 0.000074152 8 1 0.000048122 0.000499287 -0.000088513 9 6 -0.000355745 0.001325216 0.000954600 10 1 0.000466307 0.000017133 -0.000204211 11 1 -0.000569560 0.000363070 0.000035932 12 6 -0.000647602 0.000201041 -0.000427478 13 1 -0.000433132 0.000172514 0.000102344 14 6 -0.000186400 -0.000188496 0.000009807 15 1 -0.000138358 -0.000029493 -0.000023555 16 1 0.000285424 -0.000043133 -0.000015439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325216 RMS 0.000435691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002416805 RMS 0.000464970 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-3.97D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1363D-01 Trust test= 5.65D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00303 0.00555 0.00649 0.01718 0.01721 Eigenvalues --- 0.03157 0.03199 0.03199 0.03212 0.04092 Eigenvalues --- 0.04662 0.05422 0.05475 0.09256 0.09367 Eigenvalues --- 0.12785 0.12811 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21822 0.21969 Eigenvalues --- 0.22000 0.23077 0.29565 0.31420 0.31463 Eigenvalues --- 0.35175 0.35281 0.35559 0.35620 0.36356 Eigenvalues --- 0.36373 0.36657 0.36660 0.36805 0.36805 Eigenvalues --- 0.62914 0.62964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.53493750D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75715 0.24285 Iteration 1 RMS(Cart)= 0.02901760 RMS(Int)= 0.00034594 Iteration 2 RMS(Cart)= 0.00049444 RMS(Int)= 0.00001072 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001072 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00005 0.00006 0.00001 0.00007 2.03048 R2 2.02830 -0.00001 0.00003 -0.00006 -0.00003 2.02827 R3 2.48578 0.00027 0.00031 -0.00014 0.00017 2.48595 R4 2.03472 0.00012 0.00014 0.00004 0.00018 2.03490 R5 2.84976 -0.00025 0.00039 -0.00118 -0.00079 2.84896 R6 2.05012 -0.00018 -0.00057 0.00047 -0.00010 2.05002 R7 2.05286 0.00042 0.00026 0.00052 0.00077 2.05363 R8 2.94145 -0.00242 -0.00195 -0.00378 -0.00573 2.93572 R9 2.05286 0.00042 0.00026 0.00052 0.00077 2.05363 R10 2.05012 -0.00018 -0.00057 0.00047 -0.00010 2.05002 R11 2.84976 -0.00025 0.00039 -0.00118 -0.00079 2.84896 R12 2.03472 0.00012 0.00014 0.00004 0.00018 2.03490 R13 2.48578 0.00027 0.00031 -0.00014 0.00017 2.48595 R14 2.03041 0.00005 0.00006 0.00001 0.00007 2.03048 R15 2.02830 -0.00001 0.00003 -0.00006 -0.00003 2.02827 A1 2.02999 -0.00002 0.00009 -0.00024 -0.00015 2.02984 A2 2.12627 0.00005 -0.00008 0.00035 0.00027 2.12654 A3 2.12691 -0.00002 0.00000 -0.00011 -0.00011 2.12680 A4 2.08918 0.00001 0.00000 0.00010 0.00011 2.08929 A5 2.18145 0.00008 -0.00100 0.00174 0.00076 2.18220 A6 2.01256 -0.00009 0.00097 -0.00184 -0.00087 2.01169 A7 1.92223 0.00044 0.00072 -0.00266 -0.00190 1.92033 A8 1.90297 0.00061 0.00246 0.00228 0.00473 1.90770 A9 1.95957 -0.00131 -0.00382 0.00057 -0.00324 1.95632 A10 1.87557 -0.00011 0.00093 0.00008 0.00101 1.87659 A11 1.91565 -0.00017 -0.00320 -0.00044 -0.00364 1.91200 A12 1.88555 0.00060 0.00314 0.00024 0.00337 1.88892 A13 1.88555 0.00060 0.00314 0.00024 0.00337 1.88892 A14 1.91565 -0.00017 -0.00320 -0.00044 -0.00364 1.91200 A15 1.95957 -0.00131 -0.00382 0.00057 -0.00324 1.95632 A16 1.87557 -0.00011 0.00093 0.00008 0.00101 1.87659 A17 1.90297 0.00061 0.00246 0.00228 0.00473 1.90770 A18 1.92223 0.00044 0.00072 -0.00266 -0.00190 1.92033 A19 2.01256 -0.00009 0.00097 -0.00184 -0.00087 2.01169 A20 2.18145 0.00008 -0.00100 0.00174 0.00076 2.18220 A21 2.08918 0.00001 0.00000 0.00010 0.00011 2.08929 A22 2.12627 0.00005 -0.00008 0.00035 0.00027 2.12654 A23 2.12691 -0.00002 0.00000 -0.00011 -0.00011 2.12680 A24 2.02999 -0.00002 0.00009 -0.00024 -0.00015 2.02984 D1 -3.14126 -0.00015 -0.00027 -0.00379 -0.00406 3.13786 D2 0.00084 -0.00008 0.00413 -0.00733 -0.00320 -0.00235 D3 0.00618 -0.00028 -0.00241 -0.00381 -0.00622 -0.00004 D4 -3.13490 -0.00021 0.00199 -0.00735 -0.00536 -3.14026 D5 -0.06538 0.00050 -0.00963 0.03055 0.02091 -0.04447 D6 -2.11934 0.00001 -0.01268 0.03065 0.01797 -2.10136 D7 2.07500 -0.00032 -0.01582 0.02846 0.01264 2.08764 D8 3.07670 0.00057 -0.00540 0.02715 0.02174 3.09844 D9 1.02275 0.00008 -0.00845 0.02725 0.01880 1.04155 D10 -1.06610 -0.00025 -0.01159 0.02506 0.01347 -1.05263 D11 2.97101 0.00035 0.02221 0.01537 0.03759 3.00861 D12 0.93090 0.00024 0.02109 0.01538 0.03647 0.96738 D13 -1.21319 0.00071 0.02497 0.01872 0.04372 -1.16947 D14 -1.16808 -0.00012 0.01833 0.01203 0.03035 -1.13773 D15 3.07500 -0.00023 0.01721 0.01204 0.02923 3.10423 D16 0.93090 0.00024 0.02109 0.01538 0.03647 0.96738 D17 0.87203 -0.00001 0.01945 0.01202 0.03147 0.90350 D18 -1.16808 -0.00012 0.01833 0.01203 0.03035 -1.13773 D19 2.97101 0.00035 0.02221 0.01537 0.03759 3.00861 D20 -1.06610 -0.00025 -0.01159 0.02506 0.01347 -1.05263 D21 2.07500 -0.00032 -0.01582 0.02846 0.01264 2.08764 D22 1.02275 0.00008 -0.00845 0.02725 0.01880 1.04155 D23 -2.11934 0.00001 -0.01268 0.03065 0.01797 -2.10136 D24 3.07670 0.00057 -0.00540 0.02715 0.02174 3.09844 D25 -0.06538 0.00050 -0.00963 0.03055 0.02091 -0.04447 D26 0.00084 -0.00008 0.00413 -0.00733 -0.00320 -0.00235 D27 -3.13490 -0.00021 0.00199 -0.00735 -0.00536 -3.14026 D28 -3.14126 -0.00015 -0.00027 -0.00379 -0.00406 3.13786 D29 0.00618 -0.00028 -0.00241 -0.00381 -0.00622 -0.00004 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.110872 0.001800 NO RMS Displacement 0.028974 0.001200 NO Predicted change in Energy=-6.737595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298184 -2.233335 1.522756 2 1 0 -3.210443 -1.768149 2.487337 3 1 0 -4.258761 -2.645625 1.279203 4 6 0 -2.283244 -2.297511 0.688281 5 1 0 -2.408618 -2.774919 -0.268751 6 6 0 -0.906212 -1.745449 0.956399 7 1 0 -0.886663 -1.247714 1.920102 8 1 0 -0.662969 -1.003864 0.200173 9 6 0 0.183884 -2.851710 0.920468 10 1 0 1.157011 -2.372220 0.984549 11 1 0 0.139320 -3.374558 -0.029000 12 6 0 0.035177 -3.831292 2.056771 13 1 0 0.109037 -3.405596 3.043116 14 6 0 -0.172552 -5.122867 1.918027 15 1 0 -0.255271 -5.583011 0.950588 16 1 0 -0.272109 -5.774813 2.764824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 H 1.073317 1.824423 0.000000 4 C 1.315511 2.092014 2.091181 0.000000 5 H 2.072230 3.041797 2.415762 1.076823 0.000000 6 C 2.506057 2.766544 3.486274 1.507607 2.195000 7 H 2.635292 2.447971 3.706204 2.137731 3.072423 8 H 3.194555 3.507830 4.097487 2.130039 2.530576 9 C 3.587470 3.892382 4.461867 2.539246 2.853280 10 H 4.489735 4.658104 5.430668 3.453797 3.800873 11 H 3.940403 4.487027 4.646058 2.746515 2.628505 12 C 3.734961 3.869883 4.521982 3.098439 3.534984 13 H 3.910863 3.742870 4.771436 3.534984 4.207708 14 C 4.274952 4.561472 4.820988 3.734961 3.910863 15 H 4.561472 5.064367 4.976360 3.869883 3.742870 16 H 4.820988 4.976360 5.281314 4.521982 4.771436 6 7 8 9 10 6 C 0.000000 7 H 1.084825 0.000000 8 H 1.086735 1.751473 0.000000 9 C 1.553517 2.172129 2.156507 0.000000 10 H 2.156507 2.513241 2.408313 1.086735 0.000000 11 H 2.172129 3.061880 2.513241 1.084825 1.751473 12 C 2.539246 2.746515 3.453797 1.507607 2.130039 13 H 2.853280 2.628505 3.800873 2.195000 2.530576 14 C 3.587470 3.940403 4.489735 2.506057 3.194555 15 H 3.892382 4.487027 4.658104 2.766544 3.507830 16 H 4.461867 4.646058 5.430668 3.486274 4.097487 11 12 13 14 15 11 H 0.000000 12 C 2.137731 0.000000 13 H 3.072423 1.076823 0.000000 14 C 2.635292 1.315511 2.072230 0.000000 15 H 2.447971 2.092014 3.041797 1.074483 0.000000 16 H 3.706204 2.091181 2.415762 1.073317 1.824423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150753 2.132153 -1.016765 2 1 0 -1.221800 2.217917 -1.012931 3 1 0 0.362173 2.615702 -1.826145 4 6 0 0.495644 1.467794 -0.083295 5 1 0 1.569664 1.400842 -0.122623 6 6 0 -0.150753 0.761989 1.081562 7 1 0 -1.223879 0.919727 1.062463 8 1 0 0.225312 1.182889 2.010223 9 6 0 0.150753 -0.761989 1.081562 10 1 0 -0.225312 -1.182889 2.010223 11 1 0 1.223879 -0.919727 1.062463 12 6 0 -0.495644 -1.467794 -0.083295 13 1 0 -1.569664 -1.400842 -0.122623 14 6 0 0.150753 -2.132153 -1.016765 15 1 0 1.221800 -2.217917 -1.012931 16 1 0 -0.362173 -2.615702 -1.826145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5879306 2.2433191 1.8086315 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9866343204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.007950 Ang= 0.91 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691597762 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000041895 0.000091574 0.000015737 2 1 -0.000012717 0.000042320 0.000026691 3 1 0.000018322 -0.000006186 -0.000008344 4 6 0.000051674 -0.000075958 -0.000150925 5 1 -0.000015671 -0.000239384 0.000037430 6 6 0.000464870 -0.000334414 0.000035605 7 1 0.000192761 -0.000068513 0.000049871 8 1 -0.000209025 0.000168309 0.000036872 9 6 -0.000371454 0.000428192 -0.000088761 10 1 0.000156660 -0.000220877 -0.000007075 11 1 -0.000110750 0.000150840 -0.000096537 12 6 0.000000912 0.000128747 0.000121003 13 1 -0.000222180 0.000000613 0.000097913 14 6 0.000077132 -0.000056201 -0.000035787 15 1 0.000025223 -0.000029766 -0.000033807 16 1 -0.000003860 0.000020704 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464870 RMS 0.000151464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000614276 RMS 0.000130964 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.24D-05 DEPred=-6.74D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7097D-01 Trust test= 1.37D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00189 0.00414 0.00649 0.01718 0.01720 Eigenvalues --- 0.03196 0.03199 0.03199 0.03295 0.04119 Eigenvalues --- 0.04969 0.05425 0.05551 0.09223 0.09518 Eigenvalues --- 0.12730 0.12761 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21892 0.21967 Eigenvalues --- 0.22000 0.22859 0.28664 0.31463 0.31777 Eigenvalues --- 0.35175 0.35320 0.35559 0.35709 0.36352 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.12277380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90237 -0.78831 -0.11405 Iteration 1 RMS(Cart)= 0.05326492 RMS(Int)= 0.00126263 Iteration 2 RMS(Cart)= 0.00165130 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000799 ClnCor: largest displacement from symmetrization is 4.23D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 0.00004 0.00003 0.00017 0.00020 2.03068 R2 2.02827 -0.00001 -0.00004 -0.00006 -0.00010 2.02818 R3 2.48595 0.00006 0.00001 -0.00001 0.00000 2.48595 R4 2.03490 0.00007 0.00010 0.00028 0.00038 2.03528 R5 2.84896 0.00008 -0.00090 0.00079 -0.00011 2.84886 R6 2.05002 0.00002 0.00018 0.00033 0.00051 2.05053 R7 2.05363 0.00004 0.00058 -0.00023 0.00035 2.05398 R8 2.93572 -0.00061 -0.00425 -0.00099 -0.00524 2.93048 R9 2.05363 0.00004 0.00058 -0.00023 0.00035 2.05398 R10 2.05002 0.00002 0.00018 0.00033 0.00051 2.05053 R11 2.84896 0.00008 -0.00090 0.00079 -0.00011 2.84886 R12 2.03490 0.00007 0.00010 0.00028 0.00038 2.03528 R13 2.48595 0.00006 0.00001 -0.00001 0.00000 2.48595 R14 2.03048 0.00004 0.00003 0.00017 0.00020 2.03068 R15 2.02827 -0.00001 -0.00004 -0.00006 -0.00010 2.02818 A1 2.02984 0.00001 -0.00017 0.00011 -0.00007 2.02977 A2 2.12654 0.00002 0.00028 0.00017 0.00045 2.12698 A3 2.12680 -0.00003 -0.00010 -0.00028 -0.00038 2.12642 A4 2.08929 -0.00001 0.00010 -0.00041 -0.00031 2.08897 A5 2.18220 -0.00012 0.00115 -0.00114 0.00001 2.18221 A6 2.01169 0.00013 -0.00124 0.00154 0.00030 2.01200 A7 1.92033 0.00018 -0.00205 0.00193 -0.00015 1.92018 A8 1.90770 0.00001 0.00311 -0.00297 0.00015 1.90786 A9 1.95632 -0.00033 -0.00113 -0.00027 -0.00141 1.95491 A10 1.87659 -0.00007 0.00047 -0.00113 -0.00065 1.87594 A11 1.91200 -0.00004 -0.00178 0.00088 -0.00092 1.91109 A12 1.88892 0.00026 0.00156 0.00148 0.00306 1.89197 A13 1.88892 0.00026 0.00156 0.00148 0.00306 1.89197 A14 1.91200 -0.00004 -0.00178 0.00088 -0.00092 1.91109 A15 1.95632 -0.00033 -0.00113 -0.00027 -0.00141 1.95491 A16 1.87659 -0.00007 0.00047 -0.00113 -0.00065 1.87594 A17 1.90770 0.00001 0.00311 -0.00297 0.00015 1.90786 A18 1.92033 0.00018 -0.00205 0.00193 -0.00015 1.92018 A19 2.01169 0.00013 -0.00124 0.00154 0.00030 2.01200 A20 2.18220 -0.00012 0.00115 -0.00114 0.00001 2.18221 A21 2.08929 -0.00001 0.00010 -0.00041 -0.00031 2.08897 A22 2.12654 0.00002 0.00028 0.00017 0.00045 2.12698 A23 2.12680 -0.00003 -0.00010 -0.00028 -0.00038 2.12642 A24 2.02984 0.00001 -0.00017 0.00011 -0.00007 2.02977 D1 3.13786 0.00001 -0.00354 0.00144 -0.00209 3.13577 D2 -0.00235 0.00005 -0.00482 0.00409 -0.00073 -0.00308 D3 -0.00004 -0.00001 -0.00448 0.00200 -0.00248 -0.00252 D4 -3.14026 0.00003 -0.00577 0.00465 -0.00112 -3.14137 D5 -0.04447 0.00015 0.02339 0.02744 0.05083 0.00636 D6 -2.10136 0.00013 0.02217 0.02944 0.05162 -2.04975 D7 2.08764 0.00001 0.01884 0.02975 0.04858 2.13622 D8 3.09844 0.00019 0.02215 0.02999 0.05214 -3.13260 D9 1.04155 0.00016 0.02093 0.03199 0.05292 1.09448 D10 -1.05263 0.00004 0.01760 0.03229 0.04989 -1.00274 D11 3.00861 0.00007 0.02349 0.02123 0.04471 3.05332 D12 0.96738 0.00003 0.02301 0.02125 0.04426 1.01164 D13 -1.16947 0.00005 0.02772 0.01835 0.04606 -1.12342 D14 -1.13773 0.00006 0.01878 0.02413 0.04292 -1.09481 D15 3.10423 0.00002 0.01829 0.02415 0.04246 -3.13650 D16 0.96738 0.00003 0.02301 0.02125 0.04426 1.01164 D17 0.90350 0.00010 0.01926 0.02411 0.04337 0.94687 D18 -1.13773 0.00006 0.01878 0.02413 0.04292 -1.09481 D19 3.00861 0.00007 0.02349 0.02123 0.04471 3.05332 D20 -1.05263 0.00004 0.01760 0.03229 0.04989 -1.00274 D21 2.08764 0.00001 0.01884 0.02975 0.04858 2.13622 D22 1.04155 0.00016 0.02093 0.03199 0.05292 1.09448 D23 -2.10136 0.00013 0.02217 0.02944 0.05162 -2.04975 D24 3.09844 0.00019 0.02215 0.02999 0.05214 -3.13260 D25 -0.04447 0.00015 0.02339 0.02744 0.05083 0.00636 D26 -0.00235 0.00005 -0.00482 0.00409 -0.00073 -0.00308 D27 -3.14026 0.00003 -0.00577 0.00465 -0.00112 -3.14137 D28 3.13786 0.00001 -0.00354 0.00144 -0.00209 3.13577 D29 -0.00004 -0.00001 -0.00448 0.00200 -0.00248 -0.00252 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.195241 0.001800 NO RMS Displacement 0.052980 0.001200 NO Predicted change in Energy=-4.445359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306066 -2.191243 1.533221 2 1 0 -3.223051 -1.664832 2.466358 3 1 0 -4.266712 -2.614556 1.309920 4 6 0 -2.286003 -2.313380 0.711564 5 1 0 -2.407025 -2.853211 -0.212510 6 6 0 -0.908661 -1.749703 0.952201 7 1 0 -0.880038 -1.233487 1.906210 8 1 0 -0.678522 -1.020790 0.179466 9 6 0 0.182619 -2.851185 0.926780 10 1 0 1.154755 -2.373172 1.015389 11 1 0 0.157410 -3.363974 -0.029172 12 6 0 0.010539 -3.842925 2.049078 13 1 0 0.013940 -3.421170 3.040082 14 6 0 -0.140293 -5.140488 1.893691 15 1 0 -0.154269 -5.597593 0.921269 16 1 0 -0.259217 -5.800922 2.731295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073265 1.824432 0.000000 4 C 1.315510 2.092361 2.090920 0.000000 5 H 2.072210 3.042117 2.415199 1.077022 0.000000 6 C 2.506012 2.766998 3.486036 1.507551 2.195308 7 H 2.634773 2.447353 3.705735 2.137776 3.073137 8 H 3.179088 3.481277 4.085722 2.130238 2.549340 9 C 3.601974 3.921265 4.472062 2.535675 2.829177 10 H 4.494460 4.666073 5.434824 3.454663 3.797953 11 H 3.976435 4.532358 4.682697 2.760924 2.621225 12 C 3.740860 3.921010 4.511111 3.066359 3.455276 13 H 3.847829 3.727197 4.687011 3.455276 4.094265 14 C 4.341670 4.680975 4.873239 3.740860 3.847829 15 H 4.680975 5.222196 5.095267 3.921010 3.727197 16 H 4.873239 5.095267 5.313497 4.511111 4.687011 6 7 8 9 10 6 C 0.000000 7 H 1.085095 0.000000 8 H 1.086921 1.751426 0.000000 9 C 1.550742 2.169209 2.156476 0.000000 10 H 2.156476 2.496562 2.426646 1.086921 0.000000 11 H 2.169209 3.059571 2.496562 1.085095 1.751426 12 C 2.535675 2.760924 3.454663 1.507551 2.130238 13 H 2.829177 2.621225 3.797953 2.195308 2.549340 14 C 3.601974 3.976435 4.494460 2.506012 3.179088 15 H 3.921265 4.532358 4.666073 2.766998 3.481277 16 H 4.472062 4.682697 5.434824 3.486036 4.085722 11 12 13 14 15 11 H 0.000000 12 C 2.137776 0.000000 13 H 3.073137 1.077022 0.000000 14 C 2.634773 1.315510 2.072210 0.000000 15 H 2.447353 2.092361 3.042117 1.074590 0.000000 16 H 3.705735 2.090920 2.415199 1.073265 1.824432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128487 2.167029 -0.997037 2 1 0 -1.190237 2.324041 -0.944327 3 1 0 0.380210 2.629402 -1.821256 4 6 0 0.512065 1.445140 -0.103093 5 1 0 1.576299 1.306151 -0.192894 6 6 0 -0.128487 0.764651 1.079844 7 1 0 -1.197230 0.952305 1.082450 8 1 0 0.278389 1.180954 1.997743 9 6 0 0.128487 -0.764651 1.079844 10 1 0 -0.278389 -1.180954 1.997743 11 1 0 1.197230 -0.952305 1.082450 12 6 0 -0.512065 -1.445140 -0.103093 13 1 0 -1.576299 -1.306151 -0.192894 14 6 0 0.128487 -2.167029 -0.997037 15 1 0 1.190237 -2.324041 -0.944327 16 1 0 -0.380210 -2.629402 -1.821256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6757830 2.2161300 1.7976763 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9505421238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 0.008601 Ang= 0.99 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691657772 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000096950 0.000135746 0.000072266 2 1 0.000005059 0.000020284 -0.000020092 3 1 -0.000019088 0.000000775 -0.000002432 4 6 -0.000152415 -0.000324475 -0.000283636 5 1 -0.000024298 0.000050917 0.000089733 6 6 0.000115555 0.000423718 0.000365812 7 1 -0.000067104 -0.000010652 -0.000093652 8 1 0.000015300 0.000025138 0.000045547 9 6 0.000169883 -0.000137176 -0.000528234 10 1 -0.000002761 -0.000012551 -0.000052682 11 1 0.000046082 -0.000010451 0.000105615 12 6 -0.000119292 0.000051716 0.000438245 13 1 0.000003501 -0.000071794 -0.000077899 14 6 0.000095406 -0.000137296 -0.000071387 15 1 0.000026554 0.000011452 0.000002103 16 1 0.000004569 -0.000015350 0.000010694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528234 RMS 0.000157783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000388760 RMS 0.000101295 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= -6.00D-05 DEPred=-4.45D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4853D-01 6.6217D-01 Trust test= 1.35D+00 RLast= 2.21D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00358 0.00649 0.01718 0.01763 Eigenvalues --- 0.03199 0.03199 0.03206 0.03368 0.04126 Eigenvalues --- 0.04785 0.05421 0.05488 0.09214 0.09363 Eigenvalues --- 0.12754 0.13063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16154 0.21963 0.22000 Eigenvalues --- 0.22483 0.22727 0.28745 0.31463 0.32673 Eigenvalues --- 0.35175 0.35375 0.35559 0.35620 0.36356 Eigenvalues --- 0.36421 0.36657 0.36659 0.36805 0.36807 Eigenvalues --- 0.62914 0.62993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.05390061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34796 -0.27482 0.04179 -0.11494 Iteration 1 RMS(Cart)= 0.02606392 RMS(Int)= 0.00023428 Iteration 2 RMS(Cart)= 0.00034431 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000342 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00001 0.00005 -0.00001 0.00003 2.03071 R2 2.02818 0.00002 -0.00005 0.00008 0.00003 2.02821 R3 2.48595 0.00013 -0.00013 0.00042 0.00029 2.48624 R4 2.03528 -0.00010 0.00008 -0.00033 -0.00025 2.03502 R5 2.84886 0.00033 -0.00028 0.00143 0.00115 2.85001 R6 2.05053 -0.00009 0.00044 -0.00062 -0.00018 2.05036 R7 2.05398 -0.00001 0.00006 0.00013 0.00019 2.05417 R8 2.93048 0.00039 -0.00132 0.00086 -0.00046 2.93002 R9 2.05398 -0.00001 0.00006 0.00013 0.00019 2.05417 R10 2.05053 -0.00009 0.00044 -0.00062 -0.00018 2.05036 R11 2.84886 0.00033 -0.00028 0.00143 0.00115 2.85001 R12 2.03528 -0.00010 0.00008 -0.00033 -0.00025 2.03502 R13 2.48595 0.00013 -0.00013 0.00042 0.00029 2.48624 R14 2.03068 -0.00001 0.00005 -0.00001 0.00003 2.03071 R15 2.02818 0.00002 -0.00005 0.00008 0.00003 2.02821 A1 2.02977 0.00001 -0.00008 0.00006 -0.00002 2.02976 A2 2.12698 -0.00002 0.00021 -0.00021 0.00000 2.12699 A3 2.12642 0.00002 -0.00014 0.00015 0.00001 2.12644 A4 2.08897 0.00003 -0.00010 0.00016 0.00006 2.08903 A5 2.18221 -0.00013 0.00053 -0.00103 -0.00051 2.18170 A6 2.01200 0.00010 -0.00042 0.00088 0.00045 2.01245 A7 1.92018 -0.00009 -0.00053 -0.00004 -0.00058 1.91959 A8 1.90786 -0.00004 -0.00077 0.00079 0.00002 1.90788 A9 1.95491 0.00016 0.00108 -0.00058 0.00050 1.95540 A10 1.87594 0.00000 -0.00059 -0.00010 -0.00069 1.87525 A11 1.91109 0.00007 0.00093 -0.00006 0.00087 1.91196 A12 1.89197 -0.00011 -0.00018 0.00001 -0.00016 1.89181 A13 1.89197 -0.00011 -0.00018 0.00001 -0.00016 1.89181 A14 1.91109 0.00007 0.00093 -0.00006 0.00087 1.91196 A15 1.95491 0.00016 0.00108 -0.00058 0.00050 1.95540 A16 1.87594 0.00000 -0.00059 -0.00010 -0.00069 1.87525 A17 1.90786 -0.00004 -0.00077 0.00079 0.00002 1.90788 A18 1.92018 -0.00009 -0.00053 -0.00004 -0.00058 1.91959 A19 2.01200 0.00010 -0.00042 0.00088 0.00045 2.01245 A20 2.18221 -0.00013 0.00053 -0.00103 -0.00051 2.18170 A21 2.08897 0.00003 -0.00010 0.00016 0.00006 2.08903 A22 2.12698 -0.00002 0.00021 -0.00021 0.00000 2.12699 A23 2.12642 0.00002 -0.00014 0.00015 0.00001 2.12644 A24 2.02977 0.00001 -0.00008 0.00006 -0.00002 2.02976 D1 3.13577 0.00005 -0.00090 0.00283 0.00193 3.13770 D2 -0.00308 -0.00001 -0.00244 -0.00042 -0.00286 -0.00595 D3 -0.00252 0.00003 -0.00018 0.00058 0.00040 -0.00212 D4 -3.14137 -0.00004 -0.00172 -0.00267 -0.00439 3.13742 D5 0.00636 0.00001 0.02377 0.00534 0.02911 0.03547 D6 -2.04975 0.00009 0.02528 0.00501 0.03028 -2.01946 D7 2.13622 0.00015 0.02532 0.00484 0.03016 2.16638 D8 -3.13260 -0.00005 0.02229 0.00222 0.02451 -3.10809 D9 1.09448 0.00003 0.02379 0.00189 0.02568 1.12016 D10 -1.00274 0.00009 0.02383 0.00172 0.02555 -0.97719 D11 3.05332 -0.00004 0.00780 0.00005 0.00785 3.06117 D12 1.01164 -0.00002 0.00809 0.00020 0.00829 1.01993 D13 -1.12342 -0.00006 0.00741 0.00068 0.00808 -1.11534 D14 -1.09481 0.00000 0.00848 -0.00042 0.00806 -1.08676 D15 -3.13650 0.00003 0.00877 -0.00028 0.00850 -3.12800 D16 1.01164 -0.00002 0.00809 0.00020 0.00829 1.01993 D17 0.94687 -0.00002 0.00819 -0.00057 0.00762 0.95449 D18 -1.09481 0.00000 0.00848 -0.00042 0.00806 -1.08676 D19 3.05332 -0.00004 0.00780 0.00005 0.00785 3.06117 D20 -1.00274 0.00009 0.02383 0.00172 0.02555 -0.97719 D21 2.13622 0.00015 0.02532 0.00484 0.03016 2.16638 D22 1.09448 0.00003 0.02379 0.00189 0.02568 1.12016 D23 -2.04975 0.00009 0.02528 0.00501 0.03028 -2.01946 D24 -3.13260 -0.00005 0.02229 0.00222 0.02451 -3.10809 D25 0.00636 0.00001 0.02377 0.00534 0.02911 0.03547 D26 -0.00308 -0.00001 -0.00244 -0.00042 -0.00286 -0.00595 D27 -3.14137 -0.00004 -0.00172 -0.00267 -0.00439 3.13742 D28 3.13577 0.00005 -0.00090 0.00283 0.00193 3.13770 D29 -0.00252 0.00003 -0.00018 0.00058 0.00040 -0.00212 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.102164 0.001800 NO RMS Displacement 0.025976 0.001200 NO Predicted change in Energy=-9.420889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316685 -2.164233 1.531668 2 1 0 -3.236264 -1.613118 2.450680 3 1 0 -4.279356 -2.585013 1.312261 4 6 0 -2.291619 -2.316585 0.721116 5 1 0 -2.410611 -2.878980 -0.189511 6 6 0 -0.912275 -1.753531 0.955479 7 1 0 -0.880386 -1.234841 1.907936 8 1 0 -0.684443 -1.026115 0.180513 9 6 0 0.178236 -2.855385 0.928052 10 1 0 1.150500 -2.378062 1.020132 11 1 0 0.155451 -3.364936 -0.029585 12 6 0 0.003916 -3.852007 2.046490 13 1 0 -0.018966 -3.432034 3.037847 14 6 0 -0.114766 -5.152532 1.886761 15 1 0 -0.100206 -5.608299 0.913702 16 1 0 -0.233122 -5.816962 2.721301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073281 1.824450 0.000000 4 C 1.315661 2.092514 2.091077 0.000000 5 H 2.072267 3.042158 2.415356 1.076889 0.000000 6 C 2.506363 2.766997 3.486530 1.508160 2.196053 7 H 2.634558 2.447004 3.705508 2.137823 3.073119 8 H 3.170114 3.465548 4.078531 2.130863 2.559234 9 C 3.613380 3.939598 4.482281 2.536398 2.819864 10 H 4.501458 4.677104 5.441645 3.455629 3.794162 11 H 3.991857 4.552396 4.698547 2.765998 2.616563 12 C 3.760321 3.959137 4.526675 3.063270 3.431680 13 H 3.840683 3.742223 4.673973 3.431680 4.054834 14 C 4.394121 4.752810 4.926054 3.760321 3.840683 15 H 4.752810 5.306471 5.173432 3.959137 3.742223 16 H 4.926054 5.173432 5.366833 4.526675 4.673973 6 7 8 9 10 6 C 0.000000 7 H 1.085002 0.000000 8 H 1.087020 1.750985 0.000000 9 C 1.550499 2.169565 2.156214 0.000000 10 H 2.156214 2.493922 2.428937 1.087020 0.000000 11 H 2.169565 3.060105 2.493922 1.085002 1.750985 12 C 2.536398 2.765998 3.455629 1.508160 2.130863 13 H 2.819864 2.616563 3.794162 2.196053 2.559234 14 C 3.613380 3.991857 4.501458 2.506363 3.170114 15 H 3.939598 4.552396 4.677104 2.766997 3.465548 16 H 4.482281 4.698547 5.441645 3.486530 4.078531 11 12 13 14 15 11 H 0.000000 12 C 2.137823 0.000000 13 H 3.073119 1.076889 0.000000 14 C 2.634558 1.315661 2.072267 0.000000 15 H 2.447004 2.092514 3.042158 1.074607 0.000000 16 H 3.705508 2.091077 2.415356 1.073281 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126453 2.193418 -0.984770 2 1 0 -1.183151 2.374829 -0.912256 3 1 0 0.379928 2.656384 -1.810102 4 6 0 0.511166 1.443819 -0.111553 5 1 0 1.570355 1.282343 -0.219869 6 6 0 -0.126453 0.764867 1.074622 7 1 0 -1.194419 0.956255 1.081572 8 1 0 0.285054 1.180541 1.990859 9 6 0 0.126453 -0.764867 1.074622 10 1 0 -0.285054 -1.180541 1.990859 11 1 0 1.194419 -0.956255 1.081572 12 6 0 -0.511166 -1.443819 -0.111553 13 1 0 -1.570355 -1.282343 -0.219869 14 6 0 0.126453 -2.193418 -0.984770 15 1 0 1.183151 -2.374829 -0.912256 16 1 0 -0.379928 -2.656384 -1.810102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7505373 2.1853632 1.7832681 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7422657496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001197 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666382 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012211 0.000091995 -0.000000785 2 1 0.000016610 -0.000031636 0.000009560 3 1 0.000014017 -0.000041880 0.000019214 4 6 -0.000122542 0.000027732 -0.000197277 5 1 0.000009574 -0.000013234 0.000050823 6 6 0.000017888 0.000146295 0.000123286 7 1 -0.000020675 -0.000024751 -0.000012130 8 1 -0.000044699 -0.000039271 0.000003936 9 6 0.000063257 -0.000064836 -0.000169459 10 1 -0.000029382 -0.000035097 0.000038218 11 1 -0.000012453 -0.000008505 0.000030980 12 6 0.000137599 -0.000012617 0.000188709 13 1 -0.000037565 -0.000014865 -0.000034896 14 6 0.000077866 -0.000001570 -0.000050472 15 1 -0.000034271 0.000013907 0.000000489 16 1 -0.000047436 0.000008332 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197277 RMS 0.000068166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000164564 RMS 0.000040675 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.61D-06 DEPred=-9.42D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 1.1136D+00 2.9745D-01 Trust test= 9.14D-01 RLast= 9.92D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00337 0.00649 0.01718 0.01845 Eigenvalues --- 0.03199 0.03199 0.03279 0.03379 0.04121 Eigenvalues --- 0.04811 0.05418 0.05514 0.09222 0.09385 Eigenvalues --- 0.12758 0.13163 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16158 0.21962 0.22000 Eigenvalues --- 0.22457 0.22901 0.28698 0.31463 0.32111 Eigenvalues --- 0.35175 0.35366 0.35559 0.35642 0.36356 Eigenvalues --- 0.36372 0.36657 0.36660 0.36805 0.36807 Eigenvalues --- 0.62914 0.63029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.05951131D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81523 0.24158 -0.13485 0.08920 -0.01116 Iteration 1 RMS(Cart)= 0.00360475 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 -0.00001 0.00000 -0.00002 -0.00002 2.03069 R2 2.02821 0.00000 -0.00001 0.00001 0.00001 2.02821 R3 2.48624 -0.00001 -0.00008 0.00008 0.00000 2.48624 R4 2.03502 -0.00004 0.00005 -0.00014 -0.00010 2.03493 R5 2.85001 0.00007 -0.00017 0.00036 0.00018 2.85019 R6 2.05036 -0.00002 0.00010 -0.00019 -0.00010 2.05026 R7 2.05417 -0.00004 -0.00009 0.00001 -0.00008 2.05409 R8 2.93002 0.00016 0.00032 0.00022 0.00054 2.93056 R9 2.05417 -0.00004 -0.00009 0.00001 -0.00008 2.05409 R10 2.05036 -0.00002 0.00010 -0.00019 -0.00010 2.05026 R11 2.85001 0.00007 -0.00017 0.00036 0.00018 2.85019 R12 2.03502 -0.00004 0.00005 -0.00014 -0.00010 2.03493 R13 2.48624 -0.00001 -0.00008 0.00008 0.00000 2.48624 R14 2.03071 -0.00001 0.00000 -0.00002 -0.00002 2.03069 R15 2.02821 0.00000 -0.00001 0.00001 0.00001 2.02821 A1 2.02976 0.00001 0.00001 0.00004 0.00004 2.02980 A2 2.12699 -0.00001 0.00001 -0.00007 -0.00006 2.12693 A3 2.12644 0.00000 -0.00002 0.00003 0.00001 2.12645 A4 2.08903 0.00004 -0.00004 0.00021 0.00017 2.08920 A5 2.18170 -0.00009 0.00008 -0.00043 -0.00035 2.18135 A6 2.01245 0.00005 -0.00004 0.00023 0.00018 2.01263 A7 1.91959 -0.00002 0.00021 -0.00022 0.00000 1.91959 A8 1.90788 -0.00006 -0.00048 0.00013 -0.00034 1.90754 A9 1.95540 0.00007 0.00026 -0.00013 0.00013 1.95554 A10 1.87525 0.00002 -0.00003 0.00027 0.00023 1.87548 A11 1.91196 -0.00001 0.00022 -0.00023 -0.00001 1.91195 A12 1.89181 0.00000 -0.00020 0.00019 -0.00001 1.89180 A13 1.89181 0.00000 -0.00020 0.00019 -0.00001 1.89180 A14 1.91196 -0.00001 0.00022 -0.00023 -0.00001 1.91195 A15 1.95540 0.00007 0.00026 -0.00013 0.00013 1.95554 A16 1.87525 0.00002 -0.00003 0.00027 0.00023 1.87548 A17 1.90788 -0.00006 -0.00048 0.00013 -0.00034 1.90754 A18 1.91959 -0.00002 0.00021 -0.00022 0.00000 1.91959 A19 2.01245 0.00005 -0.00004 0.00023 0.00018 2.01263 A20 2.18170 -0.00009 0.00008 -0.00043 -0.00035 2.18135 A21 2.08903 0.00004 -0.00004 0.00021 0.00017 2.08920 A22 2.12699 -0.00001 0.00001 -0.00007 -0.00006 2.12693 A23 2.12644 0.00000 -0.00002 0.00003 0.00001 2.12645 A24 2.02976 0.00001 0.00001 0.00004 0.00004 2.02980 D1 3.13770 -0.00005 -0.00015 -0.00143 -0.00158 3.13612 D2 -0.00595 -0.00001 0.00055 -0.00048 0.00006 -0.00588 D3 -0.00212 0.00002 0.00038 -0.00026 0.00012 -0.00200 D4 3.13742 0.00006 0.00107 0.00069 0.00176 3.13918 D5 0.03547 -0.00003 -0.00368 0.00052 -0.00316 0.03231 D6 -2.01946 -0.00001 -0.00348 0.00024 -0.00324 -2.02270 D7 2.16638 -0.00001 -0.00307 -0.00001 -0.00308 2.16330 D8 -3.10809 0.00000 -0.00301 0.00143 -0.00158 -3.10967 D9 1.12016 0.00002 -0.00282 0.00116 -0.00166 1.11850 D10 -0.97719 0.00002 -0.00241 0.00091 -0.00150 -0.97869 D11 3.06117 -0.00001 -0.00286 -0.00126 -0.00413 3.05704 D12 1.01993 -0.00003 -0.00283 -0.00157 -0.00440 1.01553 D13 -1.11534 -0.00005 -0.00344 -0.00105 -0.00448 -1.11982 D14 -1.08676 0.00001 -0.00226 -0.00178 -0.00405 -1.09080 D15 -3.12800 -0.00001 -0.00223 -0.00209 -0.00432 -3.13232 D16 1.01993 -0.00003 -0.00283 -0.00157 -0.00440 1.01553 D17 0.95449 0.00002 -0.00229 -0.00148 -0.00377 0.95071 D18 -1.08676 0.00001 -0.00226 -0.00178 -0.00405 -1.09080 D19 3.06117 -0.00001 -0.00286 -0.00126 -0.00413 3.05704 D20 -0.97719 0.00002 -0.00241 0.00091 -0.00150 -0.97869 D21 2.16638 -0.00001 -0.00307 -0.00001 -0.00308 2.16330 D22 1.12016 0.00002 -0.00282 0.00116 -0.00166 1.11850 D23 -2.01946 -0.00001 -0.00348 0.00024 -0.00324 -2.02270 D24 -3.10809 0.00000 -0.00301 0.00143 -0.00158 -3.10967 D25 0.03547 -0.00003 -0.00368 0.00052 -0.00316 0.03231 D26 -0.00595 -0.00001 0.00055 -0.00048 0.00006 -0.00588 D27 3.13742 0.00006 0.00107 0.00069 0.00176 3.13918 D28 3.13770 -0.00005 -0.00015 -0.00143 -0.00158 3.13612 D29 -0.00212 0.00002 0.00038 -0.00026 0.00012 -0.00200 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.012673 0.001800 NO RMS Displacement 0.003607 0.001200 NO Predicted change in Energy=-6.919460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316268 -2.166533 1.530643 2 1 0 -3.235361 -1.619824 2.452227 3 1 0 -4.278682 -2.587449 1.310358 4 6 0 -2.291540 -2.315118 0.718967 5 1 0 -2.410392 -2.874320 -0.193583 6 6 0 -0.912095 -1.753165 0.955987 7 1 0 -0.880996 -1.236454 1.909487 8 1 0 -0.683389 -1.024428 0.182578 9 6 0 0.178278 -2.855529 0.927418 10 1 0 1.150795 -2.378395 1.017299 11 1 0 0.153392 -3.366003 -0.029617 12 6 0 0.006217 -3.851085 2.047285 13 1 0 -0.012996 -3.430482 3.038398 14 6 0 -0.116306 -5.151359 1.888425 15 1 0 -0.106864 -5.607370 0.915430 16 1 0 -0.234387 -5.815119 2.723540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074595 0.000000 3 H 1.073283 1.824468 0.000000 4 C 1.315660 2.092468 2.091086 0.000000 5 H 2.072324 3.042145 2.415500 1.076838 0.000000 6 C 2.506222 2.766601 3.486477 1.508257 2.196223 7 H 2.634220 2.446339 3.705187 2.137870 3.073199 8 H 3.170762 3.466751 4.079345 2.130668 2.558542 9 C 3.612540 3.937631 4.481406 2.536828 2.821030 10 H 4.501450 4.676838 5.441398 3.455818 3.793973 11 H 3.988944 4.548883 4.695205 2.764494 2.615650 12 C 3.760789 3.956049 4.527714 3.066481 3.437377 13 H 3.844801 3.742421 4.678985 3.437377 4.062330 14 C 4.390552 4.745325 4.922720 3.760789 3.844801 15 H 4.745325 5.296202 5.165264 3.956049 3.742421 16 H 4.922720 5.165264 5.363884 4.527714 4.678985 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.086980 1.751061 0.000000 9 C 1.550785 2.169775 2.156429 0.000000 10 H 2.156429 2.495637 2.427801 1.086980 0.000000 11 H 2.169775 3.060238 2.495637 1.084951 1.751061 12 C 2.536828 2.764494 3.455818 1.508257 2.130668 13 H 2.821030 2.615650 3.793973 2.196223 2.558542 14 C 3.612540 3.988944 4.501450 2.506222 3.170762 15 H 3.937631 4.548883 4.676838 2.766601 3.466751 16 H 4.481406 4.695205 5.441398 3.486477 4.079345 11 12 13 14 15 11 H 0.000000 12 C 2.137870 0.000000 13 H 3.073199 1.076838 0.000000 14 C 2.634220 1.315660 2.072324 0.000000 15 H 2.446339 2.092468 3.042145 1.074595 0.000000 16 H 3.705187 2.091086 2.415500 1.073283 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128335 2.191522 -0.985873 2 1 0 -1.186162 2.367585 -0.916895 3 1 0 0.378102 2.655156 -1.810798 4 6 0 0.510225 1.445855 -0.109982 5 1 0 1.570258 1.288379 -0.215390 6 6 0 -0.128335 0.764699 1.074546 7 1 0 -1.196726 0.953473 1.079289 8 1 0 0.280443 1.181061 1.991644 9 6 0 0.128335 -0.764699 1.074546 10 1 0 -0.280443 -1.181061 1.991644 11 1 0 1.196726 -0.953473 1.079289 12 6 0 -0.510225 -1.445855 -0.109982 13 1 0 -1.570258 -1.288379 -0.215390 14 6 0 0.128335 -2.191522 -0.985873 15 1 0 1.186162 -2.367585 -0.916895 16 1 0 -0.378102 -2.655156 -1.810798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452293 2.1863764 1.7837676 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7373151889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000656 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666988 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000016813 -0.000021167 0.000021721 2 1 -0.000002821 0.000014652 -0.000012701 3 1 -0.000003986 0.000009974 -0.000005319 4 6 -0.000018767 -0.000044352 -0.000008075 5 1 -0.000004476 0.000019709 -0.000004535 6 6 0.000016668 0.000048617 0.000019538 7 1 -0.000008342 0.000000739 -0.000000944 8 1 -0.000000441 -0.000014767 0.000004558 9 6 0.000029959 -0.000001811 -0.000046069 10 1 -0.000014878 -0.000000611 0.000004160 11 1 0.000002284 -0.000006821 0.000004392 12 6 -0.000031582 -0.000006192 0.000036725 13 1 0.000019822 -0.000004303 -0.000004197 14 6 -0.000031221 0.000006704 -0.000013523 15 1 0.000019217 0.000001808 0.000003371 16 1 0.000011752 -0.000002178 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048617 RMS 0.000018116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022006 RMS 0.000008990 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.06D-07 DEPred=-6.92D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.57D-02 DXMaxT set to 6.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00145 0.00341 0.00649 0.01718 0.02023 Eigenvalues --- 0.03199 0.03199 0.03380 0.04121 0.04122 Eigenvalues --- 0.04816 0.05418 0.05497 0.09223 0.09391 Eigenvalues --- 0.12758 0.13337 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16161 0.21285 0.21963 Eigenvalues --- 0.22000 0.22998 0.28285 0.31058 0.31463 Eigenvalues --- 0.35159 0.35175 0.35559 0.35620 0.36300 Eigenvalues --- 0.36356 0.36657 0.36658 0.36805 0.36807 Eigenvalues --- 0.62914 0.63024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.72913708D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83939 0.16854 -0.02863 0.01296 0.00774 Iteration 1 RMS(Cart)= 0.00054043 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.20D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03491 R5 2.85019 0.00002 -0.00001 0.00007 0.00005 2.85025 R6 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05409 -0.00001 0.00000 -0.00004 -0.00004 2.05405 R8 2.93056 0.00001 0.00006 0.00002 0.00008 2.93064 R9 2.05409 -0.00001 0.00000 -0.00004 -0.00004 2.05405 R10 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R11 2.85019 0.00002 -0.00001 0.00007 0.00005 2.85025 R12 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03491 R13 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R14 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02980 0.00000 0.00000 0.00002 0.00001 2.02981 A2 2.12693 0.00000 0.00000 -0.00002 -0.00002 2.12690 A3 2.12645 0.00000 0.00001 0.00001 0.00001 2.12647 A4 2.08920 0.00001 -0.00002 0.00007 0.00005 2.08925 A5 2.18135 -0.00002 0.00005 -0.00015 -0.00010 2.18125 A6 2.01263 0.00001 -0.00003 0.00007 0.00005 2.01268 A7 1.91959 0.00000 0.00001 -0.00003 -0.00001 1.91958 A8 1.90754 0.00000 0.00002 -0.00005 -0.00004 1.90750 A9 1.95554 -0.00001 0.00004 -0.00007 -0.00003 1.95550 A10 1.87548 0.00000 -0.00004 0.00011 0.00007 1.87555 A11 1.91195 0.00001 0.00006 0.00000 0.00006 1.91201 A12 1.89180 0.00000 -0.00009 0.00005 -0.00004 1.89176 A13 1.89180 0.00000 -0.00009 0.00005 -0.00004 1.89176 A14 1.91195 0.00001 0.00006 0.00000 0.00006 1.91201 A15 1.95554 -0.00001 0.00004 -0.00007 -0.00003 1.95550 A16 1.87548 0.00000 -0.00004 0.00011 0.00007 1.87555 A17 1.90754 0.00000 0.00002 -0.00005 -0.00004 1.90750 A18 1.91959 0.00000 0.00001 -0.00003 -0.00001 1.91958 A19 2.01263 0.00001 -0.00003 0.00007 0.00005 2.01268 A20 2.18135 -0.00002 0.00005 -0.00015 -0.00010 2.18125 A21 2.08920 0.00001 -0.00002 0.00007 0.00005 2.08925 A22 2.12693 0.00000 0.00000 -0.00002 -0.00002 2.12690 A23 2.12645 0.00000 0.00001 0.00001 0.00001 2.12647 A24 2.02980 0.00000 0.00000 0.00002 0.00001 2.02981 D1 3.13612 0.00002 0.00034 0.00019 0.00054 3.13666 D2 -0.00588 0.00001 0.00001 0.00020 0.00020 -0.00568 D3 -0.00200 0.00000 0.00008 -0.00009 0.00000 -0.00200 D4 3.13918 -0.00002 -0.00025 -0.00008 -0.00034 3.13885 D5 0.03231 0.00000 -0.00048 -0.00002 -0.00050 0.03181 D6 -2.02270 0.00000 -0.00045 -0.00011 -0.00055 -2.02326 D7 2.16330 0.00001 -0.00037 -0.00009 -0.00046 2.16284 D8 -3.10967 -0.00001 -0.00080 -0.00002 -0.00082 -3.11049 D9 1.11850 -0.00001 -0.00077 -0.00010 -0.00087 1.11762 D10 -0.97869 0.00000 -0.00069 -0.00008 -0.00078 -0.97946 D11 3.05704 0.00000 -0.00049 0.00007 -0.00042 3.05662 D12 1.01553 0.00000 -0.00043 -0.00009 -0.00052 1.01501 D13 -1.11982 0.00000 -0.00051 -0.00001 -0.00052 -1.12033 D14 -1.09080 0.00000 -0.00041 -0.00001 -0.00042 -1.09122 D15 -3.13232 0.00000 -0.00034 -0.00017 -0.00052 -3.13283 D16 1.01553 0.00000 -0.00043 -0.00009 -0.00052 1.01501 D17 0.95071 0.00000 -0.00047 0.00015 -0.00033 0.95038 D18 -1.09080 0.00000 -0.00041 -0.00001 -0.00042 -1.09122 D19 3.05704 0.00000 -0.00049 0.00007 -0.00042 3.05662 D20 -0.97869 0.00000 -0.00069 -0.00008 -0.00078 -0.97946 D21 2.16330 0.00001 -0.00037 -0.00009 -0.00046 2.16284 D22 1.11850 -0.00001 -0.00077 -0.00010 -0.00087 1.11762 D23 -2.02270 0.00000 -0.00045 -0.00011 -0.00055 -2.02326 D24 -3.10967 -0.00001 -0.00080 -0.00002 -0.00082 -3.11049 D25 0.03231 0.00000 -0.00048 -0.00002 -0.00050 0.03181 D26 -0.00588 0.00001 0.00001 0.00020 0.00020 -0.00568 D27 3.13918 -0.00002 -0.00025 -0.00008 -0.00034 3.13885 D28 3.13612 0.00002 0.00034 0.00019 0.00054 3.13666 D29 -0.00200 0.00000 0.00008 -0.00009 0.00000 -0.00200 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002192 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-3.904560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316179 -2.166996 1.530580 2 1 0 -3.235204 -1.620698 2.452396 3 1 0 -4.278693 -2.587536 1.310011 4 6 0 -2.291545 -2.315055 0.718701 5 1 0 -2.410512 -2.873419 -0.194336 6 6 0 -0.912106 -1.753146 0.956045 7 1 0 -0.881167 -1.236620 1.909646 8 1 0 -0.683294 -1.024326 0.182775 9 6 0 0.178268 -2.855569 0.927372 10 1 0 1.150773 -2.378424 1.017061 11 1 0 0.153196 -3.366205 -0.029567 12 6 0 0.006402 -3.850966 2.047449 13 1 0 -0.011836 -3.430339 3.038559 14 6 0 -0.116687 -5.151189 1.888653 15 1 0 -0.107721 -5.607199 0.915659 16 1 0 -0.234291 -5.814947 2.723838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073284 1.824470 0.000000 4 C 1.315654 2.092445 2.091089 0.000000 5 H 2.072342 3.042140 2.415552 1.076829 0.000000 6 C 2.506179 2.766477 3.486461 1.508286 2.196272 7 H 2.634117 2.446136 3.705094 2.137881 3.073231 8 H 3.170860 3.466854 4.079360 2.130649 2.558250 9 C 3.612360 3.937308 4.481379 2.536863 2.821406 10 H 4.501340 4.676658 5.441384 3.455805 3.794109 11 H 3.988574 4.548427 4.694937 2.764340 2.615834 12 C 3.760645 3.955514 4.527926 3.066783 3.438412 13 H 3.845610 3.742791 4.680199 3.438412 4.063917 14 C 4.389803 4.744188 4.922341 3.760645 3.845610 15 H 4.744188 5.294799 5.164386 3.955514 3.742791 16 H 4.922341 5.164386 5.363979 4.527926 4.680199 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086959 1.751087 0.000000 9 C 1.550830 2.169852 2.156424 0.000000 10 H 2.156424 2.495837 2.427636 1.086959 0.000000 11 H 2.169852 3.060324 2.495837 1.084947 1.751087 12 C 2.536863 2.764340 3.455805 1.508286 2.130649 13 H 2.821406 2.615834 3.794109 2.196272 2.558250 14 C 3.612360 3.988574 4.501340 2.506179 3.170860 15 H 3.937308 4.548427 4.676658 2.766477 3.466854 16 H 4.481379 4.694937 5.441384 3.486461 4.079360 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 3.073231 1.076829 0.000000 14 C 2.634117 1.315654 2.072342 0.000000 15 H 2.446136 2.092445 3.042140 1.074590 0.000000 16 H 3.705094 2.091089 2.415552 1.073284 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128538 2.191135 -0.986074 2 1 0 -1.186472 2.366645 -0.917407 3 1 0 0.377951 2.655225 -1.810712 4 6 0 0.510174 1.446033 -0.109822 5 1 0 1.570396 1.289461 -0.214575 6 6 0 -0.128538 0.764687 1.074552 7 1 0 -1.196965 0.953242 1.079031 8 1 0 0.279987 1.181085 1.991721 9 6 0 0.128538 -0.764687 1.074552 10 1 0 -0.279987 -1.181085 1.991721 11 1 0 1.196965 -0.953242 1.079031 12 6 0 -0.510174 -1.446033 -0.109822 13 1 0 -1.570396 -1.289461 -0.214575 14 6 0 0.128538 -2.191135 -0.986074 15 1 0 1.186472 -2.366645 -0.917407 16 1 0 -0.377951 -2.655225 -1.810712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443322 2.1866427 1.7839178 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7377067835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III ( The opt. post IRC)\ConformerMatchforPostIRCCalc_Gauche2conformer_HF312G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004830 0.000005876 -0.000001359 2 1 0.000000622 -0.000001608 0.000000533 3 1 -0.000000537 -0.000001647 0.000002151 4 6 -0.000004726 -0.000007439 -0.000000374 5 1 0.000000929 0.000001288 0.000000597 6 6 0.000009512 0.000003518 0.000000190 7 1 -0.000000740 -0.000001404 -0.000001992 8 1 0.000000992 -0.000000097 -0.000000265 9 6 0.000001584 0.000007621 -0.000006504 10 1 -0.000000095 0.000000998 -0.000000245 11 1 -0.000000132 0.000000529 0.000002488 12 6 -0.000005552 -0.000002878 0.000006222 13 1 0.000000685 0.000000333 -0.000001515 14 6 0.000006411 -0.000004290 0.000000460 15 1 -0.000001733 0.000000492 0.000000099 16 1 -0.000002392 -0.000001293 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009512 RMS 0.000003302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008885 RMS 0.000002100 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.27D-08 DEPred=-3.90D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 2.91D-03 DXMaxT set to 6.62D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00161 0.00345 0.00649 0.01718 0.01999 Eigenvalues --- 0.03199 0.03199 0.03369 0.04121 0.04722 Eigenvalues --- 0.04922 0.05418 0.05430 0.09222 0.09392 Eigenvalues --- 0.12758 0.13289 0.15893 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16157 0.20525 0.21963 Eigenvalues --- 0.22000 0.22944 0.28276 0.30178 0.31463 Eigenvalues --- 0.35127 0.35175 0.35559 0.35691 0.36289 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36808 Eigenvalues --- 0.62914 0.63221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.21086532D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92554 0.06551 0.01447 -0.00451 -0.00102 Iteration 1 RMS(Cart)= 0.00031555 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00000 0.00000 0.00001 2.48623 R4 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R5 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R6 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93064 0.00000 -0.00002 0.00001 -0.00001 2.93063 R9 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R10 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R11 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R12 2.03491 0.00000 0.00000 -0.00001 0.00000 2.03491 R13 2.48623 0.00000 0.00000 0.00000 0.00001 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A4 2.08925 0.00000 -0.00001 0.00002 0.00001 2.08926 A5 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A6 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A7 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91955 A8 1.90750 0.00000 0.00001 0.00000 0.00001 1.90751 A9 1.95550 0.00000 0.00000 0.00001 0.00001 1.95552 A10 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 A11 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A12 1.89176 0.00000 0.00001 -0.00001 0.00000 1.89176 A13 1.89176 0.00000 0.00001 -0.00001 0.00000 1.89176 A14 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A15 1.95550 0.00000 0.00000 0.00001 0.00001 1.95552 A16 1.87555 0.00000 -0.00001 0.00001 0.00000 1.87555 A17 1.90750 0.00000 0.00001 0.00000 0.00001 1.90751 A18 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91955 A19 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A20 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A21 2.08925 0.00000 -0.00001 0.00002 0.00001 2.08926 A22 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13666 0.00000 -0.00002 0.00000 -0.00001 3.13664 D2 -0.00568 0.00000 -0.00003 -0.00004 -0.00007 -0.00575 D3 -0.00200 0.00000 0.00000 0.00007 0.00007 -0.00193 D4 3.13885 0.00000 -0.00002 0.00003 0.00001 3.13886 D5 0.03181 0.00000 0.00028 -0.00001 0.00027 0.03208 D6 -2.02326 0.00000 0.00029 -0.00002 0.00027 -2.02298 D7 2.16284 0.00000 0.00028 -0.00001 0.00027 2.16311 D8 -3.11049 0.00000 0.00026 -0.00005 0.00021 -3.11028 D9 1.11762 0.00000 0.00028 -0.00006 0.00022 1.11784 D10 -0.97946 0.00000 0.00026 -0.00005 0.00021 -0.97925 D11 3.05662 0.00000 0.00016 0.00016 0.00032 3.05693 D12 1.01501 0.00000 0.00017 0.00015 0.00031 1.01532 D13 -1.12033 0.00000 0.00017 0.00016 0.00033 -1.12000 D14 -1.09122 0.00000 0.00016 0.00014 0.00030 -1.09093 D15 -3.13283 0.00000 0.00017 0.00013 0.00030 -3.13254 D16 1.01501 0.00000 0.00017 0.00015 0.00031 1.01532 D17 0.95038 0.00000 0.00014 0.00015 0.00030 0.95068 D18 -1.09122 0.00000 0.00016 0.00014 0.00030 -1.09093 D19 3.05662 0.00000 0.00016 0.00016 0.00032 3.05693 D20 -0.97946 0.00000 0.00026 -0.00005 0.00021 -0.97925 D21 2.16284 0.00000 0.00028 -0.00001 0.00027 2.16311 D22 1.11762 0.00000 0.00028 -0.00006 0.00022 1.11784 D23 -2.02326 0.00000 0.00029 -0.00002 0.00027 -2.02298 D24 -3.11049 0.00000 0.00026 -0.00005 0.00021 -3.11028 D25 0.03181 0.00000 0.00028 -0.00001 0.00027 0.03208 D26 -0.00568 0.00000 -0.00003 -0.00004 -0.00007 -0.00575 D27 3.13885 0.00000 -0.00002 0.00003 0.00001 3.13886 D28 3.13666 0.00000 -0.00002 0.00000 -0.00001 3.13664 D29 -0.00200 0.00000 0.00000 0.00007 0.00007 -0.00193 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.158545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8375 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7054 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9766 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9838 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2915 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0422 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4611 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.55 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.39 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.39 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.55 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0422 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4611 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2915 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9838 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3181 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9766 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7054 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8627 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8375 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7172 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3253 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1148 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8427 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8228 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.9241 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9217 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.2181 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0351 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1191 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 175.1313 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1558 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1905 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.5225 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.498 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1558 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 54.453 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.5225 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1313 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1191 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9217 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.0351 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.9241 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2181 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.8228 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3253 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8427 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7172 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316179 -2.166996 1.530580 2 1 0 -3.235204 -1.620698 2.452396 3 1 0 -4.278693 -2.587536 1.310011 4 6 0 -2.291545 -2.315055 0.718701 5 1 0 -2.410512 -2.873419 -0.194336 6 6 0 -0.912106 -1.753146 0.956045 7 1 0 -0.881167 -1.236620 1.909646 8 1 0 -0.683294 -1.024326 0.182775 9 6 0 0.178268 -2.855569 0.927372 10 1 0 1.150773 -2.378424 1.017061 11 1 0 0.153196 -3.366205 -0.029567 12 6 0 0.006402 -3.850966 2.047449 13 1 0 -0.011836 -3.430339 3.038559 14 6 0 -0.116687 -5.151189 1.888653 15 1 0 -0.107721 -5.607199 0.915659 16 1 0 -0.234291 -5.814947 2.723838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073284 1.824470 0.000000 4 C 1.315654 2.092445 2.091089 0.000000 5 H 2.072342 3.042140 2.415552 1.076829 0.000000 6 C 2.506179 2.766477 3.486461 1.508286 2.196272 7 H 2.634117 2.446136 3.705094 2.137881 3.073231 8 H 3.170860 3.466854 4.079360 2.130649 2.558250 9 C 3.612360 3.937308 4.481379 2.536863 2.821406 10 H 4.501340 4.676658 5.441384 3.455805 3.794109 11 H 3.988574 4.548427 4.694937 2.764340 2.615834 12 C 3.760645 3.955514 4.527926 3.066783 3.438412 13 H 3.845610 3.742791 4.680199 3.438412 4.063917 14 C 4.389803 4.744188 4.922341 3.760645 3.845610 15 H 4.744188 5.294799 5.164386 3.955514 3.742791 16 H 4.922341 5.164386 5.363979 4.527926 4.680199 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086959 1.751087 0.000000 9 C 1.550830 2.169852 2.156424 0.000000 10 H 2.156424 2.495837 2.427636 1.086959 0.000000 11 H 2.169852 3.060324 2.495837 1.084947 1.751087 12 C 2.536863 2.764340 3.455805 1.508286 2.130649 13 H 2.821406 2.615834 3.794109 2.196272 2.558250 14 C 3.612360 3.988574 4.501340 2.506179 3.170860 15 H 3.937308 4.548427 4.676658 2.766477 3.466854 16 H 4.481379 4.694937 5.441384 3.486461 4.079360 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 3.073231 1.076829 0.000000 14 C 2.634117 1.315654 2.072342 0.000000 15 H 2.446136 2.092445 3.042140 1.074590 0.000000 16 H 3.705094 2.091089 2.415552 1.073284 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128538 2.191135 -0.986074 2 1 0 -1.186472 2.366645 -0.917407 3 1 0 0.377951 2.655225 -1.810712 4 6 0 0.510174 1.446033 -0.109822 5 1 0 1.570396 1.289461 -0.214575 6 6 0 -0.128538 0.764687 1.074552 7 1 0 -1.196965 0.953242 1.079031 8 1 0 0.279987 1.181085 1.991721 9 6 0 0.128538 -0.764687 1.074552 10 1 0 -0.279987 -1.181085 1.991721 11 1 0 1.196965 -0.953242 1.079031 12 6 0 -0.510174 -1.446033 -0.109822 13 1 0 -1.570396 -1.289461 -0.214575 14 6 0 0.128538 -2.191135 -0.986074 15 1 0 1.186472 -2.366645 -0.917407 16 1 0 -0.377951 -2.655225 -1.810712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443322 2.1866427 1.7839178 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55354 -0.52380 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36480 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44017 0.50066 0.52804 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94781 1.01702 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23008 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48700 1.62140 1.62822 1.65848 Alpha virt. eigenvalues -- 1.72962 1.76963 1.97845 2.18681 2.25569 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187648 0.399978 0.396374 0.549010 -0.040206 -0.078348 2 H 0.399978 0.471999 -0.021817 -0.055067 0.002328 -0.001964 3 H 0.396374 -0.021817 0.467189 -0.051148 -0.002165 0.002631 4 C 0.549010 -0.055067 -0.051148 5.266745 0.398152 0.267077 5 H -0.040206 0.002328 -0.002165 0.398152 0.461028 -0.041264 6 C -0.078348 -0.001964 0.002631 0.267077 -0.041264 5.458648 7 H 0.001954 0.002358 0.000056 -0.050526 0.002267 0.391221 8 H 0.000534 0.000080 -0.000064 -0.048819 -0.000155 0.387701 9 C 0.000848 0.000001 -0.000071 -0.090302 -0.000404 0.248418 10 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045024 11 H 0.000081 0.000004 0.000001 -0.001259 0.001946 -0.041198 12 C 0.000696 0.000027 0.000006 0.001765 0.000186 -0.090302 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000696 0.000059 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000534 0.000848 -0.000049 0.000081 0.000696 2 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050526 -0.048819 -0.090302 0.003922 -0.001259 0.001765 5 H 0.002267 -0.000155 -0.000404 -0.000024 0.001946 0.000186 6 C 0.391221 0.387701 0.248418 -0.045024 -0.041198 -0.090302 7 H 0.501005 -0.023224 -0.041198 -0.001292 0.002908 -0.001259 8 H -0.023224 0.503818 -0.045024 -0.001410 -0.001292 0.003922 9 C -0.041198 -0.045024 5.458648 0.387701 0.391221 0.267077 10 H -0.001292 -0.001410 0.387701 0.503818 -0.023224 -0.048819 11 H 0.002908 -0.001292 0.391221 -0.023224 0.501005 -0.050526 12 C -0.001259 0.003922 0.267077 -0.048819 -0.050526 5.266745 13 H 0.001946 -0.000024 -0.041264 -0.000155 0.002267 0.398152 14 C 0.000081 -0.000049 -0.078348 0.000534 0.001954 0.549010 15 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055067 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051148 13 14 15 16 1 C 0.000059 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000059 0.000028 0.000001 6 C -0.000404 0.000848 0.000001 -0.000071 7 H 0.001946 0.000081 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078348 -0.001964 0.002631 10 H -0.000155 0.000534 0.000080 -0.000064 11 H 0.002267 0.001954 0.002358 0.000056 12 C 0.398152 0.549010 -0.055067 -0.051148 13 H 0.461028 -0.040206 0.002328 -0.002165 14 C -0.040206 5.187648 0.399978 0.396374 15 H 0.002328 0.399978 0.471999 -0.021817 16 H -0.002165 0.396374 -0.021817 0.467189 Mulliken charges: 1 1 C -0.418520 2 H 0.202046 3 H 0.209003 4 C -0.190464 5 H 0.218203 6 C -0.457969 7 H 0.213698 8 H 0.224005 9 C -0.457969 10 H 0.224005 11 H 0.213698 12 C -0.190464 13 H 0.218203 14 C -0.418520 15 H 0.202046 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007472 4 C 0.027738 6 C -0.020267 9 C -0.020267 12 C 0.027738 14 C -0.007472 Electronic spatial extent (au): = 735.8170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4070 YY= -41.6949 ZZ= -38.3908 XY= -0.7702 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4239 YY= -2.8640 ZZ= 0.4401 XY= -0.7702 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2396 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8918 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1942 XYZ= -0.5185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7667 YYYY= -710.6154 ZZZZ= -250.3089 XXXY= -11.0017 XXXZ= 0.0000 YYYX= -18.4111 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3812 XXZZ= -59.5147 YYZZ= -136.8209 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6542 N-N= 2.187377067835D+02 E-N=-9.757265132822D+02 KE= 2.312793449398D+02 Symmetry A KE= 1.166988714452D+02 Symmetry B KE= 1.145804734946D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RHF|3-21G|C6H10|OI513|17-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-3.316178731,-2.1669962745,1.530580373|H,-3.23520357 66,-1.6206975798,2.4523960807|H,-4.2786932708,-2.5875362494,1.31001124 19|C,-2.2915447327,-2.3150546317,0.7187005033|H,-2.4105123599,-2.87341 92347,-0.1943359396|C,-0.9121056078,-1.7531455006,0.9560447923|H,-0.88 11671011,-1.2366199217,1.9096455541|H,-0.6832944055,-1.0243255573,0.18 27751117|C,0.1782676185,-2.8555687184,0.9273720059|H,1.1507733492,-2.3 784235124,1.0170610865|H,0.1531956184,-3.3662050916,-0.0295669508|C,0. 006402321,-3.8509664212,2.0474488851|H,-0.0118362852,-3.4303389393,3.0 385592457|C,-0.1166867932,-5.1511887385,1.8886533367|H,-0.1077211267,- 5.6071986072,0.9156589612|H,-0.2342908815,-5.8149466594,2.7238380781|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=9.198e-009|RMSF =3.302e-006|Dipole=0.0980315,0.0984108,-0.0557825|Quadrupole=-1.111856 6,-0.2706348,1.3824915,1.1870202,-0.4348607,1.0313564|PG=C02 [X(C6H10) ]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 10:13:23 2015.