Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk 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 -4.03774 -0.86847 1.2574 H -4.39424 0.1404 1.25731 H -4.39457 -1.37276 2.13106 C -2.49774 -0.86873 1.25755 H -2.36348 -0.20698 2.08758 H -1.91849 -0.52181 0.42748 C -1.98466 -2.32075 1.25774 H -2.63159 -3.11486 0.94831 C -4.55108 -1.59443 0. H -3.94279 -2.33711 -0.47255 C -5.77062 -1.29586 -0.51007 H -5.94121 -0.34958 -0.97948 H -6.56563 -2.00886 -0.44316 C -0.71658 -2.59619 1.64848 H 0.11325 -2.24241 1.07304 H -0.5446 -3.16941 2.53546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 97.2062 estimate D2E/DX2 ! ! A8 A(1,4,6) 122.7672 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 122.7671 estimate D2E/DX2 ! ! A12 A(6,4,7) 97.2062 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 51.4381 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -67.3093 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -68.5619 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 172.6907 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.9979 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 171.4381 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 52.6907 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0021 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 146.004 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -33.996 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -93.9961 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 86.0039 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 26.0039 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -153.9961 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 19.4856 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -160.5144 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 132.1784 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -47.8216 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -109.0741 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 70.9259 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -65.7305 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 114.2695 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 114.2695 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -65.7305 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 69.7013 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -110.2987 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -110.2987 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 69.7013 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 -4.037741 -0.868471 1.257405 2 1 0 -4.394236 0.140395 1.257307 3 1 0 -4.394574 -1.372757 2.131056 4 6 0 -2.497741 -0.868734 1.257545 5 1 0 -2.363483 -0.206977 2.087577 6 1 0 -1.918494 -0.521807 0.427476 7 6 0 -1.984656 -2.320747 1.257739 8 1 0 -2.631595 -3.114863 0.948306 9 6 0 -4.551084 -1.594427 0.000000 10 1 0 -3.942786 -2.337106 -0.472549 11 6 0 -5.770615 -1.295864 -0.510068 12 1 0 -5.941209 -0.349579 -0.979475 13 1 0 -6.565633 -2.008864 -0.443155 14 6 0 -0.716577 -2.596189 1.648475 15 1 0 0.113252 -2.242412 1.073040 16 1 0 -0.544602 -3.169409 2.535461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 1.982398 2.221256 2.342277 1.070000 0.000000 6 H 2.302209 2.693776 3.123663 1.070000 1.747303 7 C 2.514810 3.444315 2.732960 1.540000 2.302209 8 H 2.668158 3.714714 2.746257 2.271265 3.134585 9 C 1.540000 2.148263 2.148263 2.514809 3.326950 10 H 2.271265 3.055196 2.812977 2.690259 3.685904 11 C 2.511867 2.660991 2.979084 3.744142 4.420632 12 H 2.982628 2.763403 3.621378 4.138992 4.714581 13 H 3.253097 3.496549 3.427054 4.554121 5.225846 14 C 3.764051 4.600770 3.906064 2.511867 2.934867 15 H 4.376352 5.101880 4.711284 2.956066 3.362514 16 H 4.373759 5.235281 4.267761 3.277336 3.504987 6 7 8 9 10 6 H 0.000000 7 C 1.982398 0.000000 8 H 2.739292 1.070000 0.000000 9 C 2.874678 2.948898 2.625919 0.000000 10 H 2.864107 2.613128 2.083976 1.070000 0.000000 11 C 4.039429 4.302211 3.910123 1.355200 2.103938 12 H 4.265139 4.954286 4.724054 2.107479 2.863727 13 H 4.956333 4.896496 4.316950 2.103938 2.643470 14 C 2.690448 1.355200 2.103938 4.292370 3.869663 15 H 2.739568 2.107479 2.882866 4.829837 4.341573 16 H 3.652531 2.103938 2.622513 4.996101 4.613947 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.647430 6.264995 6.239498 0.000000 15 H 6.166205 6.667244 6.852803 1.070000 0.000000 16 H 6.332190 7.030618 6.817026 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701390 0.812206 0.372512 2 1 0 -1.248290 1.687928 0.091601 3 1 0 -0.588967 0.787864 1.436311 4 6 0 0.688505 0.840462 -0.290053 5 1 0 0.967827 1.823862 0.025863 6 1 0 0.827977 0.752398 -1.347263 7 6 0 1.475651 -0.419898 0.114291 8 1 0 0.955018 -1.276287 0.489042 9 6 0 -1.465965 -0.441403 -0.091697 10 1 0 -0.925382 -1.308672 -0.408736 11 6 0 -2.821113 -0.449916 -0.100037 12 1 0 -3.359204 0.147120 -0.806369 13 1 0 -3.354812 -1.055753 0.602122 14 6 0 2.825481 -0.448084 -0.002894 15 1 0 3.283388 -0.402161 -0.968872 16 1 0 3.435428 -0.516497 0.873567 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4941192 1.6006634 1.4704683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8705002033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4722739. 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) = -231.449612559 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18162 -11.18143 -11.17304 -11.16472 -11.15572 Alpha occ. eigenvalues -- -11.15390 -1.09786 -1.03916 -0.97478 -0.85725 Alpha occ. eigenvalues -- -0.78426 -0.74223 -0.64051 -0.61938 -0.61250 Alpha occ. eigenvalues -- -0.58094 -0.56983 -0.55921 -0.51895 -0.50328 Alpha occ. eigenvalues -- -0.46529 -0.27624 -0.26810 Alpha virt. eigenvalues -- 0.09999 0.10659 0.28059 0.30153 0.31308 Alpha virt. eigenvalues -- 0.32851 0.33554 0.34159 0.36991 0.38464 Alpha virt. eigenvalues -- 0.38828 0.40234 0.45927 0.46751 0.51114 Alpha virt. eigenvalues -- 0.53380 0.58219 0.86297 0.93900 0.96927 Alpha virt. eigenvalues -- 0.98150 1.01151 1.02803 1.03440 1.04591 Alpha virt. eigenvalues -- 1.06226 1.08124 1.09052 1.13983 1.15268 Alpha virt. eigenvalues -- 1.19739 1.21628 1.27712 1.29454 1.31222 Alpha virt. eigenvalues -- 1.34063 1.36089 1.39437 1.39661 1.40972 Alpha virt. eigenvalues -- 1.42466 1.44608 1.46489 1.53283 1.54231 Alpha virt. eigenvalues -- 1.74238 1.80594 1.99253 2.01493 2.19098 Alpha virt. eigenvalues -- 2.47125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529887 0.376688 0.403908 0.205210 -0.073983 -0.010242 2 H 0.376688 0.481608 -0.024552 -0.032879 -0.002882 -0.001105 3 H 0.403908 -0.024552 0.474083 -0.056670 -0.001417 0.002460 4 C 0.205210 -0.032879 -0.056670 5.547562 0.397460 0.362235 5 H -0.073983 -0.002882 -0.001417 0.397460 0.504718 -0.028708 6 H -0.010242 -0.001105 0.002460 0.362235 -0.028708 0.516438 7 C -0.076312 0.003578 0.000188 0.257288 -0.021947 -0.087995 8 H -0.003100 0.000120 0.001686 -0.047121 0.000032 0.004745 9 C 0.251573 -0.046252 -0.045379 -0.091231 0.006233 -0.003518 10 H -0.046585 0.002403 -0.000662 0.001201 -0.000041 -0.000010 11 C -0.103351 0.009843 -0.006201 0.005466 -0.000186 0.000017 12 H -0.004238 0.001907 -0.000115 0.000260 -0.000006 0.000003 13 H 0.005640 -0.000192 0.000121 -0.000153 0.000003 -0.000001 14 C 0.003729 -0.000022 0.000145 -0.105392 -0.008694 0.009994 15 H 0.000080 0.000000 0.000007 -0.002947 -0.000221 0.002777 16 H -0.000167 0.000001 -0.000019 0.005262 0.000286 -0.000291 7 8 9 10 11 12 1 C -0.076312 -0.003100 0.251573 -0.046585 -0.103351 -0.004238 2 H 0.003578 0.000120 -0.046252 0.002403 0.009843 0.001907 3 H 0.000188 0.001686 -0.045379 -0.000662 -0.006201 -0.000115 4 C 0.257288 -0.047121 -0.091231 0.001201 0.005466 0.000260 5 H -0.021947 0.000032 0.006233 -0.000041 -0.000186 -0.000006 6 H -0.087995 0.004745 -0.003518 -0.000010 0.000017 0.000003 7 C 5.439866 0.377821 -0.004529 0.000125 0.000034 -0.000006 8 H 0.377821 0.475569 0.001381 0.001640 0.000046 0.000004 9 C -0.004529 0.001381 5.423644 0.381138 0.485711 -0.070966 10 H 0.000125 0.001640 0.381138 0.472617 -0.049177 0.004236 11 C 0.000034 0.000046 0.485711 -0.049177 5.370552 0.382082 12 H -0.000006 0.000004 -0.070966 0.004236 0.382082 0.497530 13 H 0.000009 -0.000013 -0.063471 -0.002990 0.371721 -0.029684 14 C 0.487605 -0.049575 0.000105 0.000219 0.000001 0.000000 15 H -0.072750 0.004345 -0.000009 -0.000011 0.000000 0.000000 16 H -0.059312 -0.003358 0.000000 0.000003 0.000000 0.000000 13 14 15 16 1 C 0.005640 0.003729 0.000080 -0.000167 2 H -0.000192 -0.000022 0.000000 0.000001 3 H 0.000121 0.000145 0.000007 -0.000019 4 C -0.000153 -0.105392 -0.002947 0.005262 5 H 0.000003 -0.008694 -0.000221 0.000286 6 H -0.000001 0.009994 0.002777 -0.000291 7 C 0.000009 0.487605 -0.072750 -0.059312 8 H -0.000013 -0.049575 0.004345 -0.003358 9 C -0.063471 0.000105 -0.000009 0.000000 10 H -0.002990 0.000219 -0.000011 0.000003 11 C 0.371721 0.000001 0.000000 0.000000 12 H -0.029684 0.000000 0.000000 0.000000 13 H 0.500299 0.000000 0.000000 0.000000 14 C 0.000000 5.359551 0.381768 0.376477 15 H 0.000000 0.381768 0.499320 -0.028295 16 H 0.000000 0.376477 -0.028295 0.486586 Mulliken charges: 1 1 C -0.458738 2 H 0.231738 3 H 0.252417 4 C -0.445550 5 H 0.229353 6 H 0.233201 7 C -0.243663 8 H 0.235779 9 C -0.224430 10 H 0.235893 11 C -0.466557 12 H 0.218993 13 H 0.218711 14 C -0.455910 15 H 0.215936 16 H 0.222827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025417 4 C 0.017004 7 C -0.007884 9 C 0.011463 11 C -0.028853 14 C -0.017147 Electronic spatial extent (au): = 843.8951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0092 Y= 0.3279 Z= 0.1112 Tot= 0.3463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0083 YY= -39.3727 ZZ= -38.9500 XY= -0.4655 XZ= -0.4602 YZ= -0.1356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2313 YY= 0.4043 ZZ= 0.8270 XY= -0.4655 XZ= -0.4602 YZ= -0.1356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9888 YYY= 4.0933 ZZZ= 0.4453 XYY= -2.3214 XXY= 1.1378 XXZ= -0.0456 XZZ= 1.9836 YZZ= 0.4898 YYZ= 1.3150 XYZ= 2.4581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -928.3072 YYYY= -157.1500 ZZZZ= -74.1660 XXXY= -2.5884 XXXZ= 2.2009 YYYX= 1.1595 YYYZ= -0.0124 ZZZX= -2.9366 ZZZY= 0.5739 XXYY= -201.1214 XXZZ= -159.4564 YYZZ= -40.8336 XXYZ= -8.0241 YYXZ= -1.3607 ZZXY= -1.7589 N-N= 2.148705002033D+02 E-N=-9.677217958707D+02 KE= 2.313219413844D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036247055 0.012078408 -0.087332745 2 1 -0.007976090 0.010435535 0.003224728 3 1 -0.004405082 -0.008853913 0.003564065 4 6 -0.003301307 -0.018243528 -0.025670946 5 1 0.038325857 -0.014826906 0.018995554 6 1 -0.017518572 0.035526870 -0.018909477 7 6 0.014568856 0.010181322 0.033169208 8 1 -0.022687687 -0.005416434 0.041811396 9 6 -0.019745463 0.020562215 0.013389228 10 1 -0.010614067 -0.035918127 0.028358273 11 6 0.008711780 -0.005781965 0.000935657 12 1 -0.021443419 0.022966815 0.039234290 13 1 0.002554799 -0.017828518 -0.047760858 14 6 -0.012365262 -0.001729324 -0.008216941 15 1 0.010787187 0.039259746 0.026780286 16 1 0.008861417 -0.042412197 -0.021571717 ------------------------------------------------------------------- Cartesian Forces: Max 0.087332745 RMS 0.025596871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044349509 RMS 0.020105529 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04145 Eigenvalues --- 0.04356 0.05147 0.05410 0.08366 0.08669 Eigenvalues --- 0.11946 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21341 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.34950377D-01 EMin= 2.36824124D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.12497143 RMS(Int)= 0.00840579 Iteration 2 RMS(Cart)= 0.00989751 RMS(Int)= 0.00115783 Iteration 3 RMS(Cart)= 0.00010928 RMS(Int)= 0.00115356 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01250 0.00000 0.02032 0.02032 2.04232 R2 2.02201 0.00855 0.00000 0.01390 0.01390 2.03591 R3 2.91018 0.01667 0.00000 0.03273 0.03273 2.94291 R4 2.91018 -0.00683 0.00000 -0.01342 -0.01342 2.89676 R5 2.02201 0.01037 0.00000 0.01687 0.01687 2.03887 R6 2.02201 0.01670 0.00000 0.02716 0.02716 2.04917 R7 2.91018 -0.00016 0.00000 -0.00031 -0.00031 2.90987 R8 2.02201 0.00565 0.00000 0.00918 0.00918 2.03119 R9 2.56096 0.00694 0.00000 0.00849 0.00849 2.56945 R10 2.02201 0.00637 0.00000 0.01036 0.01036 2.03237 R11 2.56096 0.01187 0.00000 0.01452 0.01452 2.57548 R12 2.02201 0.00652 0.00000 0.01060 0.01060 2.03260 R13 2.02201 0.00700 0.00000 0.01137 0.01137 2.03338 R14 2.02201 0.00694 0.00000 0.01129 0.01129 2.03330 R15 2.02201 0.00626 0.00000 0.01018 0.01018 2.03219 A1 1.91063 0.00524 0.00000 0.00189 0.00083 1.91146 A2 1.91063 -0.00747 0.00000 -0.00893 -0.00918 1.90145 A3 1.91063 -0.01339 0.00000 -0.02837 -0.02960 1.88104 A4 1.91063 -0.01165 0.00000 -0.02658 -0.02578 1.88485 A5 1.91063 -0.01593 0.00000 -0.04153 -0.04145 1.86919 A6 1.91063 0.04321 0.00000 0.10351 0.10360 2.01423 A7 1.69657 0.03521 0.00000 0.11108 0.11416 1.81073 A8 2.14269 -0.04031 0.00000 -0.12583 -0.12604 2.01665 A9 1.91063 0.00818 0.00000 0.02874 0.02975 1.94038 A10 1.91063 -0.00553 0.00000 -0.01958 -0.01501 1.89563 A11 2.14269 -0.04277 0.00000 -0.14410 -0.14472 1.99797 A12 1.69657 0.03268 0.00000 0.10898 0.11213 1.80870 A13 2.09241 -0.01099 0.00000 -0.02843 -0.02845 2.06397 A14 2.09836 0.00971 0.00000 0.02255 0.02253 2.12088 A15 2.09241 0.00128 0.00000 0.00587 0.00585 2.09826 A16 2.09241 -0.01241 0.00000 -0.03206 -0.03207 2.06034 A17 2.09836 0.01115 0.00000 0.02591 0.02590 2.12426 A18 2.09241 0.00126 0.00000 0.00615 0.00614 2.09855 A19 2.09836 0.00342 0.00000 0.00956 0.00956 2.10791 A20 2.09241 0.00793 0.00000 0.02217 0.02217 2.11458 A21 2.09241 -0.01134 0.00000 -0.03172 -0.03172 2.06069 A22 2.09836 0.00400 0.00000 0.01120 0.01120 2.10955 A23 2.09241 0.00683 0.00000 0.01909 0.01909 2.11150 A24 2.09241 -0.01083 0.00000 -0.03029 -0.03029 2.06213 D1 0.89776 0.00405 0.00000 0.00821 0.00638 0.90415 D2 -1.17477 0.00292 0.00000 0.00676 0.00623 -1.16854 D3 3.14156 -0.02203 0.00000 -0.08328 -0.08164 3.05991 D4 -1.19663 0.00934 0.00000 0.02763 0.02601 -1.17062 D5 3.01402 0.00822 0.00000 0.02619 0.02585 3.03987 D6 1.04716 -0.01674 0.00000 -0.06386 -0.06202 0.98514 D7 2.99216 0.00953 0.00000 0.03138 0.03008 3.02223 D8 0.91963 0.00841 0.00000 0.02994 0.02992 0.94955 D9 -1.04723 -0.01655 0.00000 -0.06011 -0.05795 -1.10519 D10 2.54825 0.00548 0.00000 0.01707 0.01655 2.56480 D11 -0.59334 0.00712 0.00000 0.02631 0.02570 -0.56764 D12 -1.64054 -0.00606 0.00000 -0.02341 -0.02263 -1.66317 D13 1.50105 -0.00442 0.00000 -0.01417 -0.01348 1.48757 D14 0.45385 -0.00363 0.00000 -0.01800 -0.01813 0.43573 D15 -2.68774 -0.00198 0.00000 -0.00877 -0.00897 -2.69671 D16 0.34009 -0.01781 0.00000 -0.05538 -0.05274 0.28735 D17 -2.80150 -0.02017 0.00000 -0.06861 -0.06586 -2.86737 D18 2.30695 0.00897 0.00000 0.02560 0.02508 2.33203 D19 -0.83464 0.00661 0.00000 0.01237 0.01195 -0.82269 D20 -1.90370 0.00683 0.00000 0.01627 0.01400 -1.88971 D21 1.23789 0.00447 0.00000 0.00304 0.00087 1.23876 D22 -1.14721 0.04283 0.00000 0.21894 0.21901 -0.92820 D23 1.99438 0.04255 0.00000 0.21752 0.21759 2.21197 D24 1.99438 0.04047 0.00000 0.20571 0.20563 2.20001 D25 -1.14721 0.04019 0.00000 0.20429 0.20421 -0.94300 D26 1.21652 -0.04389 0.00000 -0.22420 -0.22426 0.99226 D27 -1.92507 -0.04435 0.00000 -0.22653 -0.22659 -2.15166 D28 -1.92507 -0.04225 0.00000 -0.21496 -0.21491 -2.13998 D29 1.21652 -0.04270 0.00000 -0.21729 -0.21724 0.99928 Item Value Threshold Converged? Maximum Force 0.044350 0.000450 NO RMS Force 0.020106 0.000300 NO Maximum Displacement 0.319516 0.001800 NO RMS Displacement 0.127640 0.001200 NO Predicted change in Energy=-9.823850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021267 -0.892422 1.170834 2 1 0 -4.365300 0.132109 1.172507 3 1 0 -4.391349 -1.397839 2.047357 4 6 0 -2.465119 -0.903323 1.230261 5 1 0 -2.236258 -0.269079 2.072543 6 1 0 -1.960948 -0.510585 0.354230 7 6 0 -1.923008 -2.339802 1.347454 8 1 0 -2.582910 -3.153827 1.108264 9 6 0 -4.637855 -1.591140 -0.046293 10 1 0 -4.063958 -2.359690 -0.532744 11 6 0 -5.871130 -1.253198 -0.517765 12 1 0 -6.090251 -0.241621 -0.810395 13 1 0 -6.652128 -1.987543 -0.610476 14 6 0 -0.641050 -2.586954 1.727274 15 1 0 0.184874 -2.120267 1.219559 16 1 0 -0.424116 -3.252630 2.543531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080752 0.000000 3 H 1.077358 1.762607 0.000000 4 C 1.557321 2.164750 2.150012 0.000000 5 H 2.094730 2.346027 2.432931 1.078926 0.000000 6 H 2.248902 2.619837 3.092046 1.084372 1.756907 7 C 2.555151 3.479331 2.733105 1.539835 2.216252 8 H 2.680810 3.738772 2.689952 2.256884 3.061335 9 C 1.532901 2.128225 2.116956 2.612176 3.464821 10 H 2.248750 3.034427 2.772953 2.790247 3.807711 11 C 2.530517 2.653981 2.964882 3.844336 4.570611 12 H 2.937601 2.654623 3.519923 4.212328 4.813039 13 H 3.360622 3.591869 3.538778 4.700520 5.445330 14 C 3.821902 4.644471 3.947301 2.531573 2.834862 15 H 4.381964 5.077352 4.706269 2.916082 3.164863 16 H 4.516013 5.372997 4.407422 3.377812 3.522394 6 7 8 9 10 6 H 0.000000 7 C 2.081819 0.000000 8 H 2.818178 1.074858 0.000000 9 C 2.914421 3.142200 2.828037 0.000000 10 H 2.937442 2.849423 2.348843 1.075483 0.000000 11 C 4.074478 4.499713 4.131435 1.362885 2.119061 12 H 4.298818 5.140485 4.946072 2.124736 2.944345 13 H 5.011909 5.130512 4.568678 2.129021 2.615943 14 C 2.817567 1.359692 2.115499 4.484600 4.107996 15 H 2.818585 2.123139 2.956562 5.014088 4.602224 16 H 3.830626 2.123801 2.594252 5.217599 4.848635 11 12 13 14 15 11 C 0.000000 12 H 1.075608 0.000000 13 H 1.076019 1.844970 0.000000 14 C 5.845754 6.452451 6.477455 0.000000 15 H 6.359661 6.857639 7.078929 1.075975 0.000000 16 H 6.560429 7.240171 7.094810 1.075389 1.845539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705978 0.726010 0.377227 2 1 0 -1.239737 1.642762 0.170607 3 1 0 -0.597475 0.604862 1.442238 4 6 0 0.719015 0.819619 -0.243966 5 1 0 1.103417 1.753480 0.135795 6 1 0 0.756077 0.845119 -1.327405 7 6 0 1.566233 -0.413845 0.119186 8 1 0 1.060898 -1.286985 0.490106 9 6 0 -1.566471 -0.439556 -0.123564 10 1 0 -1.064895 -1.309483 -0.508676 11 6 0 -2.928121 -0.387122 -0.098730 12 1 0 -3.457639 0.403900 -0.599557 13 1 0 -3.504657 -1.133952 0.418635 14 6 0 2.917196 -0.418529 -0.034563 15 1 0 3.366446 -0.158718 -0.977110 16 1 0 3.566323 -0.680447 0.781828 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3934983 1.4857350 1.3820674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9324658885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 -0.036891 -0.001841 0.002277 Ang= -4.24 deg. 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 canonical form, NReq=4722388. 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) = -231.541842739 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025475346 0.016320934 -0.049366982 2 1 -0.003414575 0.003769887 0.006349785 3 1 -0.003964995 -0.002458221 0.002201748 4 6 -0.001742257 -0.014492274 -0.032933083 5 1 0.015223932 -0.009982516 0.004874458 6 1 -0.012184319 0.017321522 -0.004526042 7 6 0.026426185 0.007512381 0.019266146 8 1 -0.014859811 -0.001200170 0.035449454 9 6 -0.019396932 0.016408642 -0.001891501 10 1 -0.012607881 -0.028927154 0.024279059 11 6 0.025618260 -0.007330288 0.007596273 12 1 -0.015640760 0.008503135 0.036173571 13 1 0.009203832 -0.005622326 -0.038623379 14 6 -0.025865000 0.000865386 -0.010776800 15 1 0.001759022 0.028831339 0.026444453 16 1 0.005969952 -0.029520277 -0.024517158 ------------------------------------------------------------------- Cartesian Forces: Max 0.049366982 RMS 0.019491037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035362516 RMS 0.013564221 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.22D-02 DEPred=-9.82D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 5.0454D-01 2.0980D+00 Trust test= 9.39D-01 RLast= 6.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19367664 RMS(Int)= 0.08134778 Iteration 2 RMS(Cart)= 0.07927072 RMS(Int)= 0.01425252 Iteration 3 RMS(Cart)= 0.01425799 RMS(Int)= 0.00639374 Iteration 4 RMS(Cart)= 0.00024014 RMS(Int)= 0.00638963 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00638963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04232 0.00467 0.04064 0.00000 0.04064 2.08296 R2 2.03591 0.00431 0.02781 0.00000 0.02781 2.06372 R3 2.94291 -0.00476 0.06546 0.00000 0.06546 3.00837 R4 2.89676 -0.00897 -0.02683 0.00000 -0.02683 2.86993 R5 2.03887 0.00117 0.03374 0.00000 0.03374 2.07261 R6 2.04917 0.00426 0.05432 0.00000 0.05432 2.10349 R7 2.90987 -0.00488 -0.00062 0.00000 -0.00062 2.90924 R8 2.03119 0.00214 0.01836 0.00000 0.01836 2.04955 R9 2.56945 -0.01960 0.01698 0.00000 0.01698 2.58642 R10 2.03237 0.00296 0.02072 0.00000 0.02072 2.05309 R11 2.57548 -0.02024 0.02905 0.00000 0.02905 2.60453 R12 2.03260 0.00134 0.02120 0.00000 0.02120 2.05380 R13 2.03338 0.00048 0.02275 0.00000 0.02275 2.05613 R14 2.03330 0.00138 0.02258 0.00000 0.02258 2.05588 R15 2.03219 0.00087 0.02037 0.00000 0.02037 2.05256 A1 1.91146 -0.00177 0.00166 0.00000 -0.00461 1.90685 A2 1.90145 -0.00046 -0.01836 0.00000 -0.02057 1.88088 A3 1.88104 0.00162 -0.05919 0.00000 -0.06612 1.81492 A4 1.88485 0.00094 -0.05156 0.00000 -0.04684 1.83801 A5 1.86919 -0.00391 -0.08289 0.00000 -0.08186 1.78733 A6 2.01423 0.00329 0.20719 0.00000 0.20698 2.22120 A7 1.81073 0.01693 0.22832 0.00000 0.24258 2.05331 A8 2.01665 -0.01884 -0.25208 0.00000 -0.24839 1.76826 A9 1.94038 0.00081 0.05949 0.00000 0.05687 1.99725 A10 1.89563 -0.00191 -0.03001 0.00000 0.00274 1.89837 A11 1.99797 -0.01858 -0.28945 0.00000 -0.28600 1.71197 A12 1.80870 0.01898 0.22427 0.00000 0.23948 2.04818 A13 2.06397 -0.00692 -0.05690 0.00000 -0.05703 2.00694 A14 2.12088 0.00723 0.04505 0.00000 0.04491 2.16579 A15 2.09826 -0.00032 0.01170 0.00000 0.01153 2.10980 A16 2.06034 -0.00483 -0.06415 0.00000 -0.06421 1.99613 A17 2.12426 0.00338 0.05180 0.00000 0.05173 2.17599 A18 2.09855 0.00145 0.01227 0.00000 0.01219 2.11075 A19 2.10791 0.00215 0.01911 0.00000 0.01911 2.12702 A20 2.11458 0.00295 0.04433 0.00000 0.04433 2.15891 A21 2.06069 -0.00510 -0.06345 0.00000 -0.06345 1.99724 A22 2.10955 0.00197 0.02240 0.00000 0.02239 2.13195 A23 2.11150 0.00340 0.03818 0.00000 0.03817 2.14968 A24 2.06213 -0.00537 -0.06057 0.00000 -0.06057 2.00155 D1 0.90415 0.00116 0.01277 0.00000 0.00349 0.90764 D2 -1.16854 0.00221 0.01246 0.00000 0.01018 -1.15836 D3 3.05991 -0.01018 -0.16329 0.00000 -0.15634 2.90357 D4 -1.17062 0.00300 0.05202 0.00000 0.04434 -1.12628 D5 3.03987 0.00405 0.05171 0.00000 0.05104 3.09091 D6 0.98514 -0.00834 -0.12404 0.00000 -0.11548 0.86966 D7 3.02223 0.00519 0.06015 0.00000 0.05387 3.07610 D8 0.94955 0.00625 0.05984 0.00000 0.06056 1.01011 D9 -1.10519 -0.00614 -0.11591 0.00000 -0.10596 -1.21115 D10 2.56480 0.00218 0.03309 0.00000 0.02944 2.59423 D11 -0.56764 0.00276 0.05140 0.00000 0.04730 -0.52035 D12 -1.66317 -0.00110 -0.04527 0.00000 -0.04045 -1.70362 D13 1.48757 -0.00053 -0.02696 0.00000 -0.02259 1.46498 D14 0.43573 -0.00067 -0.03625 0.00000 -0.03675 0.39898 D15 -2.69671 -0.00010 -0.01795 0.00000 -0.01889 -2.71560 D16 0.28735 -0.00703 -0.10548 0.00000 -0.09352 0.19383 D17 -2.86737 -0.00829 -0.13173 0.00000 -0.11918 -2.98655 D18 2.33203 0.00289 0.05015 0.00000 0.05052 2.38254 D19 -0.82269 0.00163 0.02390 0.00000 0.02485 -0.79784 D20 -1.88971 0.00319 0.02799 0.00000 0.01479 -1.87492 D21 1.23876 0.00194 0.00174 0.00000 -0.01087 1.22789 D22 -0.92820 0.03467 0.43803 0.00000 0.43844 -0.48976 D23 2.21197 0.03428 0.43519 0.00000 0.43560 2.64758 D24 2.20001 0.03334 0.41127 0.00000 0.41085 2.61087 D25 -0.94300 0.03295 0.40843 0.00000 0.40802 -0.53498 D26 0.99226 -0.03536 -0.44851 0.00000 -0.44883 0.54343 D27 -2.15166 -0.03502 -0.45317 0.00000 -0.45349 -2.60515 D28 -2.13998 -0.03474 -0.42981 0.00000 -0.42949 -2.56947 D29 0.99928 -0.03440 -0.43447 0.00000 -0.43416 0.56513 Item Value Threshold Converged? Maximum Force 0.035363 0.000450 NO RMS Force 0.013564 0.000300 NO Maximum Displacement 0.702428 0.001800 NO RMS Displacement 0.245248 0.001200 NO Predicted change in Energy=-7.241736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983898 -0.955240 0.992154 2 1 0 -4.311835 0.097093 0.996411 3 1 0 -4.378579 -1.459026 1.877056 4 6 0 -2.401937 -0.971788 1.169549 5 1 0 -1.978205 -0.409198 2.010302 6 1 0 -2.070564 -0.498052 0.218342 7 6 0 -1.814225 -2.352249 1.514506 8 1 0 -2.504579 -3.182530 1.412811 9 6 0 -4.790131 -1.586446 -0.129463 10 1 0 -4.283874 -2.399005 -0.643097 11 6 0 -6.046529 -1.175356 -0.519413 12 1 0 -6.361770 -0.138393 -0.438686 13 1 0 -6.798469 -1.843340 -0.934440 14 6 0 -0.512049 -2.562065 1.880004 15 1 0 0.294795 -1.913273 1.545861 16 1 0 -0.199923 -3.378943 2.524244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102255 0.000000 3 H 1.092074 1.789273 0.000000 4 C 1.591962 2.195494 2.155245 0.000000 5 H 2.314648 2.594250 2.623297 1.096778 0.000000 6 H 2.113919 2.445993 3.000289 1.113117 1.796537 7 C 2.632863 3.536347 2.739562 1.539504 2.012002 8 H 2.706687 3.767690 2.588024 2.226453 2.885384 9 C 1.518703 2.081024 2.052251 2.787241 3.724438 10 H 2.201928 2.986515 2.691413 2.977301 4.039303 11 C 2.566658 2.631732 2.933529 4.022075 4.851569 12 H 2.892891 2.513402 3.322617 4.354452 5.028571 13 H 3.524528 3.698218 3.729354 4.951350 5.827797 14 C 3.927328 4.721254 4.020791 2.570099 2.607955 15 H 4.419461 5.056135 4.707064 2.881036 2.764865 16 H 4.747642 5.596867 4.643931 3.532487 3.499402 6 7 8 9 10 6 H 0.000000 7 C 2.276796 0.000000 8 H 2.970109 1.084573 0.000000 9 C 2.949850 3.484984 3.185882 0.000000 10 H 3.042111 3.279726 2.829586 1.086448 0.000000 11 C 4.100161 4.840899 4.506401 1.378256 2.149318 12 H 4.356087 5.421834 5.250975 2.159288 3.077305 13 H 5.048940 5.576649 5.073511 2.178854 2.591686 14 C 3.074125 1.368676 2.138556 4.826156 4.540847 15 H 3.059425 2.154448 3.076558 5.363768 5.098203 16 H 4.137151 2.163248 2.566184 5.596894 5.260321 11 12 13 14 15 11 C 0.000000 12 H 1.086824 0.000000 13 H 1.088056 1.828476 0.000000 14 C 6.189559 6.743127 6.925081 0.000000 15 H 6.709863 7.169274 7.514731 1.087924 0.000000 16 H 6.949996 7.566273 7.606667 1.086166 1.830347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717402 0.565473 0.333893 2 1 0 -1.232386 1.537846 0.268711 3 1 0 -0.617519 0.280493 1.383385 4 6 0 0.772063 0.768535 -0.190132 5 1 0 1.361477 1.580073 0.253625 6 1 0 0.595898 0.999983 -1.264575 7 6 0 1.725937 -0.395121 0.135602 8 1 0 1.243926 -1.291447 0.510519 9 6 0 -1.744750 -0.429050 -0.177906 10 1 0 -1.320377 -1.290698 -0.685685 11 6 0 -3.109552 -0.277079 -0.060385 12 1 0 -3.579967 0.702664 -0.060726 13 1 0 -3.803800 -1.109632 0.033109 14 6 0 3.079500 -0.356232 -0.063473 15 1 0 3.533608 0.261077 -0.835673 16 1 0 3.784371 -0.929520 0.531720 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5348126 1.3117715 1.2420232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.2359506942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998227 -0.059346 -0.003168 0.003324 Ang= -6.82 deg. 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 canonical form, NReq=4722023. 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) = -231.617048005 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005427932 0.028865071 0.028650516 2 1 0.005315549 -0.008169037 0.012307974 3 1 -0.002151682 0.008908395 0.001362331 4 6 0.004721063 -0.004778569 -0.042687804 5 1 -0.027380403 0.013436506 -0.010470061 6 1 0.012437549 -0.013373553 0.015862914 7 6 0.041326946 -0.013452397 -0.010821569 8 1 0.001069955 0.003943390 0.022765784 9 6 -0.020552743 0.003640630 -0.036181818 10 1 -0.017853995 -0.012886186 0.014059857 11 6 0.047034389 -0.009340959 0.014257071 12 1 -0.002260566 -0.010438080 0.020535569 13 1 0.018525086 0.005606478 -0.013629717 14 6 -0.039485524 0.005654961 -0.012552484 15 1 -0.011079887 0.008384246 0.017481161 16 1 -0.004237805 -0.006000897 -0.020939722 ------------------------------------------------------------------- Cartesian Forces: Max 0.047034389 RMS 0.018716708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067917169 RMS 0.017030213 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01282 0.01287 Eigenvalues --- 0.02642 0.02680 0.02681 0.02681 0.03144 Eigenvalues --- 0.03794 0.05034 0.05072 0.09389 0.11435 Eigenvalues --- 0.13482 0.14201 0.15950 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16161 0.21519 0.21945 Eigenvalues --- 0.22020 0.22945 0.28462 0.28519 0.28561 Eigenvalues --- 0.36867 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37311 Eigenvalues --- 0.53923 0.56724 RFO step: Lambda=-7.31302359D-02 EMin= 2.36692589D-03 Quartic linear search produced a step of 0.03823. Iteration 1 RMS(Cart)= 0.17163047 RMS(Int)= 0.00805357 Iteration 2 RMS(Cart)= 0.01206166 RMS(Int)= 0.00112414 Iteration 3 RMS(Cart)= 0.00008828 RMS(Int)= 0.00112238 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00112238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00933 0.00155 -0.02244 -0.02089 2.06207 R2 2.06372 -0.00223 0.00106 -0.00719 -0.00612 2.05760 R3 3.00837 -0.02703 0.00250 -0.07542 -0.07292 2.93546 R4 2.86993 -0.00277 -0.00103 -0.00643 -0.00746 2.86248 R5 2.07261 -0.01171 0.00129 -0.02706 -0.02577 2.04684 R6 2.10349 -0.01554 0.00208 -0.03648 -0.03440 2.06908 R7 2.90924 -0.00433 -0.00002 -0.01228 -0.01230 2.89694 R8 2.04955 -0.00583 0.00070 -0.01313 -0.01243 2.03711 R9 2.58642 -0.05765 0.00065 -0.08661 -0.08596 2.50046 R10 2.05309 -0.00533 0.00079 -0.01228 -0.01148 2.04161 R11 2.60453 -0.06792 0.00111 -0.10285 -0.10174 2.50279 R12 2.05380 -0.00778 0.00081 -0.01755 -0.01674 2.03706 R13 2.05613 -0.01105 0.00087 -0.02422 -0.02335 2.03277 R14 2.05588 -0.00859 0.00086 -0.01927 -0.01841 2.03747 R15 2.05256 -0.00912 0.00078 -0.02010 -0.01932 2.03324 A1 1.90685 -0.01027 -0.00018 -0.03727 -0.04032 1.86653 A2 1.88088 0.00813 -0.00079 0.01795 0.01900 1.89988 A3 1.81492 0.02572 -0.00253 0.09379 0.08971 1.90464 A4 1.83801 0.01583 -0.00179 0.05353 0.05343 1.89144 A5 1.78733 0.01588 -0.00313 0.05466 0.05211 1.83944 A6 2.22120 -0.05368 0.00791 -0.17771 -0.16818 2.05302 A7 2.05331 -0.02520 0.00927 -0.13064 -0.11930 1.93401 A8 1.76826 0.02392 -0.00950 0.10623 0.09763 1.86589 A9 1.99725 -0.01343 0.00217 -0.04374 -0.04190 1.95535 A10 1.89837 -0.00456 0.00010 -0.01547 -0.01110 1.88727 A11 1.71197 0.02886 -0.01093 0.13364 0.12202 1.83399 A12 2.04818 -0.01395 0.00916 -0.07151 -0.06104 1.98714 A13 2.00694 0.00450 -0.00218 0.01951 0.01732 2.02426 A14 2.16579 -0.00050 0.00172 -0.00395 -0.00225 2.16354 A15 2.10980 -0.00396 0.00044 -0.01524 -0.01481 2.09499 A16 1.99613 0.01277 -0.00245 0.04717 0.04469 2.04083 A17 2.17599 -0.01166 0.00198 -0.03882 -0.03686 2.13913 A18 2.11075 -0.00109 0.00047 -0.00808 -0.00763 2.10312 A19 2.12702 -0.00013 0.00073 -0.00152 -0.00082 2.12620 A20 2.15891 -0.00639 0.00169 -0.02670 -0.02503 2.13387 A21 1.99724 0.00653 -0.00243 0.02830 0.02585 2.02309 A22 2.13195 -0.00116 0.00086 -0.00578 -0.00493 2.12701 A23 2.14968 -0.00397 0.00146 -0.01692 -0.01547 2.13420 A24 2.00155 0.00513 -0.00232 0.02268 0.02036 2.02191 D1 0.90764 -0.00388 0.00013 -0.02309 -0.02506 0.88258 D2 -1.15836 -0.00219 0.00039 -0.01198 -0.01182 -1.17017 D3 2.90357 0.00597 -0.00598 0.02671 0.02113 2.92470 D4 -1.12628 -0.00371 0.00170 -0.01513 -0.01522 -1.14150 D5 3.09091 -0.00202 0.00195 -0.00402 -0.00198 3.08894 D6 0.86966 0.00615 -0.00442 0.03467 0.03097 0.90063 D7 3.07610 -0.00340 0.00206 -0.01831 -0.01674 3.05936 D8 1.01011 -0.00171 0.00232 -0.00720 -0.00350 1.00661 D9 -1.21115 0.00646 -0.00405 0.03149 0.02945 -1.18170 D10 2.59423 -0.00076 0.00113 0.01215 0.01081 2.60504 D11 -0.52035 -0.00196 0.00181 0.00072 -0.00005 -0.52040 D12 -1.70362 0.00292 -0.00155 0.02457 0.02468 -1.67894 D13 1.46498 0.00172 -0.00086 0.01314 0.01382 1.47880 D14 0.39898 0.00406 -0.00140 0.03207 0.03165 0.43063 D15 -2.71560 0.00286 -0.00072 0.02064 0.02078 -2.69482 D16 0.19383 0.00869 -0.00358 0.03784 0.03557 0.22940 D17 -2.98655 0.00981 -0.00456 0.04726 0.04409 -2.94246 D18 2.38254 -0.00938 0.00193 -0.05344 -0.05182 2.33072 D19 -0.79784 -0.00826 0.00095 -0.04401 -0.04330 -0.84114 D20 -1.87492 -0.00196 0.00057 -0.01514 -0.01568 -1.89060 D21 1.22789 -0.00084 -0.00042 -0.00571 -0.00716 1.22073 D22 -0.48976 0.01707 0.01676 0.17739 0.19421 -0.29555 D23 2.64758 0.01626 0.01665 0.17021 0.18692 2.83450 D24 2.61087 0.01843 0.01571 0.18810 0.20375 2.81462 D25 -0.53498 0.01763 0.01560 0.18092 0.19646 -0.33852 D26 0.54343 -0.01805 -0.01716 -0.18588 -0.20313 0.34031 D27 -2.60515 -0.01637 -0.01734 -0.17107 -0.18850 -2.79365 D28 -2.56947 -0.01951 -0.01642 -0.19877 -0.21510 -2.78458 D29 0.56513 -0.01783 -0.01660 -0.18396 -0.20048 0.36465 Item Value Threshold Converged? Maximum Force 0.067917 0.000450 NO RMS Force 0.017030 0.000300 NO Maximum Displacement 0.571810 0.001800 NO RMS Displacement 0.174404 0.001200 NO Predicted change in Energy=-5.193214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985417 -0.866771 1.083423 2 1 0 -4.303226 0.177043 1.070216 3 1 0 -4.373092 -1.304922 2.001731 4 6 0 -2.433703 -0.918494 1.133316 5 1 0 -2.052894 -0.286319 1.926114 6 1 0 -2.071068 -0.523562 0.178666 7 6 0 -1.915338 -2.323725 1.459954 8 1 0 -2.638122 -3.120805 1.394255 9 6 0 -4.677300 -1.610523 -0.040240 10 1 0 -4.141562 -2.438271 -0.481851 11 6 0 -5.875198 -1.268590 -0.489919 12 1 0 -6.290135 -0.289352 -0.314036 13 1 0 -6.495880 -1.949354 -1.045291 14 6 0 -0.658548 -2.593564 1.773785 15 1 0 0.141352 -1.901156 1.565917 16 1 0 -0.371641 -3.509444 2.260101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091203 0.000000 3 H 1.088834 1.751805 0.000000 4 C 1.553377 2.167786 2.159791 0.000000 5 H 2.186710 2.451787 2.535072 1.083139 0.000000 6 H 2.145020 2.503645 3.038652 1.094912 1.763573 7 C 2.559242 3.479619 2.715149 1.532994 2.094577 8 H 2.644332 3.708554 2.583907 2.227117 2.942733 9 C 1.514757 2.137390 2.087003 2.624856 3.536605 10 H 2.223528 3.045474 2.739756 2.799155 3.846002 11 C 2.491613 2.644800 2.909633 3.821170 4.627319 12 H 2.756452 2.466067 3.173203 4.166859 4.792963 13 H 3.464944 3.715463 3.769067 4.723376 5.597773 14 C 3.811361 4.631948 3.938323 2.523338 2.700145 15 H 4.281703 4.931420 4.574454 2.789925 2.748119 16 H 4.629003 5.519363 4.575836 3.497823 3.650575 6 7 8 9 10 6 H 0.000000 7 C 2.215070 0.000000 8 H 2.923162 1.077993 0.000000 9 C 2.832288 3.222992 2.914957 0.000000 10 H 2.896436 2.956316 2.499191 1.080371 0.000000 11 C 3.933634 4.538260 4.178453 1.324419 2.091342 12 H 4.254191 5.140483 4.926722 2.102782 3.043416 13 H 4.807278 5.234289 4.712322 2.105271 2.469680 14 C 2.970610 1.323186 2.083444 4.517458 4.152517 15 H 2.952462 2.102324 3.040146 5.087595 4.777573 16 H 4.016953 2.104558 2.457166 5.237955 4.783097 11 12 13 14 15 11 C 0.000000 12 H 1.077968 0.000000 13 H 1.075697 1.825561 0.000000 14 C 5.838951 6.432974 6.514341 0.000000 15 H 6.389481 6.891746 7.132572 1.078183 0.000000 16 H 6.547761 7.212749 7.132026 1.075944 1.825280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709651 0.687645 0.354015 2 1 0 -1.227234 1.638033 0.214036 3 1 0 -0.609466 0.535981 1.427570 4 6 0 0.713105 0.795643 -0.260056 5 1 0 1.221527 1.681563 0.100281 6 1 0 0.585912 0.892592 -1.343225 7 6 0 1.609713 -0.375960 0.156490 8 1 0 1.109548 -1.213650 0.614944 9 6 0 -1.599937 -0.438344 -0.129749 10 1 0 -1.108508 -1.312153 -0.532436 11 6 0 -2.921935 -0.369835 -0.088329 12 1 0 -3.439999 0.571917 -0.006308 13 1 0 -3.543842 -1.246671 -0.127247 14 6 0 2.916689 -0.415036 -0.046263 15 1 0 3.403804 0.242759 -0.748049 16 1 0 3.560343 -1.095046 0.483787 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9348147 1.4773584 1.3741765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9478993988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.029467 0.001894 -0.003066 Ang= 3.40 deg. 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 canonical form, NReq=4722389. 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) = -231.668119385 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964325 0.010121872 0.006142224 2 1 0.000497364 -0.003573577 0.001064298 3 1 0.002111785 0.002555728 0.001237943 4 6 -0.002110262 -0.007324696 -0.015439922 5 1 -0.005678761 0.005415139 -0.002264725 6 1 0.003841435 -0.005800891 0.005681713 7 6 0.006206693 0.000851384 -0.011533475 8 1 -0.001635105 0.002250372 0.014417509 9 6 0.003426064 0.006116476 -0.009355774 10 1 -0.008548472 -0.007989028 0.011121007 11 6 0.004537394 -0.002058535 -0.000171487 12 1 -0.004584687 -0.006257452 0.011787911 13 1 0.007208287 0.004937193 -0.011267592 14 6 -0.004260061 0.000729567 -0.000821065 15 1 -0.003366736 0.004672336 0.012058582 16 1 0.000390737 -0.004645889 -0.012657148 ------------------------------------------------------------------- Cartesian Forces: Max 0.015439922 RMS 0.006780602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016135052 RMS 0.005451310 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.11D-02 DEPred=-5.19D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 8.4853D-01 2.0158D+00 Trust test= 9.83D-01 RLast= 6.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01256 0.01260 Eigenvalues --- 0.02681 0.02682 0.02683 0.03224 0.03610 Eigenvalues --- 0.04096 0.05168 0.05342 0.09127 0.10042 Eigenvalues --- 0.12967 0.14078 0.15959 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16305 0.21014 0.21903 Eigenvalues --- 0.21969 0.23366 0.28245 0.28482 0.28642 Eigenvalues --- 0.36592 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37374 Eigenvalues --- 0.53904 0.55424 RFO step: Lambda=-1.28657518D-02 EMin= 2.36779205D-03 Quartic linear search produced a step of 0.55863. Iteration 1 RMS(Cart)= 0.10809772 RMS(Int)= 0.02067398 Iteration 2 RMS(Cart)= 0.02271479 RMS(Int)= 0.00092528 Iteration 3 RMS(Cart)= 0.00060268 RMS(Int)= 0.00075327 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00075327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06207 -0.00358 -0.01167 -0.00009 -0.01175 2.05032 R2 2.05760 -0.00074 -0.00342 0.00191 -0.00151 2.05609 R3 2.93546 -0.00682 -0.04073 0.01460 -0.02613 2.90932 R4 2.86248 0.00008 -0.00417 0.00521 0.00104 2.86352 R5 2.04684 -0.00049 -0.01440 0.01485 0.00045 2.04729 R6 2.06908 -0.00577 -0.01922 0.00004 -0.01918 2.04991 R7 2.89694 -0.00413 -0.00687 -0.01218 -0.01905 2.87789 R8 2.03711 -0.00145 -0.00695 0.00222 -0.00472 2.03239 R9 2.50046 -0.00736 -0.04802 0.02944 -0.01858 2.48188 R10 2.04161 -0.00266 -0.00641 -0.00303 -0.00944 2.03216 R11 2.50279 -0.00747 -0.05683 0.03853 -0.01830 2.48449 R12 2.03706 -0.00200 -0.00935 0.00289 -0.00646 2.03060 R13 2.03277 -0.00147 -0.01305 0.00889 -0.00416 2.02862 R14 2.03747 -0.00182 -0.01028 0.00459 -0.00570 2.03177 R15 2.03324 -0.00166 -0.01079 0.00562 -0.00517 2.02807 A1 1.86653 -0.00263 -0.02253 0.02622 0.00164 1.86816 A2 1.89988 0.00457 0.01061 0.00247 0.01293 1.91281 A3 1.90464 0.00490 0.05012 -0.04805 -0.00010 1.90453 A4 1.89144 0.00271 0.02985 -0.01896 0.01303 1.90447 A5 1.83944 0.00744 0.02911 0.03287 0.06268 1.90212 A6 2.05302 -0.01614 -0.09395 0.00915 -0.08400 1.96902 A7 1.93401 -0.00677 -0.06664 0.02965 -0.03631 1.89770 A8 1.86589 0.00650 0.05454 -0.01719 0.03786 1.90375 A9 1.95535 -0.00017 -0.02341 0.03281 0.00918 1.96452 A10 1.88727 -0.00076 -0.00620 -0.00616 -0.00956 1.87771 A11 1.83399 0.00715 0.06817 -0.00575 0.06227 1.89627 A12 1.98714 -0.00650 -0.03410 -0.03224 -0.06539 1.92175 A13 2.02426 0.00015 0.00968 -0.00946 -0.00022 2.02404 A14 2.16354 0.00138 -0.00125 0.01155 0.00985 2.17340 A15 2.09499 -0.00151 -0.00827 -0.00078 -0.00949 2.08549 A16 2.04083 -0.00139 0.02497 -0.03842 -0.01356 2.02727 A17 2.13913 0.00413 -0.02059 0.05189 0.03120 2.17033 A18 2.10312 -0.00273 -0.00426 -0.01320 -0.01756 2.08555 A19 2.12620 -0.00016 -0.00046 -0.00032 -0.00082 2.12538 A20 2.13387 -0.00069 -0.01399 0.01247 -0.00156 2.13231 A21 2.02309 0.00084 0.01444 -0.01201 0.00238 2.02547 A22 2.12701 0.00011 -0.00276 0.00506 0.00229 2.12931 A23 2.13420 -0.00101 -0.00864 0.00264 -0.00601 2.12819 A24 2.02191 0.00090 0.01137 -0.00760 0.00376 2.02567 D1 0.88258 -0.00088 -0.01400 0.01145 -0.00369 0.87889 D2 -1.17017 -0.00012 -0.00660 0.01288 0.00611 -1.16406 D3 2.92470 0.00357 0.01180 0.04424 0.05607 2.98077 D4 -1.14150 -0.00168 -0.00850 -0.01067 -0.02006 -1.16156 D5 3.08894 -0.00093 -0.00110 -0.00924 -0.01026 3.07867 D6 0.90063 0.00277 0.01730 0.02212 0.03970 0.94032 D7 3.05936 -0.00272 -0.00935 -0.04515 -0.05460 3.00476 D8 1.00661 -0.00196 -0.00195 -0.04372 -0.04481 0.96180 D9 -1.18170 0.00173 0.01645 -0.01236 0.00515 -1.17655 D10 2.60504 -0.00062 0.00604 0.01815 0.02308 2.62812 D11 -0.52040 -0.00125 -0.00003 -0.00109 -0.00233 -0.52273 D12 -1.67894 0.00238 0.01379 0.04293 0.05833 -1.62061 D13 1.47880 0.00175 0.00772 0.02369 0.03292 1.51172 D14 0.43063 0.00143 0.01768 0.04964 0.06697 0.49760 D15 -2.69482 0.00081 0.01161 0.03040 0.04156 -2.65326 D16 0.22940 0.00189 0.01987 -0.03423 -0.01400 0.21540 D17 -2.94246 0.00293 0.02463 0.01583 0.04097 -2.90148 D18 2.33072 -0.00191 -0.02895 0.01610 -0.01262 2.31811 D19 -0.84114 -0.00087 -0.02419 0.06616 0.04236 -0.79878 D20 -1.89060 -0.00174 -0.00876 -0.01260 -0.02219 -1.91278 D21 1.22073 -0.00070 -0.00400 0.03746 0.03279 1.25351 D22 -0.29555 0.01090 0.10849 0.10244 0.21105 -0.08449 D23 2.83450 0.01092 0.10442 0.11314 0.21768 3.05218 D24 2.81462 0.01201 0.11382 0.15430 0.26800 3.08262 D25 -0.33852 0.01203 0.10975 0.16499 0.27462 -0.06390 D26 0.34031 -0.01175 -0.11347 -0.12811 -0.24165 0.09865 D27 -2.79365 -0.01184 -0.10530 -0.15102 -0.25640 -3.05005 D28 -2.78458 -0.01242 -0.12016 -0.14782 -0.26792 -3.05249 D29 0.36465 -0.01250 -0.11199 -0.17074 -0.28266 0.08199 Item Value Threshold Converged? Maximum Force 0.016135 0.000450 NO RMS Force 0.005451 0.000300 NO Maximum Displacement 0.444363 0.001800 NO RMS Displacement 0.122559 0.001200 NO Predicted change in Energy=-1.872639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991823 -0.818237 1.145326 2 1 0 -4.293469 0.221484 1.073382 3 1 0 -4.352780 -1.189419 2.102275 4 6 0 -2.455530 -0.913464 1.114576 5 1 0 -2.049524 -0.223396 1.844419 6 1 0 -2.100582 -0.603456 0.137530 7 6 0 -1.950452 -2.314001 1.434975 8 1 0 -2.691809 -3.093152 1.436254 9 6 0 -4.651737 -1.604797 0.030876 10 1 0 -4.112853 -2.464179 -0.326186 11 6 0 -5.817529 -1.305951 -0.498412 12 1 0 -6.349669 -0.412603 -0.227474 13 1 0 -6.291166 -1.933473 -1.229358 14 6 0 -0.703971 -2.607113 1.726985 15 1 0 0.078963 -1.871367 1.686020 16 1 0 -0.407842 -3.594687 2.024954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084982 0.000000 3 H 1.088034 1.747223 0.000000 4 C 1.539548 2.160515 2.156677 0.000000 5 H 2.148276 2.414065 2.510912 1.083377 0.000000 6 H 2.153735 2.522915 3.045648 1.084765 1.749436 7 C 2.547234 3.471191 2.735170 1.522913 2.132625 8 H 2.636269 3.699163 2.612778 2.215929 2.968944 9 C 1.515310 2.133185 2.133684 2.544734 3.459584 10 H 2.211136 3.033843 2.753181 2.688351 3.740316 11 C 2.504585 2.669523 2.987079 3.749508 4.567127 12 H 2.758362 2.514409 3.165240 4.149251 4.777007 13 H 3.488533 3.733262 3.925652 4.609398 5.510354 14 C 3.787925 4.616564 3.932494 2.512260 2.739783 15 H 4.239426 4.886053 4.503184 2.769076 2.696545 16 H 4.618154 5.528721 4.621021 3.494391 3.754107 6 7 8 9 10 6 H 0.000000 7 C 2.152178 0.000000 8 H 2.869638 1.075493 0.000000 9 C 2.742709 3.125925 2.834010 0.000000 10 H 2.779669 2.792887 2.349717 1.075373 0.000000 11 C 3.835833 4.439418 4.087437 1.314733 2.068108 12 H 4.269004 5.072688 4.830453 2.090704 3.036784 13 H 4.604164 5.107374 4.626632 2.093787 2.417110 14 C 2.914024 1.313355 2.066944 4.412061 3.982012 15 H 2.959026 2.092242 3.038473 5.018973 4.687401 16 H 3.921123 2.089947 2.411350 5.093787 4.531337 11 12 13 14 15 11 C 0.000000 12 H 1.074547 0.000000 13 H 1.073498 1.822152 0.000000 14 C 5.726595 6.364723 6.356926 0.000000 15 H 6.313482 6.864165 7.005843 1.075168 0.000000 16 H 6.392996 7.106645 6.925582 1.073211 1.822550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706609 0.762514 0.357785 2 1 0 -1.236035 1.678702 0.118005 3 1 0 -0.585937 0.737634 1.438820 4 6 0 0.683126 0.780812 -0.304415 5 1 0 1.170862 1.717771 -0.063733 6 1 0 0.563046 0.741128 -1.381783 7 6 0 1.569638 -0.364592 0.166127 8 1 0 1.077329 -1.144517 0.719331 9 6 0 -1.546664 -0.423189 -0.071843 10 1 0 -1.006679 -1.309496 -0.353452 11 6 0 -2.860918 -0.427343 -0.107121 12 1 0 -3.435014 0.459747 0.088161 13 1 0 -3.423739 -1.311813 -0.338084 14 6 0 2.865245 -0.435082 -0.037185 15 1 0 3.389529 0.293319 -0.629253 16 1 0 3.463721 -1.221196 0.381899 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3477232 1.5394510 1.4205870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7789101397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.022587 0.000511 -0.002033 Ang= 2.60 deg. 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 canonical form, NReq=4722528. 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) = -231.685671814 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002238493 0.000957959 -0.001790887 2 1 0.000176027 0.000017733 0.000628484 3 1 0.001333333 -0.000321512 -0.000429761 4 6 0.002104323 -0.001507419 -0.001194213 5 1 0.001257284 0.000848915 -0.000284937 6 1 0.000062159 0.000315631 -0.000842930 7 6 -0.004073046 0.002423360 0.000325971 8 1 -0.000118718 -0.000359657 0.002613458 9 6 0.001157459 -0.000021802 0.000291410 10 1 -0.001856641 -0.002786807 0.002304435 11 6 -0.001450801 0.001524686 -0.002180548 12 1 -0.001939169 -0.001381410 0.002666657 13 1 0.002095397 0.001309616 -0.002282589 14 6 0.003718689 -0.000860651 0.000532426 15 1 -0.000545809 0.000913812 0.003026212 16 1 0.000318005 -0.001072453 -0.003383188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073046 RMS 0.001717334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003579629 RMS 0.001270696 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-02 DEPred=-1.87D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2620D+00 Trust test= 9.37D-01 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01252 0.01275 Eigenvalues --- 0.02680 0.02682 0.02685 0.03497 0.03940 Eigenvalues --- 0.04094 0.05265 0.05318 0.09203 0.09300 Eigenvalues --- 0.12701 0.14117 0.15958 0.15997 0.15999 Eigenvalues --- 0.16000 0.16005 0.16282 0.21202 0.21925 Eigenvalues --- 0.21982 0.23471 0.28338 0.28487 0.28721 Eigenvalues --- 0.36623 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37249 0.37375 Eigenvalues --- 0.53939 0.55893 RFO step: Lambda=-1.60835684D-03 EMin= 2.35781491D-03 Quartic linear search produced a step of 0.23304. Iteration 1 RMS(Cart)= 0.09280671 RMS(Int)= 0.00314520 Iteration 2 RMS(Cart)= 0.00526358 RMS(Int)= 0.00011640 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00011595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 -0.00007 -0.00274 0.00267 -0.00007 2.05025 R2 2.05609 -0.00071 -0.00035 -0.00114 -0.00149 2.05460 R3 2.90932 0.00266 -0.00609 0.01753 0.01144 2.92076 R4 2.86352 0.00098 0.00024 0.00390 0.00415 2.86767 R5 2.04729 0.00082 0.00010 0.00338 0.00348 2.05077 R6 2.04991 0.00087 -0.00447 0.00734 0.00287 2.05278 R7 2.87789 -0.00054 -0.00444 0.00152 -0.00292 2.87497 R8 2.03239 0.00035 -0.00110 0.00213 0.00103 2.03342 R9 2.48188 0.00358 -0.00433 0.00994 0.00561 2.48750 R10 2.03216 0.00053 -0.00220 0.00363 0.00143 2.03359 R11 2.48449 0.00220 -0.00427 0.00681 0.00255 2.48703 R12 2.03060 0.00048 -0.00151 0.00300 0.00150 2.03210 R13 2.02862 -0.00014 -0.00097 0.00043 -0.00054 2.02807 R14 2.03177 0.00011 -0.00133 0.00164 0.00031 2.03209 R15 2.02807 0.00014 -0.00120 0.00149 0.00028 2.02836 A1 1.86816 0.00033 0.00038 0.00008 0.00031 1.86847 A2 1.91281 -0.00074 0.00301 -0.01385 -0.01116 1.90165 A3 1.90453 -0.00018 -0.00002 -0.00229 -0.00262 1.90191 A4 1.90447 -0.00079 0.00304 -0.00681 -0.00355 1.90092 A5 1.90212 0.00031 0.01461 -0.00192 0.01276 1.91488 A6 1.96902 0.00105 -0.01958 0.02370 0.00407 1.97309 A7 1.89770 0.00070 -0.00846 0.01546 0.00687 1.90457 A8 1.90375 -0.00055 0.00882 -0.01437 -0.00552 1.89823 A9 1.96452 0.00044 0.00214 0.00318 0.00526 1.96979 A10 1.87771 -0.00030 -0.00223 -0.00439 -0.00638 1.87133 A11 1.89627 -0.00053 0.01451 -0.01325 0.00131 1.89758 A12 1.92175 0.00023 -0.01524 0.01315 -0.00199 1.91976 A13 2.02404 0.00086 -0.00005 0.00665 0.00628 2.03032 A14 2.17340 0.00000 0.00230 -0.00069 0.00128 2.17468 A15 2.08549 -0.00085 -0.00221 -0.00487 -0.00740 2.07810 A16 2.02727 0.00013 -0.00316 0.00453 0.00132 2.02859 A17 2.17033 0.00053 0.00727 -0.00235 0.00488 2.17520 A18 2.08555 -0.00066 -0.00409 -0.00203 -0.00617 2.07938 A19 2.12538 0.00058 -0.00019 0.00495 0.00474 2.13012 A20 2.13231 -0.00097 -0.00036 -0.00699 -0.00737 2.12494 A21 2.02547 0.00039 0.00055 0.00212 0.00265 2.02812 A22 2.12931 0.00005 0.00053 0.00041 0.00093 2.13024 A23 2.12819 -0.00036 -0.00140 -0.00154 -0.00297 2.12523 A24 2.02567 0.00031 0.00088 0.00117 0.00203 2.02770 D1 0.87889 -0.00056 -0.00086 -0.08556 -0.08643 0.79246 D2 -1.16406 -0.00028 0.00142 -0.08098 -0.07957 -1.24363 D3 2.98077 -0.00047 0.01307 -0.08966 -0.07662 2.90414 D4 -1.16156 -0.00008 -0.00467 -0.07385 -0.07853 -1.24009 D5 3.07867 0.00020 -0.00239 -0.06927 -0.07166 3.00701 D6 0.94032 0.00001 0.00925 -0.07795 -0.06872 0.87160 D7 3.00476 -0.00061 -0.01273 -0.08230 -0.09499 2.90976 D8 0.96180 -0.00033 -0.01044 -0.07772 -0.08812 0.87368 D9 -1.17655 -0.00052 0.00120 -0.08640 -0.08518 -1.26173 D10 2.62812 0.00020 0.00538 0.14067 0.14608 2.77421 D11 -0.52273 0.00037 -0.00054 0.15898 0.15849 -0.36424 D12 -1.62061 0.00067 0.01359 0.13842 0.15215 -1.46846 D13 1.51172 0.00084 0.00767 0.15673 0.16456 1.67628 D14 0.49760 0.00057 0.01561 0.14404 0.15945 0.65705 D15 -2.65326 0.00074 0.00968 0.16236 0.17186 -2.48140 D16 0.21540 -0.00004 -0.00326 0.04742 0.04413 0.25953 D17 -2.90148 -0.00051 0.00955 -0.00459 0.00485 -2.89664 D18 2.31811 0.00075 -0.00294 0.05983 0.05709 2.37519 D19 -0.79878 0.00028 0.00987 0.00783 0.01781 -0.78098 D20 -1.91278 0.00021 -0.00517 0.05423 0.04902 -1.86376 D21 1.25351 -0.00027 0.00764 0.00223 0.00974 1.26325 D22 -0.08449 0.00302 0.04919 0.04786 0.09698 0.01249 D23 3.05218 0.00331 0.05073 0.05841 0.10907 -3.12194 D24 3.08262 0.00251 0.06246 -0.00600 0.05652 3.13914 D25 -0.06390 0.00280 0.06400 0.00454 0.06861 0.00471 D26 0.09865 -0.00315 -0.05632 -0.03889 -0.09520 0.00345 D27 -3.05005 -0.00292 -0.05975 -0.02421 -0.08395 -3.13400 D28 -3.05249 -0.00296 -0.06244 -0.01997 -0.08241 -3.13491 D29 0.08199 -0.00274 -0.06587 -0.00528 -0.07117 0.01083 Item Value Threshold Converged? Maximum Force 0.003580 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.260690 0.001800 NO RMS Displacement 0.092214 0.001200 NO Predicted change in Energy=-1.681965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015261 -0.871375 1.177223 2 1 0 -4.319815 0.169097 1.135119 3 1 0 -4.336196 -1.258828 2.141061 4 6 0 -2.473709 -0.947030 1.094932 5 1 0 -2.045274 -0.205157 1.761092 6 1 0 -2.164672 -0.689771 0.085809 7 6 0 -1.928125 -2.315961 1.472993 8 1 0 -2.641107 -3.121176 1.506772 9 6 0 -4.707871 -1.633629 0.062736 10 1 0 -4.250804 -2.561478 -0.234321 11 6 0 -5.803613 -1.234769 -0.547453 12 1 0 -6.295451 -0.313125 -0.292457 13 1 0 -6.259096 -1.815082 -1.326910 14 6 0 -0.664086 -2.569479 1.738788 15 1 0 0.088762 -1.801964 1.716835 16 1 0 -0.325453 -3.558084 1.983923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 H 1.087245 1.746757 0.000000 4 C 1.545600 2.157652 2.158810 0.000000 5 H 2.160000 2.388607 2.550082 1.085219 0.000000 6 H 2.156118 2.546241 3.043583 1.086285 1.748050 7 C 2.555473 3.465523 2.713420 1.521369 2.133593 8 H 2.656785 3.712423 2.596919 2.219132 2.987117 9 C 1.517504 2.133170 2.144307 2.555059 3.466174 10 H 2.214585 3.055515 2.710467 2.744344 3.794507 11 C 2.510929 2.646421 3.063005 3.724041 4.529303 12 H 2.769633 2.484682 3.264206 4.114899 4.721516 13 H 3.492285 3.709361 4.004221 4.576897 5.466617 14 C 3.798590 4.607447 3.919696 2.514284 2.738284 15 H 4.242662 4.864054 4.478304 2.771990 2.665682 16 H 4.635067 5.528768 4.625724 3.496127 3.774859 6 7 8 9 10 6 H 0.000000 7 C 2.150518 0.000000 8 H 2.856196 1.076037 0.000000 9 C 2.712795 3.190829 2.927379 0.000000 10 H 2.820943 2.893102 2.436348 1.076131 0.000000 11 C 3.733622 4.502287 4.216612 1.316082 2.066259 12 H 4.165127 5.118759 4.947383 2.095305 3.039581 13 H 4.475088 5.181471 4.777602 2.090536 2.405014 14 C 2.918458 1.316326 2.065627 4.476289 4.093626 15 H 2.995860 2.095587 3.039183 5.076619 4.818268 16 H 3.900356 2.091047 2.404333 5.157526 4.617598 11 12 13 14 15 11 C 0.000000 12 H 1.075339 0.000000 13 H 1.073211 1.824086 0.000000 14 C 5.781270 6.397606 6.424310 0.000000 15 H 6.337885 6.856534 7.039876 1.075333 0.000000 16 H 6.466521 7.166068 7.014826 1.073360 1.823970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701929 0.726968 0.400027 2 1 0 -1.224051 1.651737 0.177995 3 1 0 -0.533928 0.705556 1.474000 4 6 0 0.665224 0.736725 -0.320860 5 1 0 1.138026 1.702341 -0.173394 6 1 0 0.498388 0.619960 -1.387886 7 6 0 1.605524 -0.349100 0.180521 8 1 0 1.159746 -1.132305 0.768507 9 6 0 -1.578531 -0.443849 -0.004421 10 1 0 -1.074738 -1.380183 -0.170338 11 6 0 -2.883514 -0.381333 -0.163107 12 1 0 -3.433180 0.531063 -0.015608 13 1 0 -3.460106 -1.241771 -0.444121 14 6 0 2.896995 -0.393742 -0.070126 15 1 0 3.391475 0.361868 -0.653980 16 1 0 3.515749 -1.192279 0.292621 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7765517 1.5047331 1.4043103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1255102790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001923 -0.001937 -0.000654 Ang= 0.32 deg. 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 canonical form, NReq=4722473. 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) = -231.687286794 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002056993 0.001467674 -0.000188071 2 1 -0.000738981 -0.000442119 0.000251499 3 1 0.000595430 -0.000718174 -0.000193851 4 6 0.000777573 -0.000927708 0.000600503 5 1 -0.000363303 0.000304262 -0.000459884 6 1 -0.000055859 -0.000724529 0.000216236 7 6 0.000181536 0.000005618 -0.002494279 8 1 -0.000320635 -0.000001184 -0.000040546 9 6 0.002228875 0.000652652 0.000890036 10 1 -0.000066696 -0.000636065 0.000925244 11 6 -0.000227998 0.000802140 0.000076307 12 1 0.000486536 -0.000149634 -0.000173297 13 1 0.000026239 -0.000109869 -0.000079082 14 6 -0.000015242 0.000332425 0.000068400 15 1 -0.000228843 0.000058765 0.000139909 16 1 -0.000221635 0.000085745 0.000460876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494279 RMS 0.000739498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803323 RMS 0.000647029 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 Update second derivatives using D2CorX and points 5 6 DE= -1.61D-03 DEPred=-1.68D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.4000D+00 1.5805D+00 Trust test= 9.60D-01 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00271 0.01247 0.01318 Eigenvalues --- 0.02680 0.02682 0.02693 0.03562 0.03963 Eigenvalues --- 0.04216 0.05289 0.05394 0.09243 0.09341 Eigenvalues --- 0.12772 0.14221 0.15949 0.15995 0.16000 Eigenvalues --- 0.16001 0.16014 0.16361 0.21568 0.21921 Eigenvalues --- 0.21981 0.23812 0.28300 0.28533 0.29360 Eigenvalues --- 0.36639 0.37214 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37289 0.37384 Eigenvalues --- 0.53980 0.56058 RFO step: Lambda=-1.02922021D-03 EMin= 1.77437749D-03 Quartic linear search produced a step of 0.11788. Iteration 1 RMS(Cart)= 0.10404030 RMS(Int)= 0.00616439 Iteration 2 RMS(Cart)= 0.01043923 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00004352 RMS(Int)= 0.00002848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 -0.00023 -0.00001 -0.00021 -0.00022 2.05003 R2 2.05460 -0.00009 -0.00018 -0.00041 -0.00058 2.05401 R3 2.92076 -0.00012 0.00135 0.00288 0.00422 2.92499 R4 2.86767 -0.00260 0.00049 -0.00890 -0.00842 2.85925 R5 2.05077 -0.00022 0.00041 0.00052 0.00093 2.05169 R6 2.05278 -0.00039 0.00034 0.00009 0.00043 2.05321 R7 2.87497 -0.00111 -0.00034 -0.00461 -0.00496 2.87001 R8 2.03342 0.00021 0.00012 0.00108 0.00120 2.03462 R9 2.48750 -0.00040 0.00066 0.00176 0.00243 2.48992 R10 2.03359 0.00026 0.00017 0.00127 0.00144 2.03504 R11 2.48703 0.00001 0.00030 0.00232 0.00262 2.48966 R12 2.03210 -0.00039 0.00018 -0.00048 -0.00030 2.03179 R13 2.02807 0.00011 -0.00006 0.00070 0.00064 2.02871 R14 2.03209 -0.00012 0.00004 0.00011 0.00015 2.03223 R15 2.02836 -0.00004 0.00003 0.00035 0.00038 2.02874 A1 1.86847 -0.00027 0.00004 0.00576 0.00580 1.87427 A2 1.90165 0.00119 -0.00132 0.00860 0.00730 1.90894 A3 1.90191 0.00078 -0.00031 0.00326 0.00298 1.90489 A4 1.90092 0.00060 -0.00042 -0.00365 -0.00412 1.89680 A5 1.91488 0.00063 0.00150 -0.00278 -0.00134 1.91354 A6 1.97309 -0.00280 0.00048 -0.01025 -0.00980 1.96329 A7 1.90457 -0.00046 0.00081 0.00485 0.00564 1.91021 A8 1.89823 0.00054 -0.00065 -0.00377 -0.00443 1.89380 A9 1.96979 -0.00036 0.00062 0.00030 0.00090 1.97068 A10 1.87133 0.00001 -0.00075 -0.00055 -0.00129 1.87005 A11 1.89758 0.00089 0.00015 0.00418 0.00431 1.90189 A12 1.91976 -0.00060 -0.00023 -0.00496 -0.00520 1.91455 A13 2.03032 -0.00011 0.00074 -0.00066 -0.00002 2.03030 A14 2.17468 -0.00027 0.00015 -0.00066 -0.00061 2.17407 A15 2.07810 0.00039 -0.00087 0.00166 0.00068 2.07878 A16 2.02859 -0.00032 0.00016 -0.00390 -0.00374 2.02485 A17 2.17520 -0.00036 0.00057 0.00036 0.00094 2.17614 A18 2.07938 0.00069 -0.00073 0.00354 0.00281 2.08220 A19 2.13012 -0.00020 0.00056 -0.00033 0.00021 2.13033 A20 2.12494 0.00001 -0.00087 -0.00028 -0.00117 2.12378 A21 2.02812 0.00019 0.00031 0.00065 0.00095 2.02907 A22 2.13024 -0.00013 0.00011 -0.00042 -0.00036 2.12988 A23 2.12523 -0.00007 -0.00035 -0.00028 -0.00067 2.12455 A24 2.02770 0.00020 0.00024 0.00081 0.00100 2.02871 D1 0.79246 0.00018 -0.01019 0.02273 0.01254 0.80500 D2 -1.24363 0.00011 -0.00938 0.02282 0.01345 -1.23018 D3 2.90414 0.00074 -0.00903 0.03164 0.02261 2.92676 D4 -1.24009 -0.00049 -0.00926 0.01312 0.00386 -1.23623 D5 3.00701 -0.00055 -0.00845 0.01320 0.00477 3.01178 D6 0.87160 0.00007 -0.00810 0.02202 0.01393 0.88553 D7 2.90976 0.00016 -0.01120 0.02619 0.01496 2.92473 D8 0.87368 0.00010 -0.01039 0.02627 0.01587 0.88955 D9 -1.26173 0.00073 -0.01004 0.03509 0.02504 -1.23670 D10 2.77421 0.00055 0.01722 0.18659 0.20381 2.97802 D11 -0.36424 0.00043 0.01868 0.18271 0.20139 -0.16285 D12 -1.46846 0.00103 0.01794 0.19384 0.21176 -1.25670 D13 1.67628 0.00091 0.01940 0.18995 0.20934 1.88562 D14 0.65705 0.00034 0.01880 0.18012 0.19893 0.85597 D15 -2.48140 0.00022 0.02026 0.17624 0.19651 -2.28489 D16 0.25953 0.00014 0.00520 0.08091 0.08612 0.34565 D17 -2.89664 0.00064 0.00057 0.10936 0.10992 -2.78672 D18 2.37519 -0.00006 0.00673 0.09017 0.09691 2.47210 D19 -0.78098 0.00044 0.00210 0.11862 0.12071 -0.66026 D20 -1.86376 0.00013 0.00578 0.08912 0.09490 -1.76886 D21 1.26325 0.00063 0.00115 0.11757 0.11870 1.38196 D22 0.01249 -0.00010 0.01143 0.00622 0.01764 0.03013 D23 -3.12194 -0.00068 0.01286 -0.01321 -0.00037 -3.12231 D24 3.13914 0.00041 0.00666 0.03538 0.04205 -3.10200 D25 0.00471 -0.00018 0.00809 0.01594 0.02404 0.02875 D26 0.00345 0.00033 -0.01122 -0.00433 -0.01555 -0.01210 D27 -3.13400 0.00005 -0.00990 -0.01455 -0.02444 3.12474 D28 -3.13491 0.00021 -0.00971 -0.00831 -0.01803 3.13024 D29 0.01083 -0.00007 -0.00839 -0.01853 -0.02693 -0.01610 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.393017 0.001800 NO RMS Displacement 0.105078 0.001200 NO Predicted change in Energy=-6.734504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.032208 -0.890701 1.223984 2 1 0 -4.356971 0.143834 1.190482 3 1 0 -4.302780 -1.284632 2.200222 4 6 0 -2.492776 -0.950724 1.074506 5 1 0 -2.037292 -0.210465 1.725133 6 1 0 -2.234659 -0.682230 0.053825 7 6 0 -1.919515 -2.317805 1.404732 8 1 0 -2.608612 -3.144521 1.374610 9 6 0 -4.749378 -1.671072 0.144164 10 1 0 -4.397383 -2.674430 -0.026346 11 6 0 -5.748872 -1.206984 -0.577888 12 1 0 -6.142133 -0.216137 -0.437968 13 1 0 -6.213612 -1.798660 -1.343684 14 6 0 -0.662068 -2.543006 1.727544 15 1 0 0.057634 -1.747881 1.806996 16 1 0 -0.301148 -3.532396 1.935829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084830 0.000000 3 H 1.086936 1.750150 0.000000 4 C 1.547836 2.164885 2.157509 0.000000 5 H 2.166462 2.406718 2.551858 1.085709 0.000000 6 H 2.154975 2.545306 3.040894 1.086510 1.747795 7 C 2.555927 3.470844 2.716653 1.518745 2.134809 8 H 2.670022 3.728799 2.647835 2.217257 3.009644 9 C 1.513051 2.131349 2.139196 2.544934 3.462405 10 H 2.208702 3.070002 2.626422 2.794739 3.835209 11 C 2.508728 2.624734 3.132907 3.660360 4.480266 12 H 2.769279 2.442996 3.388944 4.018084 4.639909 13 H 3.489389 3.693561 4.058913 4.517882 5.420484 14 C 3.787020 4.599984 3.880942 2.512631 2.707766 15 H 4.219178 4.842253 4.402549 2.770667 2.599820 16 H 4.626670 5.524482 4.597326 3.494301 3.754173 6 7 8 9 10 6 H 0.000000 7 C 2.144614 0.000000 8 H 2.819077 1.076672 0.000000 9 C 2.703661 3.164715 2.875401 0.000000 10 H 2.941542 2.883573 2.320208 1.076894 0.000000 11 C 3.608895 4.452941 4.174630 1.317469 2.069811 12 H 3.965785 5.063897 4.934232 2.096539 3.042497 13 H 4.362513 5.124702 4.711316 2.091399 2.408535 14 C 2.955819 1.317610 2.067707 4.469168 4.128677 15 H 3.076334 2.096604 3.040794 5.087069 4.905794 16 H 3.924774 2.091987 2.406201 5.144059 4.622270 11 12 13 14 15 11 C 0.000000 12 H 1.075179 0.000000 13 H 1.073549 1.824776 0.000000 14 C 5.742433 6.335208 6.387968 0.000000 15 H 6.300457 6.769284 7.018397 1.075411 0.000000 16 H 6.434595 7.123874 6.979848 1.073563 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696156 0.724972 0.450833 2 1 0 -1.232297 1.645551 0.246030 3 1 0 -0.480142 0.704956 1.515900 4 6 0 0.642331 0.726471 -0.326499 5 1 0 1.132184 1.687222 -0.200938 6 1 0 0.426389 0.612977 -1.385268 7 6 0 1.588702 -0.372798 0.123588 8 1 0 1.144077 -1.199166 0.651459 9 6 0 -1.574818 -0.452150 0.087981 10 1 0 -1.098663 -1.417999 0.098654 11 6 0 -2.850067 -0.365467 -0.231314 12 1 0 -3.372068 0.574376 -0.246105 13 1 0 -3.425254 -1.232429 -0.495972 14 6 0 2.890387 -0.368559 -0.080598 15 1 0 3.388290 0.449233 -0.570310 16 1 0 3.515207 -1.179534 0.242602 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5886373 1.5231374 1.4233805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5075436424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004391 -0.000791 -0.000458 Ang= -0.51 deg. 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 canonical form, NReq=4722586. 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) = -231.688134104 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489962 0.000194078 0.001115586 2 1 0.000051287 -0.000418131 0.000232716 3 1 0.000185970 -0.000132093 0.000223241 4 6 0.001109643 0.000290252 -0.000803636 5 1 -0.000721957 -0.000123579 -0.000373300 6 1 -0.000348662 -0.000610405 0.000134412 7 6 0.001064948 -0.000307085 0.001192306 8 1 0.001034995 0.000025992 -0.001878899 9 6 -0.000225820 0.000503825 -0.000303670 10 1 -0.000338763 0.000632510 -0.000238338 11 6 0.001681539 -0.000181723 0.000135079 12 1 0.000794722 -0.000123846 -0.000314796 13 1 -0.000591417 -0.000233098 0.000702322 14 6 -0.001923090 0.000499497 0.000882994 15 1 -0.000033267 -0.000249934 -0.001217270 16 1 -0.000250164 0.000233741 0.000511251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923090 RMS 0.000741333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145016 RMS 0.000583300 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 6 7 DE= -8.47D-04 DEPred=-6.73D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 2.6581D+00 1.7042D+00 Trust test= 1.26D+00 RLast= 5.68D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00262 0.00310 0.01252 0.01473 Eigenvalues --- 0.02681 0.02686 0.02863 0.03881 0.04148 Eigenvalues --- 0.05041 0.05294 0.05590 0.09193 0.09380 Eigenvalues --- 0.12687 0.14141 0.15934 0.15999 0.16000 Eigenvalues --- 0.16008 0.16085 0.16669 0.21373 0.21919 Eigenvalues --- 0.22214 0.24014 0.28230 0.28451 0.29279 Eigenvalues --- 0.36684 0.37214 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37262 0.37362 0.37709 Eigenvalues --- 0.53962 0.57747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.41130690D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.52650 -1.52650 Iteration 1 RMS(Cart)= 0.12695440 RMS(Int)= 0.29729617 Iteration 2 RMS(Cart)= 0.12595566 RMS(Int)= 0.21500153 Iteration 3 RMS(Cart)= 0.12677717 RMS(Int)= 0.13432157 Iteration 4 RMS(Cart)= 0.12552929 RMS(Int)= 0.06296553 Iteration 5 RMS(Cart)= 0.10629276 RMS(Int)= 0.00660123 Iteration 6 RMS(Cart)= 0.01016958 RMS(Int)= 0.00010382 Iteration 7 RMS(Cart)= 0.00006908 RMS(Int)= 0.00009143 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00042 -0.00034 -0.00291 -0.00324 2.04679 R2 2.05401 0.00020 -0.00089 -0.00010 -0.00099 2.05302 R3 2.92499 0.00009 0.00645 0.01239 0.01884 2.94383 R4 2.85925 -0.00092 -0.01285 -0.02155 -0.03439 2.82486 R5 2.05169 -0.00061 0.00141 -0.00099 0.00043 2.05212 R6 2.05321 -0.00036 0.00065 -0.00036 0.00029 2.05350 R7 2.87001 -0.00033 -0.00757 -0.01274 -0.02031 2.84970 R8 2.03462 -0.00063 0.00183 -0.00156 0.00027 2.03489 R9 2.48992 -0.00215 0.00370 -0.00194 0.00176 2.49168 R10 2.03504 -0.00066 0.00220 -0.00135 0.00085 2.03589 R11 2.48966 -0.00191 0.00400 -0.00093 0.00307 2.49273 R12 2.03179 -0.00045 -0.00046 -0.00270 -0.00316 2.02863 R13 2.02871 -0.00012 0.00098 0.00083 0.00180 2.03052 R14 2.03223 -0.00030 0.00022 -0.00120 -0.00097 2.03126 R15 2.02874 -0.00020 0.00058 -0.00007 0.00052 2.02926 A1 1.87427 -0.00012 0.00885 0.01229 0.02106 1.89533 A2 1.90894 -0.00007 0.01114 0.00070 0.01180 1.92075 A3 1.90489 0.00022 0.00455 -0.00219 0.00238 1.90726 A4 1.89680 0.00037 -0.00629 -0.00036 -0.00685 1.88996 A5 1.91354 0.00039 -0.00204 0.01150 0.00899 1.92253 A6 1.96329 -0.00076 -0.01496 -0.02042 -0.03558 1.92771 A7 1.91021 -0.00102 0.00861 -0.00505 0.00341 1.91362 A8 1.89380 0.00023 -0.00676 -0.00507 -0.01181 1.88199 A9 1.97068 0.00060 0.00137 0.01101 0.01229 1.98297 A10 1.87005 0.00030 -0.00197 0.00130 -0.00062 1.86943 A11 1.90189 0.00026 0.00658 0.00020 0.00664 1.90853 A12 1.91455 -0.00038 -0.00794 -0.00287 -0.01078 1.90377 A13 2.03030 0.00044 -0.00003 0.00639 0.00624 2.03653 A14 2.17407 -0.00035 -0.00093 -0.00412 -0.00517 2.16890 A15 2.07878 -0.00008 0.00104 -0.00202 -0.00110 2.07768 A16 2.02485 0.00057 -0.00571 -0.00112 -0.00684 2.01801 A17 2.17614 -0.00047 0.00143 -0.00003 0.00139 2.17753 A18 2.08220 -0.00010 0.00429 0.00114 0.00542 2.08761 A19 2.13033 -0.00041 0.00032 -0.00465 -0.00435 2.12598 A20 2.12378 0.00026 -0.00178 0.00150 -0.00030 2.12347 A21 2.02907 0.00016 0.00145 0.00317 0.00460 2.03368 A22 2.12988 -0.00017 -0.00055 -0.00257 -0.00318 2.12670 A23 2.12455 0.00003 -0.00103 -0.00044 -0.00153 2.12303 A24 2.02871 0.00014 0.00153 0.00323 0.00469 2.03340 D1 0.80500 0.00000 0.01915 -0.09649 -0.07734 0.72766 D2 -1.23018 0.00008 0.02053 -0.09240 -0.07185 -1.30203 D3 2.92676 0.00001 0.03452 -0.09241 -0.05783 2.86893 D4 -1.23623 -0.00003 0.00590 -0.11140 -0.10541 -1.34164 D5 3.01178 0.00005 0.00728 -0.10731 -0.09991 2.91186 D6 0.88553 -0.00002 0.02127 -0.10732 -0.08590 0.79964 D7 2.92473 -0.00028 0.02284 -0.11237 -0.08971 2.83502 D8 0.88955 -0.00020 0.02422 -0.10829 -0.08422 0.80533 D9 -1.23670 -0.00026 0.03822 -0.10829 -0.07020 -1.30690 D10 2.97802 0.00018 0.31111 0.68029 0.99143 -2.31374 D11 -0.16285 0.00021 0.30742 0.69220 0.99962 0.83677 D12 -1.25670 0.00039 0.32325 0.70048 1.02378 -0.23292 D13 1.88562 0.00042 0.31956 0.71238 1.03197 2.91759 D14 0.85597 0.00062 0.30366 0.69446 0.99808 1.85405 D15 -2.28489 0.00066 0.29997 0.70636 1.00627 -1.27862 D16 0.34565 0.00100 0.13146 0.64214 0.77356 1.11921 D17 -2.78672 0.00073 0.16779 0.60938 0.77713 -2.00959 D18 2.47210 0.00029 0.14794 0.64319 0.79118 -3.01990 D19 -0.66026 0.00002 0.18427 0.61043 0.79475 0.13449 D20 -1.76886 0.00058 0.14487 0.64324 0.78810 -0.98076 D21 1.38196 0.00031 0.18120 0.61048 0.79167 2.17363 D22 0.03013 -0.00089 0.02693 0.02941 0.05635 0.08648 D23 -3.12231 -0.00036 -0.00056 0.05499 0.05443 -3.06787 D24 -3.10200 -0.00117 0.06419 -0.00423 0.05996 -3.04204 D25 0.02875 -0.00064 0.03670 0.02135 0.05805 0.08680 D26 -0.01210 0.00057 -0.02374 -0.04324 -0.06700 -0.07909 D27 3.12474 0.00079 -0.03731 -0.03710 -0.07442 3.05032 D28 3.13024 0.00061 -0.02753 -0.03098 -0.05849 3.07175 D29 -0.01610 0.00083 -0.04110 -0.02483 -0.06592 -0.08202 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 1.859855 0.001800 NO RMS Displacement 0.545680 0.001200 NO Predicted change in Energy=-2.283491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.049072 -0.971629 1.454745 2 1 0 -4.416684 0.038140 1.590264 3 1 0 -4.028135 -1.465438 2.422221 4 6 0 -2.597403 -0.940297 0.890441 5 1 0 -2.027051 -0.164811 1.393008 6 1 0 -2.654377 -0.665715 -0.159413 7 6 0 -1.871483 -2.255991 1.017116 8 1 0 -2.274358 -3.085995 0.461849 9 6 0 -4.956587 -1.706102 0.521179 10 1 0 -5.258310 -2.689314 0.842003 11 6 0 -5.384464 -1.238027 -0.635472 12 1 0 -5.157939 -0.240422 -0.960867 13 1 0 -5.969221 -1.840316 -1.306190 14 6 0 -0.802264 -2.444990 1.765181 15 1 0 -0.415649 -1.674352 2.407091 16 1 0 -0.278774 -3.382553 1.772986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083114 0.000000 3 H 1.086414 1.761780 0.000000 4 C 1.557807 2.181026 2.160813 0.000000 5 H 2.177920 2.406334 2.599085 1.085935 0.000000 6 H 2.155055 2.581183 3.031765 1.086663 1.747700 7 C 2.565735 3.474130 2.692664 1.507997 2.130383 8 H 2.933597 3.952606 3.089497 2.211802 3.075960 9 C 1.494851 2.115849 2.129296 2.507700 3.423133 10 H 2.188185 2.950803 2.346976 3.184624 4.137361 11 C 2.494644 2.742098 3.352735 3.191358 4.066786 12 H 2.756707 2.671203 3.771260 3.236281 3.917768 13 H 3.473378 3.785290 4.220118 4.123637 5.062973 14 C 3.578956 4.388685 3.434744 2.500359 2.614925 15 H 3.821327 4.428105 3.618553 2.756649 2.429752 16 H 4.486533 5.371855 4.260815 3.481313 3.681674 6 7 8 9 10 6 H 0.000000 7 C 2.127468 0.000000 8 H 2.527476 1.076817 0.000000 9 C 2.616444 3.172727 3.016948 0.000000 10 H 3.446484 3.418922 3.034113 1.077345 0.000000 11 C 2.829761 4.013519 3.780457 1.319096 2.074869 12 H 2.662898 4.333097 4.293768 2.094092 3.042612 13 H 3.699050 4.728847 4.281318 2.093494 2.416800 14 C 3.209394 1.318542 2.068000 4.399079 4.557226 15 H 3.551928 2.095182 3.038338 4.917091 5.189510 16 H 4.093760 2.092177 2.406114 5.124397 5.113032 11 12 13 14 15 11 C 0.000000 12 H 1.073504 0.000000 13 H 1.074503 1.826770 0.000000 14 C 5.311917 5.591366 6.041225 0.000000 15 H 5.842661 5.990710 6.682676 1.074895 0.000000 16 H 6.038852 6.415076 6.651391 1.073838 1.827231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606826 0.869083 0.478226 2 1 0 -1.103199 1.795202 0.215445 3 1 0 -0.129088 0.994548 1.445863 4 6 0 0.495195 0.537211 -0.571617 5 1 0 1.032737 1.443148 -0.835401 6 1 0 0.000832 0.184886 -1.472898 7 6 0 1.476880 -0.508901 -0.106859 8 1 0 1.083282 -1.494579 0.074951 9 6 0 -1.616535 -0.231418 0.541200 10 1 0 -1.565026 -0.861612 1.413481 11 6 0 -2.526953 -0.470639 -0.382881 12 1 0 -2.651317 0.171312 -1.234259 13 1 0 -3.175707 -1.325404 -0.327647 14 6 0 2.759854 -0.284127 0.098099 15 1 0 3.182996 0.700757 0.018378 16 1 0 3.434793 -1.075523 0.365076 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4035152 1.6892545 1.6244707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3567773080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994159 0.107886 -0.000975 0.002581 Ang= 12.39 deg. 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 canonical form, NReq=4722924. 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) = -231.687224906 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006785884 0.000704062 0.004397480 2 1 0.002911696 0.002090723 0.000910515 3 1 -0.000972915 0.003739685 -0.000966793 4 6 0.001569023 0.006439425 0.001005428 5 1 -0.000320844 -0.001395831 0.001369330 6 1 0.000284095 -0.000047291 0.001455141 7 6 0.000053842 -0.002633551 0.003229271 8 1 0.000861396 0.002490339 -0.003577269 9 6 -0.011126973 -0.009671135 -0.005886300 10 1 0.001793979 -0.001031219 -0.004246880 11 6 0.000191370 -0.003625063 0.003128838 12 1 0.001905299 0.000557653 -0.001722578 13 1 -0.002152575 0.001986782 0.001784769 14 6 -0.002669812 -0.000099169 -0.000365106 15 1 0.002786450 0.001181817 -0.003371614 16 1 -0.001899914 -0.000687227 0.002855768 ------------------------------------------------------------------- Cartesian Forces: Max 0.011126973 RMS 0.003352814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015824858 RMS 0.002793891 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 9.09D-04 DEPred=-2.28D-03 R=-3.98D-01 Trust test=-3.98D-01 RLast= 3.15D+00 DXMaxT set to 8.52D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00271 0.00352 0.01259 0.01481 Eigenvalues --- 0.02686 0.02695 0.02869 0.03994 0.04325 Eigenvalues --- 0.05042 0.05331 0.05761 0.08899 0.09425 Eigenvalues --- 0.12555 0.14152 0.15963 0.16000 0.16001 Eigenvalues --- 0.16074 0.16142 0.16655 0.21850 0.21928 Eigenvalues --- 0.22419 0.24045 0.28445 0.28558 0.31264 Eigenvalues --- 0.36698 0.37213 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37359 0.37391 0.37690 Eigenvalues --- 0.53967 0.57558 RFO step: Lambda=-1.16123251D-03 EMin= 9.10058524D-04 Quartic linear search produced a step of -0.52206. Iteration 1 RMS(Cart)= 0.12565685 RMS(Int)= 0.08346407 Iteration 2 RMS(Cart)= 0.10618550 RMS(Int)= 0.01714665 Iteration 3 RMS(Cart)= 0.02933162 RMS(Int)= 0.00047060 Iteration 4 RMS(Cart)= 0.00070415 RMS(Int)= 0.00005307 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 0.00107 0.00169 0.00104 0.00273 2.04952 R2 2.05302 -0.00258 0.00052 -0.00279 -0.00227 2.05075 R3 2.94383 -0.00022 -0.00984 0.00158 -0.00826 2.93557 R4 2.82486 0.01582 0.01796 0.01828 0.03623 2.86109 R5 2.05212 -0.00053 -0.00022 -0.00095 -0.00117 2.05095 R6 2.05350 -0.00143 -0.00015 -0.00132 -0.00147 2.05203 R7 2.84970 -0.00074 0.01060 -0.00261 0.00799 2.85769 R8 2.03489 -0.00040 -0.00014 -0.00050 -0.00064 2.03425 R9 2.49168 -0.00200 -0.00092 -0.00077 -0.00169 2.48999 R10 2.03589 -0.00083 -0.00044 -0.00087 -0.00131 2.03457 R11 2.49273 -0.00316 -0.00160 -0.00105 -0.00265 2.49008 R12 2.02863 0.00144 0.00165 0.00125 0.00290 2.03153 R13 2.03052 -0.00106 -0.00094 -0.00066 -0.00160 2.02892 R14 2.03126 -0.00016 0.00051 -0.00013 0.00037 2.03163 R15 2.02926 -0.00031 -0.00027 -0.00008 -0.00035 2.02891 A1 1.89533 0.00003 -0.01100 -0.00662 -0.01767 1.87766 A2 1.92075 -0.00430 -0.00616 -0.00906 -0.01547 1.90528 A3 1.90726 0.00106 -0.00124 0.01100 0.00980 1.91706 A4 1.88996 -0.00114 0.00357 -0.00433 -0.00077 1.88919 A5 1.92253 -0.00245 -0.00469 -0.00511 -0.00968 1.91284 A6 1.92771 0.00664 0.01858 0.01355 0.03210 1.95981 A7 1.91362 0.00134 -0.00178 0.00267 0.00086 1.91448 A8 1.88199 0.00186 0.00616 0.00091 0.00708 1.88907 A9 1.98297 -0.00594 -0.00642 -0.01133 -0.01774 1.96523 A10 1.86943 -0.00031 0.00032 0.00570 0.00599 1.87542 A11 1.90853 0.00210 -0.00346 0.00158 -0.00191 1.90662 A12 1.90377 0.00122 0.00563 0.00142 0.00707 1.91084 A13 2.03653 -0.00264 -0.00326 -0.00613 -0.00939 2.02714 A14 2.16890 0.00091 0.00270 0.00064 0.00333 2.17223 A15 2.07768 0.00174 0.00057 0.00556 0.00612 2.08381 A16 2.01801 0.00330 0.00357 0.00729 0.01086 2.02886 A17 2.17753 -0.00108 -0.00073 -0.00282 -0.00355 2.17398 A18 2.08761 -0.00222 -0.00283 -0.00444 -0.00727 2.08034 A19 2.12598 0.00022 0.00227 -0.00060 0.00163 2.12761 A20 2.12347 0.00037 0.00016 0.00205 0.00218 2.12565 A21 2.03368 -0.00057 -0.00240 -0.00132 -0.00376 2.02992 A22 2.12670 0.00015 0.00166 -0.00015 0.00147 2.12817 A23 2.12303 0.00033 0.00080 0.00130 0.00207 2.12509 A24 2.03340 -0.00048 -0.00245 -0.00099 -0.00348 2.02992 D1 0.72766 -0.00057 0.04038 0.06445 0.10491 0.83257 D2 -1.30203 -0.00196 0.03751 0.05573 0.09331 -1.20872 D3 2.86893 -0.00102 0.03019 0.06052 0.09080 2.95973 D4 -1.34164 0.00254 0.05503 0.08024 0.13522 -1.20641 D5 2.91186 0.00115 0.05216 0.07153 0.12362 3.03548 D6 0.79964 0.00209 0.04484 0.07632 0.12111 0.92074 D7 2.83502 0.00225 0.04683 0.08104 0.12786 2.96288 D8 0.80533 0.00086 0.04397 0.07232 0.11626 0.92159 D9 -1.30690 0.00180 0.03665 0.07711 0.11374 -1.19315 D10 -2.31374 -0.00063 -0.51758 0.07644 -0.44099 -2.75474 D11 0.83677 -0.00072 -0.52186 0.07399 -0.44774 0.38903 D12 -0.23292 -0.00142 -0.53447 0.07201 -0.46248 -0.69540 D13 2.91759 -0.00152 -0.53875 0.06956 -0.46923 2.44837 D14 1.85405 -0.00020 -0.52105 0.07196 -0.44920 1.40485 D15 -1.27862 -0.00029 -0.52533 0.06951 -0.45594 -1.73457 D16 1.11921 0.00000 -0.40384 0.09736 -0.30651 0.81270 D17 -2.00959 -0.00023 -0.40571 0.09062 -0.31508 -2.32467 D18 -3.01990 -0.00085 -0.41304 0.09407 -0.31898 2.94430 D19 0.13449 -0.00108 -0.41491 0.08734 -0.32755 -0.19306 D20 -0.98076 0.00066 -0.41143 0.10262 -0.30881 -1.28957 D21 2.17363 0.00043 -0.41330 0.09589 -0.31738 1.85625 D22 0.08648 -0.00380 -0.02942 -0.04059 -0.06998 0.01649 D23 -3.06787 -0.00288 -0.02842 -0.02571 -0.05411 -3.12198 D24 -3.04204 -0.00400 -0.03130 -0.04739 -0.07871 -3.12075 D25 0.08680 -0.00309 -0.03030 -0.03251 -0.06283 0.02397 D26 -0.07909 0.00192 0.03498 0.01337 0.04833 -0.03076 D27 3.05032 0.00286 0.03885 0.02624 0.06508 3.11541 D28 3.07175 0.00180 0.03054 0.01076 0.04131 3.11306 D29 -0.08202 0.00273 0.03441 0.02364 0.05807 -0.02395 Item Value Threshold Converged? Maximum Force 0.015825 0.000450 NO RMS Force 0.002794 0.000300 NO Maximum Displacement 0.873566 0.001800 NO RMS Displacement 0.238906 0.001200 NO Predicted change in Energy=-2.398202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.039827 -0.926553 1.342884 2 1 0 -4.399048 0.096430 1.370046 3 1 0 -4.147668 -1.338469 2.341073 4 6 0 -2.530098 -0.927353 0.976979 5 1 0 -2.005775 -0.198024 1.586137 6 1 0 -2.431400 -0.617604 -0.059101 7 6 0 -1.888243 -2.284167 1.161099 8 1 0 -2.429589 -3.123468 0.759452 9 6 0 -4.867566 -1.736083 0.367290 10 1 0 -4.866779 -2.802839 0.512918 11 6 0 -5.567751 -1.223249 -0.624202 12 1 0 -5.620211 -0.162971 -0.793801 13 1 0 -6.121072 -1.841980 -1.305193 14 6 0 -0.738992 -2.488504 1.772379 15 1 0 -0.173826 -1.682739 2.204995 16 1 0 -0.313929 -3.470240 1.863185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084560 0.000000 3 H 1.085213 1.750720 0.000000 4 C 1.553438 2.166936 2.155529 0.000000 5 H 2.174234 2.420982 2.541309 1.085315 0.000000 6 H 2.155933 2.534551 3.037443 1.085885 1.750432 7 C 2.550584 3.466273 2.718766 1.512225 2.132244 8 H 2.785623 3.823524 2.939309 2.209149 3.069405 9 C 1.514025 2.140825 2.138262 2.547454 3.470023 10 H 2.212045 3.059281 2.450235 3.031976 4.015246 11 C 2.508387 2.661662 3.289797 3.446545 4.315595 12 H 2.765157 2.498152 3.657542 3.642628 4.327757 13 H 3.490258 3.725548 4.176494 4.352005 5.291318 14 C 3.676911 4.498863 3.642124 2.505577 2.624066 15 H 4.032496 4.659945 3.991048 2.762363 2.437909 16 H 4.541297 5.445413 4.412526 3.487555 3.694116 6 7 8 9 10 6 H 0.000000 7 C 2.135730 0.000000 8 H 2.636168 1.076476 0.000000 9 C 2.714352 3.131596 2.832377 0.000000 10 H 3.321675 3.092060 2.470521 1.076650 0.000000 11 C 3.243893 4.225119 3.920892 1.317693 2.068697 12 H 3.303784 4.716852 4.621386 2.095063 3.040407 13 H 4.082343 4.918839 4.419504 2.092772 2.408740 14 C 3.117504 1.317648 2.070584 4.425555 4.327086 15 H 3.370057 2.095390 3.042000 5.040952 5.112881 16 H 4.039357 2.092405 2.411327 5.097118 4.795528 11 12 13 14 15 11 C 0.000000 12 H 1.075037 0.000000 13 H 1.073658 1.825227 0.000000 14 C 5.537273 5.984955 6.233477 0.000000 15 H 6.108185 6.400436 6.907715 1.075094 0.000000 16 H 6.232072 6.793691 6.812692 1.073653 1.825273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643743 0.750875 0.549117 2 1 0 -1.174786 1.684222 0.397036 3 1 0 -0.276724 0.745180 1.570367 4 6 0 0.579149 0.698220 -0.407404 5 1 0 1.126519 1.633814 -0.353038 6 1 0 0.211315 0.594673 -1.423831 7 6 0 1.515643 -0.446168 -0.090896 8 1 0 1.054609 -1.405090 0.072559 9 6 0 -1.585807 -0.416043 0.341534 10 1 0 -1.303332 -1.344689 0.807366 11 6 0 -2.700066 -0.361570 -0.359732 12 1 0 -3.036783 0.548961 -0.821533 13 1 0 -3.324194 -1.224197 -0.497865 14 6 0 2.825609 -0.334930 -0.002516 15 1 0 3.326928 0.606242 -0.139268 16 1 0 3.451740 -1.181419 0.207592 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3185999 1.6077625 1.5168760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7434559626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006058 -0.001674 0.002902 Ang= 0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994425 -0.105436 -0.001385 0.000555 Ang= -12.11 deg. Keep R1 ints in memory in canonical form, NReq=4722838. 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) = -231.690284407 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391460 -0.000856381 0.001891078 2 1 0.000250721 -0.000145821 -0.001364039 3 1 -0.000555997 0.000761959 0.000328388 4 6 0.000892821 -0.000788064 -0.001276583 5 1 -0.000797634 -0.000235173 0.000249684 6 1 -0.000672637 -0.000289833 -0.000316960 7 6 0.000599877 -0.000036813 0.001840649 8 1 0.001263851 0.000845642 -0.001759412 9 6 -0.001082530 0.000381571 -0.000120023 10 1 0.001232244 0.000512692 -0.000781021 11 6 0.000891824 -0.000178234 0.001533781 12 1 0.000443063 -0.000115049 -0.000204303 13 1 -0.000238307 0.000199179 0.000376165 14 6 -0.001546736 -0.000004679 -0.000380214 15 1 0.000044245 -0.000151856 -0.000597094 16 1 -0.000333345 0.000100859 0.000579904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891078 RMS 0.000813543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902719 RMS 0.000619165 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 DE= -2.15D-03 DEPred=-2.40D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.78D+00 DXNew= 1.4331D+00 5.3518D+00 Trust test= 8.97D-01 RLast= 1.78D+00 DXMaxT set to 1.43D+00 ITU= 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00333 0.00473 0.01258 0.01493 Eigenvalues --- 0.02686 0.02697 0.02888 0.03986 0.04357 Eigenvalues --- 0.04876 0.05349 0.05682 0.09170 0.09310 Eigenvalues --- 0.12732 0.14110 0.15963 0.16000 0.16001 Eigenvalues --- 0.16072 0.16147 0.16691 0.21880 0.21969 Eigenvalues --- 0.22380 0.24048 0.28450 0.28558 0.31251 Eigenvalues --- 0.36701 0.37213 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37255 0.37360 0.37389 0.37665 Eigenvalues --- 0.53965 0.57271 RFO step: Lambda=-1.09361470D-03 EMin= 3.15084718D-04 Quartic linear search produced a step of 0.18978. Iteration 1 RMS(Cart)= 0.11257771 RMS(Int)= 0.02702831 Iteration 2 RMS(Cart)= 0.04601187 RMS(Int)= 0.00120071 Iteration 3 RMS(Cart)= 0.00166150 RMS(Int)= 0.00001888 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001885 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04952 -0.00025 -0.00010 -0.00097 -0.00107 2.04845 R2 2.05075 0.00007 -0.00062 -0.00066 -0.00128 2.04947 R3 2.93557 -0.00014 0.00201 0.00068 0.00269 2.93826 R4 2.86109 -0.00163 0.00035 -0.00746 -0.00711 2.85399 R5 2.05095 -0.00040 -0.00014 -0.00100 -0.00114 2.04981 R6 2.05203 0.00016 -0.00022 -0.00010 -0.00032 2.05170 R7 2.85769 -0.00070 -0.00234 -0.00497 -0.00730 2.85039 R8 2.03425 -0.00064 -0.00007 -0.00109 -0.00116 2.03308 R9 2.48999 -0.00178 0.00001 -0.00232 -0.00231 2.48769 R10 2.03457 -0.00061 -0.00009 -0.00094 -0.00103 2.03355 R11 2.49008 -0.00190 0.00008 -0.00264 -0.00256 2.48752 R12 2.03153 -0.00010 -0.00005 -0.00048 -0.00053 2.03100 R13 2.02892 -0.00023 0.00004 -0.00056 -0.00052 2.02840 R14 2.03163 -0.00033 -0.00011 -0.00095 -0.00107 2.03057 R15 2.02891 -0.00018 0.00003 -0.00045 -0.00042 2.02849 A1 1.87766 0.00002 0.00064 0.00447 0.00511 1.88277 A2 1.90528 -0.00010 -0.00070 -0.00186 -0.00260 1.90268 A3 1.91706 -0.00020 0.00231 -0.00412 -0.00186 1.91521 A4 1.88919 0.00062 -0.00145 0.00596 0.00453 1.89371 A5 1.91284 0.00035 -0.00013 0.00500 0.00487 1.91772 A6 1.95981 -0.00064 -0.00066 -0.00877 -0.00945 1.95036 A7 1.91448 -0.00134 0.00081 -0.00903 -0.00821 1.90628 A8 1.88907 0.00011 -0.00090 0.00142 0.00052 1.88959 A9 1.96523 0.00065 -0.00104 0.00056 -0.00048 1.96475 A10 1.87542 0.00049 0.00102 0.00442 0.00544 1.88085 A11 1.90662 0.00041 0.00090 0.00464 0.00553 1.91215 A12 1.91084 -0.00033 -0.00071 -0.00185 -0.00257 1.90827 A13 2.02714 -0.00039 -0.00060 -0.00235 -0.00299 2.02416 A14 2.17223 0.00043 -0.00035 0.00132 0.00094 2.17317 A15 2.08381 -0.00003 0.00095 0.00108 0.00200 2.08581 A16 2.02886 0.00040 0.00076 0.00035 0.00105 2.02992 A17 2.17398 -0.00120 -0.00041 -0.00509 -0.00556 2.16842 A18 2.08034 0.00080 -0.00035 0.00471 0.00429 2.08463 A19 2.12761 -0.00015 -0.00052 -0.00080 -0.00132 2.12629 A20 2.12565 0.00013 0.00036 0.00007 0.00042 2.12607 A21 2.02992 0.00002 0.00016 0.00076 0.00091 2.03083 A22 2.12817 -0.00011 -0.00032 -0.00088 -0.00122 2.12695 A23 2.12509 0.00012 0.00010 0.00031 0.00040 2.12549 A24 2.02992 -0.00001 0.00023 0.00060 0.00081 2.03073 D1 0.83257 0.00051 0.00523 0.05514 0.06036 0.89293 D2 -1.20872 0.00060 0.00407 0.05403 0.05809 -1.15063 D3 2.95973 0.00052 0.00626 0.05502 0.06127 3.02099 D4 -1.20641 0.00020 0.00566 0.04751 0.05317 -1.15325 D5 3.03548 0.00029 0.00450 0.04640 0.05090 3.08638 D6 0.92074 0.00021 0.00668 0.04739 0.05407 0.97482 D7 2.96288 -0.00024 0.00724 0.04276 0.05001 3.01288 D8 0.92159 -0.00016 0.00608 0.04165 0.04774 0.96933 D9 -1.19315 -0.00023 0.00826 0.04264 0.05091 -1.14224 D10 -2.75474 -0.00075 0.10446 -0.04049 0.06399 -2.69075 D11 0.38903 -0.00044 0.10474 -0.02013 0.08460 0.47363 D12 -0.69540 -0.00064 0.10653 -0.03450 0.07204 -0.62336 D13 2.44837 -0.00033 0.10680 -0.01415 0.09265 2.54102 D14 1.40485 -0.00005 0.10417 -0.02928 0.07488 1.47974 D15 -1.73457 0.00026 0.10444 -0.00893 0.09550 -1.63907 D16 0.81270 0.00132 0.08864 0.20680 0.29543 1.10813 D17 -2.32467 0.00095 0.08769 0.19209 0.27980 -2.04487 D18 2.94430 0.00034 0.08962 0.19896 0.28856 -3.05032 D19 -0.19306 -0.00003 0.08867 0.18425 0.27292 0.07986 D20 -1.28957 0.00098 0.09096 0.20591 0.29686 -0.99271 D21 1.85625 0.00061 0.09001 0.19120 0.28122 2.13747 D22 0.01649 -0.00026 -0.00259 0.01060 0.00803 0.02452 D23 -3.12198 -0.00037 0.00006 -0.00107 -0.00100 -3.12298 D24 -3.12075 -0.00064 -0.00356 -0.00454 -0.00811 -3.12886 D25 0.02397 -0.00075 -0.00091 -0.01622 -0.01714 0.00683 D26 -0.03076 0.00026 -0.00354 -0.01007 -0.01362 -0.04438 D27 3.11541 0.00021 -0.00177 -0.01578 -0.01757 3.09784 D28 3.11306 0.00058 -0.00326 0.01085 0.00760 3.12067 D29 -0.02395 0.00053 -0.00149 0.00513 0.00365 -0.02030 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.680046 0.001800 NO RMS Displacement 0.151948 0.001200 NO Predicted change in Energy=-9.168259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.005804 -0.902878 1.365037 2 1 0 -4.380797 0.114096 1.378810 3 1 0 -4.055236 -1.289635 2.377060 4 6 0 -2.517683 -0.888053 0.914627 5 1 0 -1.969638 -0.170831 1.516155 6 1 0 -2.477886 -0.553761 -0.117574 7 6 0 -1.865498 -2.243551 1.026095 8 1 0 -2.274935 -3.016422 0.399587 9 6 0 -4.859051 -1.748639 0.449856 10 1 0 -4.884098 -2.803514 0.661087 11 6 0 -5.533635 -1.278421 -0.578045 12 1 0 -5.550889 -0.229764 -0.812842 13 1 0 -6.096976 -1.921441 -1.227137 14 6 0 -0.847394 -2.518917 1.813890 15 1 0 -0.416423 -1.779290 2.463374 16 1 0 -0.405831 -3.496789 1.846160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083995 0.000000 3 H 1.084534 1.752985 0.000000 4 C 1.554862 2.165863 2.159641 0.000000 5 H 2.169033 2.431818 2.518452 1.084710 0.000000 6 H 2.157441 2.511228 3.041832 1.085714 1.753289 7 C 2.548176 3.465493 2.744088 1.508359 2.132411 8 H 2.897425 3.897906 3.172012 2.203213 3.072022 9 C 1.510264 2.135758 2.137970 2.537445 3.460518 10 H 2.208928 3.046454 2.433804 3.055028 4.019482 11 C 2.500173 2.664097 3.304305 3.387687 4.279545 12 H 2.753820 2.508125 3.679100 3.552159 4.272360 13 H 3.482792 3.725539 4.190240 4.297254 5.255969 14 C 3.576116 4.427977 3.481169 2.501650 2.619462 15 H 3.854621 4.525202 3.672625 2.758299 2.428341 16 H 4.463145 5.390479 4.297853 3.483271 3.690040 6 7 8 9 10 6 H 0.000000 7 C 2.130350 0.000000 8 H 2.524549 1.075862 0.000000 9 C 2.723905 3.088423 2.878795 0.000000 10 H 3.384901 3.091720 2.630863 1.076107 0.000000 11 C 3.174077 4.118249 3.820411 1.316339 2.069602 12 H 3.167288 4.584663 4.468480 2.092850 3.039944 13 H 4.024859 4.804812 4.295720 2.091560 2.411330 14 C 3.201702 1.316428 2.070178 4.306659 4.207722 15 H 3.523187 2.093114 3.040358 4.877719 4.925179 16 H 4.100132 2.091349 2.411820 4.983661 4.684005 11 12 13 14 15 11 C 0.000000 12 H 1.074759 0.000000 13 H 1.073382 1.825274 0.000000 14 C 5.405648 5.853443 6.096141 0.000000 15 H 5.973856 6.284692 6.775600 1.074529 0.000000 16 H 6.090345 6.649463 6.657027 1.073431 1.825066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611765 0.792391 0.530051 2 1 0 -1.160415 1.711100 0.356837 3 1 0 -0.195680 0.836744 1.530611 4 6 0 0.559974 0.702444 -0.488052 5 1 0 1.128122 1.626068 -0.461151 6 1 0 0.138742 0.601512 -1.483617 7 6 0 1.477413 -0.462905 -0.213433 8 1 0 1.036829 -1.440449 -0.301594 9 6 0 -1.545660 -0.388843 0.414183 10 1 0 -1.265916 -1.273245 0.959695 11 6 0 -2.639000 -0.399525 -0.318783 12 1 0 -2.964438 0.467697 -0.863875 13 1 0 -3.254469 -1.274770 -0.404185 14 6 0 2.749759 -0.351507 0.105484 15 1 0 3.225422 0.605764 0.214981 16 1 0 3.367469 -1.212757 0.275598 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6261731 1.6767074 1.5809752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8118723083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.016107 -0.001593 0.000541 Ang= 1.86 deg. 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 canonical form, NReq=4722949. 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) = -231.690987492 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276776 -0.000593551 0.001077162 2 1 0.000292520 0.000450614 -0.000713635 3 1 0.000055040 0.000738141 0.000189461 4 6 0.000105555 0.000463664 0.000299006 5 1 -0.000082499 -0.000226989 0.000452629 6 1 -0.000624780 0.000241008 0.000173369 7 6 0.000994404 -0.000242120 -0.000536873 8 1 0.000087528 0.000384407 -0.000534227 9 6 -0.000836765 -0.001179516 -0.000528072 10 1 0.000950383 0.000106423 -0.000665461 11 6 -0.000328990 -0.000228974 0.000149666 12 1 0.000251465 0.000156321 -0.000347906 13 1 -0.000646272 0.000259521 0.000300382 14 6 -0.000977080 -0.000498093 0.000775912 15 1 0.000808289 0.000316132 -0.000693763 16 1 -0.000325576 -0.000146989 0.000602349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179516 RMS 0.000540624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502378 RMS 0.000413959 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -7.03D-04 DEPred=-9.17D-04 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 2.4102D+00 2.2415D+00 Trust test= 7.67D-01 RLast= 7.47D-01 DXMaxT set to 2.24D+00 ITU= 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00202 0.00350 0.01250 0.01609 Eigenvalues --- 0.02684 0.02695 0.02875 0.04037 0.04340 Eigenvalues --- 0.04549 0.05365 0.05661 0.09084 0.09228 Eigenvalues --- 0.12667 0.14044 0.15965 0.15997 0.16001 Eigenvalues --- 0.16067 0.16144 0.16690 0.21823 0.21934 Eigenvalues --- 0.22515 0.24047 0.28455 0.28594 0.31811 Eigenvalues --- 0.36700 0.37213 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37268 0.37359 0.37436 0.37600 Eigenvalues --- 0.53959 0.56895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.80893310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03515 -0.03515 Iteration 1 RMS(Cart)= 0.10774737 RMS(Int)= 0.02570413 Iteration 2 RMS(Cart)= 0.04211018 RMS(Int)= 0.00101805 Iteration 3 RMS(Cart)= 0.00146824 RMS(Int)= 0.00002085 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04845 0.00031 -0.00004 -0.00039 -0.00043 2.04803 R2 2.04947 -0.00009 -0.00005 0.00088 0.00084 2.05031 R3 2.93826 -0.00017 0.00009 -0.00419 -0.00410 2.93416 R4 2.85399 0.00150 -0.00025 -0.00671 -0.00696 2.84703 R5 2.04981 0.00006 -0.00004 -0.00131 -0.00135 2.04845 R6 2.05170 -0.00011 -0.00001 -0.00031 -0.00032 2.05138 R7 2.85039 0.00039 -0.00026 0.00154 0.00128 2.85167 R8 2.03308 0.00000 -0.00004 -0.00124 -0.00128 2.03181 R9 2.48769 0.00010 -0.00008 -0.00296 -0.00304 2.48465 R10 2.03355 -0.00026 -0.00004 -0.00169 -0.00172 2.03182 R11 2.48752 0.00036 -0.00009 -0.00243 -0.00252 2.48500 R12 2.03100 0.00022 -0.00002 -0.00051 -0.00052 2.03048 R13 2.02840 0.00000 -0.00002 -0.00044 -0.00046 2.02794 R14 2.03057 0.00012 -0.00004 -0.00052 -0.00056 2.03001 R15 2.02849 0.00002 -0.00001 -0.00054 -0.00056 2.02793 A1 1.88277 0.00017 0.00018 0.00393 0.00412 1.88690 A2 1.90268 -0.00040 -0.00009 -0.00204 -0.00221 1.90046 A3 1.91521 -0.00020 -0.00007 -0.00889 -0.00900 1.90620 A4 1.89371 -0.00052 0.00016 0.00581 0.00598 1.89969 A5 1.91772 0.00008 0.00017 0.00803 0.00822 1.92594 A6 1.95036 0.00084 -0.00033 -0.00638 -0.00675 1.94361 A7 1.90628 0.00002 -0.00029 -0.01450 -0.01479 1.89149 A8 1.88959 -0.00019 0.00002 0.00143 0.00144 1.89103 A9 1.96475 -0.00073 -0.00002 -0.00006 -0.00010 1.96466 A10 1.88085 0.00012 0.00019 0.00580 0.00597 1.88682 A11 1.91215 0.00025 0.00019 0.00279 0.00294 1.91509 A12 1.90827 0.00055 -0.00009 0.00481 0.00471 1.91298 A13 2.02416 -0.00055 -0.00011 -0.00220 -0.00235 2.02181 A14 2.17317 0.00033 0.00003 0.00190 0.00188 2.17505 A15 2.08581 0.00022 0.00007 0.00048 0.00051 2.08631 A16 2.02992 -0.00007 0.00004 -0.00163 -0.00161 2.02831 A17 2.16842 -0.00002 -0.00020 -0.00485 -0.00505 2.16336 A18 2.08463 0.00009 0.00015 0.00635 0.00649 2.09112 A19 2.12629 -0.00002 -0.00005 -0.00120 -0.00124 2.12505 A20 2.12607 0.00024 0.00001 0.00153 0.00154 2.12761 A21 2.03083 -0.00021 0.00003 -0.00034 -0.00031 2.03052 A22 2.12695 0.00002 -0.00004 -0.00063 -0.00067 2.12628 A23 2.12549 0.00014 0.00001 0.00099 0.00101 2.12650 A24 2.03073 -0.00017 0.00003 -0.00035 -0.00033 2.03041 D1 0.89293 0.00014 0.00212 0.05676 0.05886 0.95179 D2 -1.15063 0.00009 0.00204 0.05700 0.05903 -1.09159 D3 3.02099 -0.00001 0.00215 0.05002 0.05218 3.07317 D4 -1.15325 0.00045 0.00187 0.04995 0.05180 -1.10145 D5 3.08638 0.00039 0.00179 0.05019 0.05198 3.13836 D6 0.97482 0.00030 0.00190 0.04321 0.04512 1.01994 D7 3.01288 0.00016 0.00176 0.04007 0.04182 3.05471 D8 0.96933 0.00011 0.00168 0.04031 0.04200 1.01133 D9 -1.14224 0.00001 0.00179 0.03333 0.03515 -1.10709 D10 -2.69075 -0.00046 0.00225 -0.29448 -0.29219 -2.98294 D11 0.47363 -0.00056 0.00297 -0.28767 -0.28467 0.18896 D12 -0.62336 -0.00033 0.00253 -0.29021 -0.28768 -0.91104 D13 2.54102 -0.00043 0.00326 -0.28340 -0.28016 2.26086 D14 1.47974 -0.00038 0.00263 -0.28164 -0.27903 1.20071 D15 -1.63907 -0.00048 0.00336 -0.27483 -0.27151 -1.91058 D16 1.10813 -0.00008 0.01039 0.04078 0.05118 1.15931 D17 -2.04487 0.00029 0.00984 0.05960 0.06944 -1.97543 D18 -3.05032 -0.00037 0.01014 0.02422 0.03435 -3.01597 D19 0.07986 0.00000 0.00959 0.04304 0.05261 0.13247 D20 -0.99271 0.00025 0.01044 0.03571 0.04616 -0.94656 D21 2.13747 0.00062 0.00989 0.05453 0.06442 2.20189 D22 0.02452 -0.00114 0.00028 -0.03465 -0.03437 -0.00985 D23 -3.12298 -0.00078 -0.00004 -0.03145 -0.03149 3.12871 D24 -3.12886 -0.00076 -0.00029 -0.01522 -0.01550 3.13883 D25 0.00683 -0.00040 -0.00060 -0.01203 -0.01262 -0.00579 D26 -0.04438 0.00038 -0.00048 0.01248 0.01199 -0.03239 D27 3.09784 0.00067 -0.00062 0.01579 0.01516 3.11300 D28 3.12067 0.00028 0.00027 0.01960 0.01987 3.14054 D29 -0.02030 0.00058 0.00013 0.02290 0.02304 0.00274 Item Value Threshold Converged? Maximum Force 0.001502 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.554488 0.001800 NO RMS Displacement 0.146153 0.001200 NO Predicted change in Energy=-4.972934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.963303 -0.873683 1.292883 2 1 0 -4.335803 0.142832 1.242918 3 1 0 -4.049879 -1.214553 2.319278 4 6 0 -2.464630 -0.880359 0.886940 5 1 0 -1.937201 -0.172002 1.515506 6 1 0 -2.387645 -0.541415 -0.141454 7 6 0 -1.835056 -2.245453 1.018650 8 1 0 -2.204494 -2.998769 0.346300 9 6 0 -4.783078 -1.747681 0.379708 10 1 0 -4.610211 -2.806275 0.454138 11 6 0 -5.646725 -1.286413 -0.498124 12 1 0 -5.844311 -0.235026 -0.598404 13 1 0 -6.195045 -1.938323 -1.150800 14 6 0 -0.896875 -2.554830 1.886320 15 1 0 -0.499448 -1.830797 2.573200 16 1 0 -0.488071 -3.545064 1.949083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083769 0.000000 3 H 1.084977 1.755789 0.000000 4 C 1.552693 2.162158 2.162474 0.000000 5 H 2.155691 2.434484 2.489251 1.083995 0.000000 6 H 2.156483 2.485960 3.044887 1.085543 1.756382 7 C 2.546839 3.465247 2.767640 1.509037 2.134595 8 H 2.916405 3.900777 3.237517 2.201732 3.070684 9 C 1.506582 2.125846 2.140966 2.526803 3.445550 10 H 2.203836 3.065078 2.515214 2.915474 3.900112 11 C 2.492381 2.606240 3.239265 3.494140 4.365453 12 H 2.742816 2.410153 3.562629 3.747659 4.442757 13 H 3.476452 3.676666 4.143311 4.380374 5.325252 14 C 3.547027 4.417869 3.453293 2.502093 2.626338 15 H 3.814914 4.514696 3.612450 2.758395 2.436689 16 H 4.432167 5.376270 4.272564 3.483616 3.696689 6 7 8 9 10 6 H 0.000000 7 C 2.134230 0.000000 8 H 2.511978 1.075186 0.000000 9 C 2.732176 3.057263 2.866258 0.000000 10 H 3.228640 2.886984 2.415814 1.075195 0.000000 11 C 3.362118 4.212978 3.936264 1.315007 2.071508 12 H 3.500174 4.767683 4.666798 2.090704 3.040093 13 H 4.179286 4.879585 4.392079 2.091041 2.416788 14 C 3.223057 1.314819 2.068481 4.245462 3.987886 15 H 3.549244 2.091032 3.038162 4.813294 4.726558 16 H 4.123182 2.090230 2.411112 4.913309 4.446651 11 12 13 14 15 11 C 0.000000 12 H 1.074482 0.000000 13 H 1.073139 1.824658 0.000000 14 C 5.464022 6.002705 6.137979 0.000000 15 H 6.018625 6.416628 6.805848 1.074233 0.000000 16 H 6.140198 6.792300 6.690325 1.073136 1.824380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610329 0.762996 0.496250 2 1 0 -1.184413 1.666490 0.326888 3 1 0 -0.228084 0.791566 1.511260 4 6 0 0.588235 0.736661 -0.490464 5 1 0 1.146960 1.658249 -0.374073 6 1 0 0.197014 0.704833 -1.502559 7 6 0 1.500022 -0.443996 -0.262680 8 1 0 1.076844 -1.410087 -0.471517 9 6 0 -1.503785 -0.435131 0.306462 10 1 0 -1.091221 -1.385516 0.593869 11 6 0 -2.712065 -0.375932 -0.209095 12 1 0 -3.155072 0.556812 -0.506152 13 1 0 -3.310890 -1.254731 -0.353143 14 6 0 2.738785 -0.358697 0.169687 15 1 0 3.198977 0.587268 0.387291 16 1 0 3.344710 -1.230289 0.327179 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0122453 1.6645265 1.5564090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8593065435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.022160 -0.001080 -0.000768 Ang= -2.54 deg. 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 canonical form, NReq=4722861. 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) = -231.691357213 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082489 -0.001072928 -0.001053393 2 1 0.000174503 0.000636725 0.000603060 3 1 0.000448089 -0.000268833 -0.000023263 4 6 0.001013224 0.001310241 0.001306764 5 1 0.001605523 -0.000007197 -0.000311440 6 1 -0.000343175 0.000363125 0.000239464 7 6 -0.001284712 0.000469514 -0.000746667 8 1 0.000416843 -0.000254913 -0.000357507 9 6 -0.000557224 -0.000173307 -0.000003860 10 1 -0.000848719 -0.000197309 0.000294649 11 6 -0.001637723 -0.000519024 -0.001257255 12 1 -0.000146125 0.000154930 -0.000168242 13 1 -0.000274322 -0.000037697 -0.000173892 14 6 0.000695812 -0.000475740 0.001534174 15 1 0.000348214 0.000203640 0.000175133 16 1 0.000307302 -0.000131226 -0.000057726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637723 RMS 0.000689813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004735393 RMS 0.001017638 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.70D-04 DEPred=-4.97D-04 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-01 DXNew= 3.7698D+00 2.1703D+00 Trust test= 7.43D-01 RLast= 7.23D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00184 0.00369 0.01312 0.01573 Eigenvalues --- 0.02685 0.02705 0.02875 0.04027 0.04391 Eigenvalues --- 0.04686 0.05397 0.05648 0.09045 0.09195 Eigenvalues --- 0.12674 0.14053 0.15965 0.15999 0.16001 Eigenvalues --- 0.16065 0.16147 0.16693 0.21803 0.22029 Eigenvalues --- 0.22541 0.25245 0.28456 0.29047 0.32438 Eigenvalues --- 0.36704 0.37215 0.37228 0.37230 0.37231 Eigenvalues --- 0.37233 0.37262 0.37371 0.37414 0.37598 Eigenvalues --- 0.53971 0.57611 RFO step: Lambda=-3.01690660D-04 EMin= 1.58272926D-03 Quartic linear search produced a step of -0.22398. Iteration 1 RMS(Cart)= 0.04547861 RMS(Int)= 0.00113448 Iteration 2 RMS(Cart)= 0.00172257 RMS(Int)= 0.00004650 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04803 0.00051 0.00010 0.00172 0.00181 2.04984 R2 2.05031 0.00003 -0.00019 0.00033 0.00015 2.05045 R3 2.93416 0.00219 0.00092 0.00534 0.00625 2.94042 R4 2.84703 0.00313 0.00156 0.00674 0.00830 2.85533 R5 2.04845 0.00060 0.00030 0.00108 0.00138 2.04984 R6 2.05138 -0.00014 0.00007 0.00011 0.00018 2.05156 R7 2.85167 0.00042 -0.00029 0.00159 0.00130 2.85297 R8 2.03181 0.00026 0.00029 0.00071 0.00099 2.03280 R9 2.48465 0.00215 0.00068 0.00245 0.00313 2.48778 R10 2.03182 0.00008 0.00039 0.00021 0.00059 2.03242 R11 2.48500 0.00228 0.00056 0.00300 0.00356 2.48856 R12 2.03048 0.00019 0.00012 0.00055 0.00067 2.03114 R13 2.02794 0.00027 0.00010 0.00060 0.00070 2.02864 R14 2.03001 0.00038 0.00013 0.00094 0.00106 2.03107 R15 2.02793 0.00023 0.00012 0.00050 0.00063 2.02856 A1 1.88690 0.00061 -0.00092 -0.00295 -0.00392 1.88297 A2 1.90046 -0.00149 0.00050 -0.00460 -0.00419 1.89628 A3 1.90620 -0.00097 0.00202 0.00164 0.00363 1.90983 A4 1.89969 -0.00166 -0.00134 -0.00806 -0.00940 1.89029 A5 1.92594 -0.00134 -0.00184 -0.00325 -0.00504 1.92089 A6 1.94361 0.00474 0.00151 0.01663 0.01813 1.96174 A7 1.89149 0.00111 0.00331 0.00303 0.00634 1.89783 A8 1.89103 -0.00061 -0.00032 -0.00309 -0.00341 1.88762 A9 1.96466 0.00042 0.00002 -0.00053 -0.00051 1.96415 A10 1.88682 -0.00023 -0.00134 -0.00060 -0.00192 1.88490 A11 1.91509 -0.00120 -0.00066 -0.00447 -0.00511 1.90998 A12 1.91298 0.00050 -0.00106 0.00563 0.00458 1.91756 A13 2.02181 0.00052 0.00053 0.00026 0.00077 2.02257 A14 2.17505 -0.00045 -0.00042 -0.00083 -0.00128 2.17377 A15 2.08631 -0.00007 -0.00011 0.00045 0.00032 2.08663 A16 2.02831 -0.00052 0.00036 -0.00127 -0.00112 2.02720 A17 2.16336 0.00186 0.00113 0.00431 0.00524 2.16861 A18 2.09112 -0.00133 -0.00145 -0.00210 -0.00376 2.08736 A19 2.12505 0.00014 0.00028 0.00046 0.00073 2.12578 A20 2.12761 0.00010 -0.00035 0.00092 0.00057 2.12818 A21 2.03052 -0.00024 0.00007 -0.00140 -0.00133 2.02919 A22 2.12628 0.00012 0.00015 0.00038 0.00053 2.12680 A23 2.12650 0.00005 -0.00023 0.00067 0.00044 2.12694 A24 2.03041 -0.00016 0.00007 -0.00104 -0.00097 2.02944 D1 0.95179 -0.00055 -0.01318 0.01079 -0.00237 0.94941 D2 -1.09159 -0.00056 -0.01322 0.01154 -0.00167 -1.09326 D3 3.07317 -0.00103 -0.01169 0.00692 -0.00476 3.06841 D4 -1.10145 0.00049 -0.01160 0.02148 0.00985 -1.09160 D5 3.13836 0.00049 -0.01164 0.02222 0.01055 -3.13427 D6 1.01994 0.00001 -0.01011 0.01760 0.00746 1.02740 D7 3.05471 0.00023 -0.00937 0.02025 0.01089 3.06560 D8 1.01133 0.00023 -0.00941 0.02099 0.01159 1.02292 D9 -1.10709 -0.00025 -0.00787 0.01637 0.00850 -1.09859 D10 -2.98294 0.00074 0.06545 -0.00904 0.05645 -2.92649 D11 0.18896 0.00026 0.06376 -0.04507 0.01871 0.20767 D12 -0.91104 0.00010 0.06444 -0.01360 0.05084 -0.86020 D13 2.26086 -0.00039 0.06275 -0.04963 0.01310 2.27396 D14 1.20071 0.00025 0.06250 -0.01490 0.04759 1.24829 D15 -1.91058 -0.00024 0.06081 -0.05093 0.00985 -1.90073 D16 1.15931 -0.00009 -0.01146 0.07681 0.06534 1.22465 D17 -1.97543 -0.00023 -0.01555 0.09650 0.08094 -1.89449 D18 -3.01597 0.00076 -0.00769 0.07719 0.06950 -2.94648 D19 0.13247 0.00063 -0.01178 0.09688 0.08510 0.21757 D20 -0.94656 0.00006 -0.01034 0.07716 0.06682 -0.87974 D21 2.20189 -0.00008 -0.01443 0.09685 0.08242 2.28431 D22 -0.00985 -0.00008 0.00770 -0.02178 -0.01408 -0.02393 D23 3.12871 0.00026 0.00705 -0.01369 -0.00663 3.12208 D24 3.13883 -0.00023 0.00347 -0.00141 0.00205 3.14088 D25 -0.00579 0.00012 0.00283 0.00668 0.00950 0.00371 D26 -0.03239 0.00028 -0.00269 0.02032 0.01762 -0.01477 D27 3.11300 0.00033 -0.00340 0.02574 0.02233 3.13533 D28 3.14054 -0.00024 -0.00445 -0.01696 -0.02139 3.11915 D29 0.00274 -0.00019 -0.00516 -0.01153 -0.01668 -0.01394 Item Value Threshold Converged? Maximum Force 0.004735 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.147610 0.001800 NO RMS Displacement 0.045539 0.001200 NO Predicted change in Energy=-1.969662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.946773 -0.875189 1.282820 2 1 0 -4.322113 0.141905 1.247092 3 1 0 -4.015995 -1.220092 2.309266 4 6 0 -2.446493 -0.866669 0.870231 5 1 0 -1.915314 -0.162985 1.502140 6 1 0 -2.379480 -0.514182 -0.154404 7 6 0 -1.806475 -2.229018 0.987068 8 1 0 -2.127820 -2.962041 0.268342 9 6 0 -4.786250 -1.752505 0.383576 10 1 0 -4.644855 -2.813342 0.490104 11 6 0 -5.660182 -1.297318 -0.490067 12 1 0 -5.844484 -0.245369 -0.611326 13 1 0 -6.233621 -1.955216 -1.115179 14 6 0 -0.924777 -2.563346 1.905729 15 1 0 -0.577560 -1.860643 2.641143 16 1 0 -0.509580 -3.551801 1.959607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084729 0.000000 3 H 1.085054 1.754127 0.000000 4 C 1.556002 2.162683 2.158487 0.000000 5 H 2.163830 2.439403 2.486320 1.084726 0.000000 6 H 2.156930 2.483639 3.040749 1.085639 1.755826 7 C 2.549745 3.466602 2.765523 1.509725 2.132050 8 H 2.948340 3.925220 3.281000 2.203272 3.066289 9 C 1.510975 2.133043 2.141270 2.548725 3.466992 10 H 2.207296 3.067684 2.498652 2.960883 3.936877 11 C 2.501418 2.622883 3.247396 3.516200 4.390858 12 H 2.754227 2.433375 3.580966 3.758639 4.462275 13 H 3.485188 3.692168 4.145491 4.412383 5.358192 14 C 3.517151 4.392503 3.394525 2.503316 2.627885 15 H 3.764009 4.469369 3.513301 2.759896 2.443145 16 H 4.408695 5.355983 4.225408 3.485442 3.697221 6 7 8 9 10 6 H 0.000000 7 C 2.138213 0.000000 8 H 2.496810 1.075711 0.000000 9 C 2.759603 3.077390 2.922928 0.000000 10 H 3.291421 2.940206 2.531156 1.075508 0.000000 11 C 3.389539 4.230964 3.977947 1.316892 2.071221 12 H 3.505323 4.774437 4.686972 2.093119 3.040846 13 H 4.225408 4.908568 4.448081 2.093380 2.416090 14 C 3.249520 1.316474 2.070582 4.229112 3.988167 15 H 3.588168 2.093298 3.040817 4.777172 4.698669 16 H 4.146408 2.092253 2.413897 4.900127 4.450310 11 12 13 14 15 11 C 0.000000 12 H 1.074834 0.000000 13 H 1.073512 1.824520 0.000000 14 C 5.455889 5.992671 6.138366 0.000000 15 H 5.996237 6.397512 6.790429 1.074795 0.000000 16 H 6.132887 6.782580 6.690892 1.073469 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597919 0.751121 0.499843 2 1 0 -1.166437 1.664660 0.362475 3 1 0 -0.200395 0.754620 1.509449 4 6 0 0.597564 0.754549 -0.496126 5 1 0 1.164485 1.668792 -0.356878 6 1 0 0.197115 0.758589 -1.505203 7 6 0 1.508799 -0.434760 -0.310482 8 1 0 1.104624 -1.386749 -0.606308 9 6 0 -1.506465 -0.440315 0.304728 10 1 0 -1.112893 -1.392219 0.614078 11 6 0 -2.720289 -0.371791 -0.201374 12 1 0 -3.156197 0.563237 -0.502993 13 1 0 -3.332506 -1.244367 -0.328764 14 6 0 2.720829 -0.374160 0.199827 15 1 0 3.161071 0.556952 0.507074 16 1 0 3.326015 -1.251378 0.328569 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8259119 1.6623270 1.5575155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4696388290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009017 0.000124 0.001242 Ang= -1.04 deg. 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 canonical form, NReq=4722861. 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) = -231.691501697 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681687 -0.000199043 -0.000538906 2 1 -0.000003146 -0.000087715 -0.000059615 3 1 -0.000213599 -0.000425128 -0.000113043 4 6 0.000235749 0.000556815 -0.000257890 5 1 -0.000048443 0.000089515 -0.000131853 6 1 0.000213746 -0.000096714 0.000297133 7 6 -0.001393467 -0.000618943 0.000560354 8 1 0.000429784 -0.000010609 -0.000229524 9 6 -0.001405163 0.000779759 0.001166575 10 1 0.000679937 -0.000033339 -0.000527263 11 6 0.000283901 -0.000250442 0.000334208 12 1 0.000219265 -0.000025353 -0.000245103 13 1 0.000143665 -0.000038959 0.000031117 14 6 0.000153399 0.000286911 -0.000218928 15 1 0.000042573 0.000039079 -0.000043649 16 1 -0.000019887 0.000034166 -0.000023614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405163 RMS 0.000450869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849238 RMS 0.000251796 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.44D-04 DEPred=-1.97D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.7698D+00 6.4405D-01 Trust test= 7.34D-01 RLast= 2.15D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00195 0.00367 0.01417 0.01828 Eigenvalues --- 0.02690 0.02701 0.02874 0.03939 0.04394 Eigenvalues --- 0.04609 0.05391 0.05670 0.09124 0.09296 Eigenvalues --- 0.12685 0.14097 0.15948 0.15997 0.16000 Eigenvalues --- 0.16069 0.16136 0.16694 0.20495 0.21948 Eigenvalues --- 0.22100 0.24837 0.28478 0.28997 0.32640 Eigenvalues --- 0.36696 0.37199 0.37227 0.37230 0.37231 Eigenvalues --- 0.37235 0.37243 0.37367 0.37430 0.37628 Eigenvalues --- 0.53945 0.57913 RFO step: Lambda=-5.33814889D-05 EMin= 1.68828613D-03 Quartic linear search produced a step of -0.18904. Iteration 1 RMS(Cart)= 0.01125630 RMS(Int)= 0.00008158 Iteration 2 RMS(Cart)= 0.00012098 RMS(Int)= 0.00001358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04984 -0.00008 -0.00034 0.00029 -0.00005 2.04979 R2 2.05045 0.00004 -0.00003 0.00011 0.00008 2.05053 R3 2.94042 -0.00036 -0.00118 0.00052 -0.00066 2.93976 R4 2.85533 -0.00066 -0.00157 0.00085 -0.00072 2.85460 R5 2.04984 -0.00004 -0.00026 0.00034 0.00008 2.04992 R6 2.05156 -0.00030 -0.00003 -0.00086 -0.00089 2.05067 R7 2.85297 -0.00009 -0.00025 0.00025 0.00000 2.85297 R8 2.03280 0.00003 -0.00019 0.00045 0.00026 2.03306 R9 2.48778 -0.00017 -0.00059 0.00084 0.00025 2.48802 R10 2.03242 0.00007 -0.00011 0.00041 0.00029 2.03271 R11 2.48856 -0.00062 -0.00067 0.00030 -0.00037 2.48820 R12 2.03114 -0.00003 -0.00013 0.00005 -0.00008 2.03106 R13 2.02864 -0.00007 -0.00013 0.00005 -0.00008 2.02856 R14 2.03107 0.00001 -0.00020 0.00033 0.00013 2.03120 R15 2.02856 -0.00004 -0.00012 0.00007 -0.00004 2.02852 A1 1.88297 0.00010 0.00074 0.00013 0.00089 1.88386 A2 1.89628 0.00004 0.00079 0.00113 0.00194 1.89821 A3 1.90983 0.00000 -0.00069 0.00213 0.00144 1.91128 A4 1.89029 0.00013 0.00178 -0.00281 -0.00104 1.88926 A5 1.92089 -0.00033 0.00095 -0.00579 -0.00485 1.91605 A6 1.96174 0.00006 -0.00343 0.00507 0.00164 1.96338 A7 1.89783 0.00020 -0.00120 0.00283 0.00163 1.89946 A8 1.88762 0.00041 0.00064 0.00182 0.00246 1.89009 A9 1.96415 -0.00085 0.00010 -0.00332 -0.00323 1.96092 A10 1.88490 -0.00020 0.00036 -0.00171 -0.00135 1.88355 A11 1.90998 0.00032 0.00097 0.00025 0.00121 1.91119 A12 1.91756 0.00014 -0.00087 0.00021 -0.00066 1.91691 A13 2.02257 0.00041 -0.00014 0.00232 0.00214 2.02471 A14 2.17377 -0.00047 0.00024 -0.00224 -0.00203 2.17174 A15 2.08663 0.00006 -0.00006 0.00019 0.00010 2.08672 A16 2.02720 -0.00031 0.00021 -0.00189 -0.00173 2.02547 A17 2.16861 0.00044 -0.00099 0.00374 0.00270 2.17131 A18 2.08736 -0.00013 0.00071 -0.00174 -0.00107 2.08629 A19 2.12578 0.00012 -0.00014 0.00091 0.00075 2.12653 A20 2.12818 -0.00017 -0.00011 -0.00081 -0.00094 2.12724 A21 2.02919 0.00005 0.00025 -0.00002 0.00021 2.02940 A22 2.12680 -0.00001 -0.00010 0.00013 0.00003 2.12684 A23 2.12694 -0.00001 -0.00008 -0.00009 -0.00017 2.12676 A24 2.02944 0.00003 0.00018 -0.00005 0.00014 2.02958 D1 0.94941 0.00006 0.00045 -0.00994 -0.00950 0.93992 D2 -1.09326 -0.00004 0.00032 -0.01044 -0.01013 -1.10339 D3 3.06841 0.00005 0.00090 -0.00983 -0.00893 3.05948 D4 -1.09160 -0.00016 -0.00186 -0.00918 -0.01103 -1.10263 D5 -3.13427 -0.00026 -0.00199 -0.00968 -0.01167 3.13724 D6 1.02740 -0.00017 -0.00141 -0.00907 -0.01047 1.01693 D7 3.06560 0.00013 -0.00206 -0.00322 -0.00527 3.06032 D8 1.02292 0.00003 -0.00219 -0.00371 -0.00591 1.01701 D9 -1.09859 0.00012 -0.00161 -0.00310 -0.00471 -1.10330 D10 -2.92649 -0.00022 -0.01067 -0.00384 -0.01452 -2.94101 D11 0.20767 0.00026 -0.00354 0.01333 0.00979 0.21746 D12 -0.86020 -0.00029 -0.00961 -0.00585 -0.01547 -0.87566 D13 2.27396 0.00019 -0.00248 0.01132 0.00884 2.28281 D14 1.24829 -0.00031 -0.00900 -0.01007 -0.01906 1.22923 D15 -1.90073 0.00017 -0.00186 0.00710 0.00525 -1.89548 D16 1.22465 0.00019 -0.01235 0.00625 -0.00609 1.21855 D17 -1.89449 -0.00014 -0.01530 -0.00846 -0.02376 -1.91826 D18 -2.94648 0.00010 -0.01314 0.00782 -0.00531 -2.95179 D19 0.21757 -0.00023 -0.01609 -0.00689 -0.02298 0.19459 D20 -0.87974 0.00013 -0.01263 0.00601 -0.00662 -0.88636 D21 2.28431 -0.00019 -0.01558 -0.00871 -0.02429 2.26002 D22 -0.02393 0.00011 0.00266 0.00707 0.00973 -0.01420 D23 3.12208 0.00018 0.00125 0.00877 0.01001 3.13209 D24 3.14088 -0.00023 -0.00039 -0.00817 -0.00855 3.13233 D25 0.00371 -0.00016 -0.00180 -0.00648 -0.00827 -0.00456 D26 -0.01477 0.00003 -0.00333 -0.00046 -0.00379 -0.01856 D27 3.13533 -0.00032 -0.00422 -0.01153 -0.01575 3.11958 D28 3.11915 0.00053 0.00404 0.01726 0.02131 3.14046 D29 -0.01394 0.00018 0.00315 0.00620 0.00935 -0.00459 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.034313 0.001800 NO RMS Displacement 0.011250 0.001200 NO Predicted change in Energy=-3.471863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950028 -0.875709 1.285009 2 1 0 -4.323511 0.142224 1.255039 3 1 0 -4.020209 -1.227408 2.309126 4 6 0 -2.449791 -0.870494 0.873526 5 1 0 -1.916717 -0.165340 1.502266 6 1 0 -2.379097 -0.523081 -0.152094 7 6 0 -1.815848 -2.235109 0.996882 8 1 0 -2.142335 -2.973020 0.285302 9 6 0 -4.792930 -1.748983 0.385678 10 1 0 -4.640777 -2.809685 0.479560 11 6 0 -5.662367 -1.293126 -0.491799 12 1 0 -5.844375 -0.241140 -0.615796 13 1 0 -6.226569 -1.950936 -1.125277 14 6 0 -0.917883 -2.559600 1.903422 15 1 0 -0.559402 -1.849622 2.626439 16 1 0 -0.499933 -3.546782 1.958858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084701 0.000000 3 H 1.085096 1.754703 0.000000 4 C 1.555653 2.163787 2.157440 0.000000 5 H 2.164759 2.438929 2.490722 1.084769 0.000000 6 H 2.158110 2.490662 3.040877 1.085169 1.754617 7 C 2.546705 3.465073 2.756203 1.509727 2.132963 8 H 2.943787 3.924623 3.266411 2.204803 3.068383 9 C 1.510592 2.133731 2.137473 2.549517 3.468040 10 H 2.205934 3.068516 2.497202 2.952302 3.931793 11 C 2.502676 2.627586 3.247488 3.516158 4.390682 12 H 2.757587 2.441315 3.585453 3.759969 4.463007 13 H 3.485431 3.697141 4.145678 4.407564 5.354173 14 C 3.523042 4.395288 3.400553 2.502101 2.625086 15 H 3.774160 4.474003 3.530584 2.757710 2.437802 16 H 4.414959 5.359466 4.230193 3.484597 3.694578 6 7 8 9 10 6 H 0.000000 7 C 2.137390 0.000000 8 H 2.499915 1.075850 0.000000 9 C 2.760186 3.077809 2.921301 0.000000 10 H 3.277612 2.928820 2.511300 1.075664 0.000000 11 C 3.389429 4.230746 3.977003 1.316697 2.070539 12 H 3.507515 4.775529 4.688310 2.093341 3.040703 13 H 4.217689 4.902936 4.440198 2.092628 2.414061 14 C 3.241559 1.316605 2.070872 4.239887 3.993728 15 H 3.576485 2.093492 3.041154 4.791023 4.710460 16 H 4.138858 2.092252 2.414017 4.912923 4.458501 11 12 13 14 15 11 C 0.000000 12 H 1.074792 0.000000 13 H 1.073468 1.824567 0.000000 14 C 5.463622 5.999337 6.142120 0.000000 15 H 6.006109 6.405485 6.797236 1.074863 0.000000 16 H 6.142915 6.791110 6.697237 1.073445 1.824706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598808 0.752267 0.498631 2 1 0 -1.163960 1.667982 0.362083 3 1 0 -0.201374 0.752261 1.508324 4 6 0 0.597556 0.749731 -0.495735 5 1 0 1.164438 1.665137 -0.363817 6 1 0 0.200933 0.745256 -1.505815 7 6 0 1.506641 -0.439142 -0.297194 8 1 0 1.101786 -1.394990 -0.579863 9 6 0 -1.511025 -0.436646 0.308278 10 1 0 -1.112204 -1.390434 0.605403 11 6 0 -2.722505 -0.370540 -0.203225 12 1 0 -3.157721 0.562604 -0.511458 13 1 0 -3.329334 -1.245627 -0.338554 14 6 0 2.726756 -0.369706 0.192648 15 1 0 3.170720 0.566356 0.479030 16 1 0 3.335024 -1.244335 0.324253 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8816762 1.6592644 1.5545973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4621899662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001922 -0.000032 0.000020 Ang= 0.22 deg. 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 canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691522518 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210584 -0.000067803 0.000368535 2 1 -0.000061504 -0.000106739 -0.000088603 3 1 -0.000015934 0.000078419 0.000146325 4 6 -0.000420071 -0.000200495 -0.000163115 5 1 -0.000160137 -0.000132469 0.000037381 6 1 -0.000012108 -0.000019306 -0.000089686 7 6 0.000549301 0.000056701 -0.000077895 8 1 0.000000411 0.000041969 0.000174924 9 6 0.000546771 0.000470701 -0.000689107 10 1 -0.000154351 0.000009575 0.000197247 11 6 0.000546770 -0.000057900 -0.000069787 12 1 -0.000152587 -0.000012534 0.000158548 13 1 -0.000180810 -0.000022260 0.000235715 14 6 -0.000179626 0.000011783 -0.000149208 15 1 -0.000032871 -0.000034181 -0.000064205 16 1 -0.000062668 -0.000015460 0.000072932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689107 RMS 0.000225861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526427 RMS 0.000153430 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.08D-05 DEPred=-3.47D-05 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 3.7698D+00 2.0683D-01 Trust test= 6.00D-01 RLast= 6.89D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00195 0.00355 0.01404 0.02037 Eigenvalues --- 0.02678 0.02869 0.03460 0.03871 0.04390 Eigenvalues --- 0.04821 0.05389 0.05675 0.09102 0.09285 Eigenvalues --- 0.12806 0.14085 0.15864 0.15987 0.16002 Eigenvalues --- 0.16023 0.16115 0.16681 0.20897 0.22083 Eigenvalues --- 0.22412 0.24814 0.28503 0.28986 0.33594 Eigenvalues --- 0.36710 0.37190 0.37224 0.37230 0.37233 Eigenvalues --- 0.37237 0.37265 0.37367 0.37543 0.37701 Eigenvalues --- 0.53895 0.58504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.12191881D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71372 0.28628 Iteration 1 RMS(Cart)= 0.00818335 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00005639 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 -0.00008 0.00002 -0.00017 -0.00015 2.04964 R2 2.05053 0.00011 -0.00002 0.00020 0.00018 2.05071 R3 2.93976 -0.00024 0.00019 -0.00081 -0.00062 2.93914 R4 2.85460 -0.00046 0.00021 -0.00146 -0.00125 2.85335 R5 2.04992 -0.00014 -0.00002 -0.00024 -0.00026 2.04966 R6 2.05067 0.00008 0.00025 -0.00023 0.00002 2.05070 R7 2.85297 0.00006 0.00000 0.00001 0.00001 2.85298 R8 2.03306 -0.00014 -0.00008 -0.00016 -0.00024 2.03282 R9 2.48802 -0.00028 -0.00007 -0.00024 -0.00031 2.48771 R10 2.03271 -0.00001 -0.00008 0.00007 -0.00001 2.03270 R11 2.48820 -0.00039 0.00011 -0.00063 -0.00053 2.48767 R12 2.03106 0.00000 0.00002 -0.00004 -0.00001 2.03105 R13 2.02856 -0.00003 0.00002 -0.00009 -0.00007 2.02849 R14 2.03120 -0.00008 -0.00004 -0.00010 -0.00013 2.03106 R15 2.02852 -0.00001 0.00001 -0.00003 -0.00002 2.02850 A1 1.88386 -0.00008 -0.00025 0.00065 0.00039 1.88425 A2 1.89821 0.00021 -0.00055 0.00096 0.00041 1.89862 A3 1.91128 0.00001 -0.00041 -0.00063 -0.00104 1.91023 A4 1.88926 0.00015 0.00030 0.00059 0.00089 1.89015 A5 1.91605 0.00026 0.00139 -0.00043 0.00096 1.91700 A6 1.96338 -0.00053 -0.00047 -0.00105 -0.00152 1.96187 A7 1.89946 -0.00019 -0.00047 -0.00054 -0.00101 1.89845 A8 1.89009 -0.00004 -0.00070 0.00120 0.00049 1.89058 A9 1.96092 0.00028 0.00092 -0.00051 0.00041 1.96134 A10 1.88355 0.00010 0.00039 0.00004 0.00043 1.88397 A11 1.91119 -0.00008 -0.00035 -0.00032 -0.00067 1.91052 A12 1.91691 -0.00007 0.00019 0.00017 0.00035 1.91726 A13 2.02471 0.00002 -0.00061 0.00079 0.00019 2.02490 A14 2.17174 0.00004 0.00058 -0.00063 -0.00003 2.17170 A15 2.08672 -0.00007 -0.00003 -0.00016 -0.00018 2.08655 A16 2.02547 -0.00003 0.00049 -0.00090 -0.00039 2.02508 A17 2.17131 -0.00001 -0.00077 0.00098 0.00022 2.17153 A18 2.08629 0.00004 0.00031 -0.00007 0.00025 2.08654 A19 2.12653 0.00001 -0.00022 0.00036 0.00013 2.12667 A20 2.12724 -0.00004 0.00027 -0.00050 -0.00024 2.12700 A21 2.02940 0.00003 -0.00006 0.00016 0.00009 2.02950 A22 2.12684 -0.00004 -0.00001 -0.00015 -0.00016 2.12667 A23 2.12676 0.00004 0.00005 0.00013 0.00018 2.12694 A24 2.02958 0.00000 -0.00004 0.00003 -0.00001 2.02957 D1 0.93992 0.00009 0.00272 -0.00512 -0.00240 0.93752 D2 -1.10339 0.00010 0.00290 -0.00553 -0.00263 -1.10602 D3 3.05948 0.00004 0.00256 -0.00623 -0.00367 3.05581 D4 -1.10263 0.00000 0.00316 -0.00674 -0.00358 -1.10621 D5 3.13724 0.00001 0.00334 -0.00715 -0.00381 3.13344 D6 1.01693 -0.00005 0.00300 -0.00785 -0.00486 1.01208 D7 3.06032 -0.00010 0.00151 -0.00593 -0.00442 3.05590 D8 1.01701 -0.00008 0.00169 -0.00634 -0.00465 1.01236 D9 -1.10330 -0.00015 0.00135 -0.00705 -0.00570 -1.10900 D10 -2.94101 0.00005 0.00416 -0.01011 -0.00595 -2.94696 D11 0.21746 -0.00017 -0.00280 -0.01113 -0.01393 0.20353 D12 -0.87566 0.00011 0.00443 -0.00996 -0.00553 -0.88119 D13 2.28281 -0.00011 -0.00253 -0.01098 -0.01351 2.26930 D14 1.22923 0.00013 0.00546 -0.01020 -0.00474 1.22449 D15 -1.89548 -0.00009 -0.00150 -0.01122 -0.01272 -1.90820 D16 1.21855 0.00002 0.00174 0.00091 0.00265 1.22120 D17 -1.91826 0.00013 0.00680 -0.00056 0.00624 -1.91201 D18 -2.95179 -0.00009 0.00152 -0.00034 0.00118 -2.95061 D19 0.19459 0.00002 0.00658 -0.00181 0.00477 0.19936 D20 -0.88636 -0.00007 0.00190 -0.00039 0.00150 -0.88485 D21 2.26002 0.00005 0.00696 -0.00186 0.00510 2.26511 D22 -0.01420 -0.00007 -0.00278 0.00101 -0.00177 -0.01597 D23 3.13209 -0.00014 -0.00287 -0.00117 -0.00404 3.12806 D24 3.13233 0.00005 0.00245 -0.00051 0.00194 3.13427 D25 -0.00456 -0.00002 0.00237 -0.00269 -0.00033 -0.00488 D26 -0.01856 -0.00008 0.00109 -0.00054 0.00055 -0.01802 D27 3.11958 0.00037 0.00451 0.00512 0.00963 3.12921 D28 3.14046 -0.00030 -0.00610 -0.00159 -0.00769 3.13277 D29 -0.00459 0.00014 -0.00268 0.00407 0.00139 -0.00319 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.026194 0.001800 NO RMS Displacement 0.008170 0.001200 NO Predicted change in Energy=-7.653358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.947534 -0.877522 1.281123 2 1 0 -4.321239 0.140272 1.252111 3 1 0 -4.019024 -1.231187 2.304571 4 6 0 -2.447540 -0.872157 0.870003 5 1 0 -1.915934 -0.165691 1.498276 6 1 0 -2.376309 -0.526449 -0.156171 7 6 0 -1.811942 -2.235683 0.996914 8 1 0 -2.135422 -2.975138 0.285753 9 6 0 -4.788636 -1.747828 0.378351 10 1 0 -4.632821 -2.808506 0.466236 11 6 0 -5.666745 -1.290298 -0.489144 12 1 0 -5.857592 -0.238624 -0.601935 13 1 0 -6.235650 -1.946897 -1.119602 14 6 0 -0.918756 -2.558598 1.908481 15 1 0 -0.564637 -1.847513 2.632453 16 1 0 -0.501993 -3.545990 1.968723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084621 0.000000 3 H 1.085189 1.754966 0.000000 4 C 1.555323 2.163740 2.157881 0.000000 5 H 2.163622 2.437151 2.491662 1.084632 0.000000 6 H 2.158197 2.492093 3.041450 1.085182 1.754789 7 C 2.546788 3.465092 2.755029 1.509733 2.132381 8 H 2.945251 3.926503 3.265723 2.204834 3.067797 9 C 1.509928 2.132332 2.137649 2.547401 3.465517 10 H 2.205076 3.067569 2.498831 2.947529 3.928238 11 C 2.501982 2.624668 3.243967 3.519290 4.391260 12 H 2.757247 2.437504 3.579565 3.767813 4.466863 13 H 3.484611 3.694085 4.141332 4.411731 5.355924 14 C 3.520383 4.392222 3.395669 2.501939 2.624622 15 H 3.769744 4.468635 3.524223 2.757331 2.437394 16 H 4.411946 5.356183 4.223814 3.484497 3.694180 6 7 8 9 10 6 H 0.000000 7 C 2.137661 0.000000 8 H 2.499880 1.075724 0.000000 9 C 2.756230 3.079177 2.924793 0.000000 10 H 3.269101 2.926961 2.509450 1.075659 0.000000 11 C 3.394305 4.238115 3.988658 1.316417 2.070436 12 H 3.521488 4.786631 4.704364 2.093160 3.040616 13 H 4.223788 4.912456 4.454679 2.092209 2.413775 14 C 3.242973 1.316439 2.070514 4.239648 3.992092 15 H 3.578238 2.093188 3.040707 4.788850 4.708091 16 H 4.140755 2.092195 2.413783 4.913041 4.457026 11 12 13 14 15 11 C 0.000000 12 H 1.074784 0.000000 13 H 1.073430 1.824583 0.000000 14 C 5.468143 6.006377 6.149213 0.000000 15 H 6.007192 6.408210 6.800601 1.074792 0.000000 16 H 6.148488 6.799219 6.705942 1.073434 1.824632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597940 0.748396 0.497683 2 1 0 -1.163062 1.664518 0.364416 3 1 0 -0.201063 0.743974 1.507686 4 6 0 0.597862 0.748469 -0.496846 5 1 0 1.162926 1.664593 -0.363244 6 1 0 0.201425 0.744489 -1.507015 7 6 0 1.509763 -0.438420 -0.299302 8 1 0 1.108082 -1.394728 -0.584451 9 6 0 -1.510423 -0.438361 0.300538 10 1 0 -1.110330 -1.394396 0.588574 11 6 0 -2.726551 -0.367144 -0.198377 12 1 0 -3.165681 0.569251 -0.490764 13 1 0 -3.336704 -1.240269 -0.331108 14 6 0 2.727343 -0.367241 0.196121 15 1 0 3.167526 0.569200 0.486801 16 1 0 3.336550 -1.240826 0.330204 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9271778 1.6570479 1.5530789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4732892722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000868 -0.000035 -0.000040 Ang= -0.10 deg. 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 canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530005 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004489 -0.000022167 -0.000025379 2 1 0.000015777 -0.000004130 0.000007945 3 1 0.000002712 0.000035312 0.000039015 4 6 -0.000085738 0.000020090 0.000026013 5 1 0.000001575 -0.000022239 0.000003996 6 1 -0.000036726 0.000017082 -0.000034130 7 6 0.000136039 -0.000008061 -0.000043782 8 1 0.000028163 -0.000004267 0.000045810 9 6 0.000037640 0.000070054 -0.000007748 10 1 -0.000007445 -0.000013983 -0.000033747 11 6 -0.000101770 -0.000030750 0.000094060 12 1 0.000036585 -0.000001772 -0.000027505 13 1 0.000043417 0.000001017 -0.000044874 14 6 -0.000129568 -0.000052831 0.000054447 15 1 0.000033140 0.000006935 -0.000043276 16 1 0.000021710 0.000009708 -0.000010845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136039 RMS 0.000045547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081688 RMS 0.000028275 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -7.49D-06 DEPred=-7.65D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 3.7698D+00 9.7858D-02 Trust test= 9.78D-01 RLast= 3.26D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00189 0.00345 0.01446 0.02039 Eigenvalues --- 0.02701 0.02864 0.03862 0.04041 0.04394 Eigenvalues --- 0.04836 0.05389 0.05676 0.09108 0.09308 Eigenvalues --- 0.12828 0.14040 0.15826 0.15982 0.15999 Eigenvalues --- 0.16025 0.16111 0.16660 0.21006 0.21963 Eigenvalues --- 0.22103 0.24705 0.28475 0.28991 0.33453 Eigenvalues --- 0.36708 0.37186 0.37215 0.37230 0.37231 Eigenvalues --- 0.37243 0.37246 0.37365 0.37433 0.37636 Eigenvalues --- 0.53938 0.58143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.75133439D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92279 0.04617 0.03104 Iteration 1 RMS(Cart)= 0.00187454 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 -0.00001 0.00001 -0.00004 -0.00003 2.04961 R2 2.05071 0.00003 -0.00002 0.00009 0.00007 2.05078 R3 2.93914 -0.00003 0.00007 -0.00022 -0.00015 2.93898 R4 2.85335 -0.00001 0.00012 -0.00024 -0.00012 2.85323 R5 2.04966 -0.00001 0.00002 -0.00007 -0.00005 2.04961 R6 2.05070 0.00004 0.00003 0.00004 0.00007 2.05077 R7 2.85298 0.00008 0.00000 0.00025 0.00025 2.85323 R8 2.03282 -0.00004 0.00001 -0.00011 -0.00010 2.03272 R9 2.48771 -0.00004 0.00002 -0.00012 -0.00011 2.48760 R10 2.03270 0.00001 -0.00001 0.00004 0.00003 2.03273 R11 2.48767 -0.00001 0.00005 -0.00013 -0.00008 2.48759 R12 2.03105 -0.00001 0.00000 -0.00002 -0.00002 2.03103 R13 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02849 R14 2.03106 -0.00001 0.00001 -0.00005 -0.00004 2.03102 R15 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 1.88425 -0.00002 -0.00006 -0.00010 -0.00015 1.88410 A2 1.89862 0.00000 -0.00009 -0.00004 -0.00014 1.89849 A3 1.91023 0.00001 0.00004 -0.00013 -0.00009 1.91014 A4 1.89015 0.00001 -0.00004 0.00021 0.00018 1.89032 A5 1.91700 0.00005 0.00008 0.00042 0.00050 1.91750 A6 1.96187 -0.00005 0.00007 -0.00036 -0.00030 1.96157 A7 1.89845 -0.00001 0.00003 -0.00020 -0.00017 1.89828 A8 1.89058 -0.00005 -0.00011 -0.00008 -0.00019 1.89039 A9 1.96134 0.00007 0.00007 0.00019 0.00026 1.96160 A10 1.88397 0.00002 0.00001 0.00012 0.00013 1.88410 A11 1.91052 -0.00004 0.00001 -0.00028 -0.00027 1.91025 A12 1.91726 0.00001 -0.00001 0.00025 0.00024 1.91751 A13 2.02490 0.00003 -0.00008 0.00029 0.00020 2.02511 A14 2.17170 0.00001 0.00007 -0.00004 0.00003 2.17173 A15 2.08655 -0.00005 0.00001 -0.00026 -0.00025 2.08630 A16 2.02508 0.00002 0.00008 -0.00001 0.00008 2.02516 A17 2.17153 0.00002 -0.00010 0.00022 0.00012 2.17164 A18 2.08654 -0.00004 0.00001 -0.00021 -0.00020 2.08635 A19 2.12667 -0.00001 -0.00003 0.00003 -0.00001 2.12666 A20 2.12700 0.00000 0.00005 -0.00006 -0.00002 2.12699 A21 2.02950 0.00000 -0.00001 0.00005 0.00003 2.02953 A22 2.12667 -0.00001 0.00001 -0.00007 -0.00006 2.12661 A23 2.12694 0.00001 -0.00001 0.00008 0.00007 2.12701 A24 2.02957 0.00000 0.00000 -0.00001 -0.00002 2.02955 D1 0.93752 0.00000 0.00048 -0.00154 -0.00106 0.93646 D2 -1.10602 0.00001 0.00052 -0.00153 -0.00101 -1.10703 D3 3.05581 -0.00002 0.00056 -0.00192 -0.00136 3.05445 D4 -1.10621 0.00001 0.00062 -0.00152 -0.00090 -1.10711 D5 3.13344 0.00002 0.00066 -0.00151 -0.00085 3.13258 D6 1.01208 0.00000 0.00070 -0.00189 -0.00120 1.01088 D7 3.05590 -0.00002 0.00051 -0.00197 -0.00146 3.05444 D8 1.01236 -0.00001 0.00054 -0.00196 -0.00141 1.01095 D9 -1.10900 -0.00003 0.00059 -0.00234 -0.00175 -1.11075 D10 -2.94696 -0.00002 0.00091 -0.00374 -0.00283 -2.94980 D11 0.20353 -0.00001 0.00077 -0.00327 -0.00250 0.20103 D12 -0.88119 -0.00001 0.00091 -0.00369 -0.00278 -0.88397 D13 2.26930 0.00000 0.00077 -0.00321 -0.00244 2.26686 D14 1.22449 0.00000 0.00096 -0.00336 -0.00240 1.22208 D15 -1.90820 0.00002 0.00082 -0.00289 -0.00207 -1.91027 D16 1.22120 -0.00001 -0.00002 0.00103 0.00102 1.22222 D17 -1.91201 0.00001 0.00026 0.00283 0.00309 -1.90893 D18 -2.95061 -0.00001 0.00007 0.00071 0.00078 -2.94983 D19 0.19936 0.00001 0.00035 0.00250 0.00285 0.20221 D20 -0.88485 0.00000 0.00009 0.00083 0.00092 -0.88393 D21 2.26511 0.00002 0.00036 0.00263 0.00299 2.26810 D22 -0.01597 -0.00006 -0.00017 -0.00241 -0.00257 -0.01855 D23 3.12806 0.00001 0.00000 -0.00065 -0.00065 3.12740 D24 3.13427 -0.00004 0.00012 -0.00055 -0.00044 3.13383 D25 -0.00488 0.00003 0.00028 0.00120 0.00148 -0.00340 D26 -0.01802 0.00003 0.00008 0.00093 0.00100 -0.01701 D27 3.12921 -0.00006 -0.00025 -0.00137 -0.00163 3.12758 D28 3.13277 0.00005 -0.00007 0.00142 0.00135 3.13412 D29 -0.00319 -0.00005 -0.00040 -0.00089 -0.00128 -0.00448 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-4.483581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.947031 -0.878054 1.280743 2 1 0 -4.320538 0.139812 1.252257 3 1 0 -4.018204 -1.231931 2.304180 4 6 0 -2.447323 -0.872648 0.868882 5 1 0 -1.915720 -0.165637 1.496498 6 1 0 -2.376882 -0.527517 -0.157579 7 6 0 -1.810878 -2.235844 0.996633 8 1 0 -2.133494 -2.975922 0.285808 9 6 0 -4.788351 -1.747594 0.377544 10 1 0 -4.630921 -2.808265 0.462837 11 6 0 -5.668306 -1.289613 -0.487776 12 1 0 -5.860042 -0.237937 -0.598947 13 1 0 -6.236201 -1.945714 -1.119657 14 6 0 -0.919506 -2.558469 1.909998 15 1 0 -0.565864 -1.846777 2.633572 16 1 0 -0.502511 -3.545701 1.971150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.085227 1.754886 0.000000 4 C 1.555244 2.163558 2.157969 0.000000 5 H 2.163403 2.436411 2.491941 1.084605 0.000000 6 H 2.158011 2.492139 3.041446 1.085218 1.754879 7 C 2.547050 3.465180 2.754961 1.509863 2.132279 8 H 2.946161 3.927465 3.266108 2.205046 3.067719 9 C 1.509863 2.132199 2.137981 2.547028 3.465062 10 H 2.205082 3.067682 2.500159 2.946114 3.927373 11 C 2.501964 2.624395 3.243637 3.519817 4.391192 12 H 2.757281 2.437155 3.578902 3.768823 4.466967 13 H 3.484554 3.693936 4.141456 4.411503 5.355325 14 C 3.519327 4.390940 3.393672 2.502027 2.624703 15 H 3.768403 4.466782 3.522099 2.757344 2.437474 16 H 4.411090 5.355104 4.221912 3.484610 3.694224 6 7 8 9 10 6 H 0.000000 7 C 2.137978 0.000000 8 H 2.500104 1.075671 0.000000 9 C 2.755018 3.080098 2.926682 0.000000 10 H 3.266101 2.926645 2.509302 1.075677 0.000000 11 C 3.394597 4.240115 3.992113 1.316376 2.070298 12 H 3.522934 4.788867 4.708133 2.093113 3.040511 13 H 4.222703 4.913893 4.457451 2.092160 2.413546 14 C 3.244007 1.316383 2.070272 4.239562 3.991400 15 H 3.579212 2.093083 3.040464 4.788412 4.707572 16 H 4.141762 2.092183 2.413530 4.913368 4.456747 11 12 13 14 15 11 C 0.000000 12 H 1.074776 0.000000 13 H 1.073428 1.824592 0.000000 14 C 5.469041 6.007376 6.149920 0.000000 15 H 6.007342 6.408265 6.800679 1.074768 0.000000 16 H 6.149934 6.800724 6.707328 1.073430 1.824598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597554 0.747581 0.497540 2 1 0 -1.162394 1.663963 0.364992 3 1 0 -0.200316 0.742635 1.507439 4 6 0 0.597669 0.747904 -0.497560 5 1 0 1.162294 1.664321 -0.364340 6 1 0 0.200501 0.743569 -1.507480 7 6 0 1.510686 -0.438326 -0.300214 8 1 0 1.110114 -1.394961 -0.585626 9 6 0 -1.510464 -0.438614 0.299497 10 1 0 -1.109807 -1.395424 0.584224 11 6 0 -2.727556 -0.366334 -0.196799 12 1 0 -3.166966 0.570589 -0.487035 13 1 0 -3.337374 -1.239369 -0.331633 14 6 0 2.727256 -0.366530 0.197446 15 1 0 3.166662 0.570237 0.488166 16 1 0 3.337060 -1.239648 0.331826 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9349320 1.6565104 1.5528139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4711734178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\G_react.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000021 -0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530284 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016233 -0.000026863 -0.000009713 2 1 0.000005935 0.000011986 0.000006062 3 1 0.000001574 0.000003004 -0.000002823 4 6 0.000037826 0.000021885 -0.000008533 5 1 0.000021550 0.000006083 -0.000002545 6 1 -0.000005670 0.000007056 0.000000401 7 6 -0.000120885 -0.000025947 0.000032999 8 1 0.000025815 -0.000003318 -0.000021959 9 6 0.000017385 -0.000017047 0.000055630 10 1 -0.000008097 -0.000004776 -0.000005039 11 6 0.000023555 0.000014488 -0.000083165 12 1 -0.000021112 0.000000134 0.000019199 13 1 -0.000018569 -0.000001589 0.000012986 14 6 0.000066694 0.000018320 -0.000015145 15 1 -0.000005977 -0.000002200 0.000018888 16 1 -0.000003792 -0.000001219 0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120885 RMS 0.000028748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048825 RMS 0.000013132 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -2.80D-07 DEPred=-4.48D-07 R= 6.24D-01 Trust test= 6.24D-01 RLast= 9.94D-03 DXMaxT set to 2.24D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00188 0.00342 0.01516 0.02397 Eigenvalues --- 0.02738 0.02842 0.03888 0.04345 0.04430 Eigenvalues --- 0.04968 0.05389 0.05651 0.09119 0.09253 Eigenvalues --- 0.12818 0.13665 0.15735 0.15992 0.16002 Eigenvalues --- 0.16026 0.16062 0.16482 0.20975 0.21863 Eigenvalues --- 0.22237 0.24956 0.28306 0.28992 0.33527 Eigenvalues --- 0.36668 0.37186 0.37214 0.37228 0.37235 Eigenvalues --- 0.37238 0.37262 0.37364 0.37478 0.37658 Eigenvalues --- 0.53940 0.59274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.31373087D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74818 0.26632 -0.00487 -0.00963 Iteration 1 RMS(Cart)= 0.00028252 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04961 0.00001 0.00000 0.00001 0.00002 2.04963 R2 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05078 R3 2.93898 0.00001 0.00002 -0.00001 0.00001 2.93900 R4 2.85323 0.00001 0.00001 0.00001 0.00001 2.85324 R5 2.04961 0.00001 0.00001 0.00002 0.00003 2.04963 R6 2.05077 0.00000 -0.00003 0.00003 0.00001 2.05077 R7 2.85323 0.00000 -0.00006 0.00008 0.00002 2.85325 R8 2.03272 0.00001 0.00002 -0.00001 0.00002 2.03274 R9 2.48760 0.00004 0.00002 0.00003 0.00005 2.48766 R10 2.03273 0.00000 -0.00001 0.00002 0.00002 2.03275 R11 2.48759 0.00005 0.00001 0.00006 0.00007 2.48766 R12 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R14 2.03102 0.00001 0.00001 0.00001 0.00002 2.03103 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88410 0.00000 0.00005 -0.00009 -0.00004 1.88406 A2 1.89849 -0.00001 0.00006 -0.00009 -0.00004 1.89845 A3 1.91014 0.00001 0.00002 0.00006 0.00008 1.91022 A4 1.89032 0.00000 -0.00004 0.00003 -0.00001 1.89031 A5 1.91750 0.00000 -0.00016 0.00020 0.00004 1.91754 A6 1.96157 0.00001 0.00007 -0.00010 -0.00003 1.96154 A7 1.89828 0.00002 0.00004 0.00010 0.00014 1.89842 A8 1.89039 0.00000 0.00008 -0.00014 -0.00006 1.89033 A9 1.96160 -0.00002 -0.00009 0.00002 -0.00007 1.96153 A10 1.88410 -0.00001 -0.00004 0.00001 -0.00003 1.88407 A11 1.91025 0.00000 0.00007 -0.00008 -0.00001 1.91024 A12 1.91751 0.00002 -0.00006 0.00009 0.00003 1.91754 A13 2.02511 0.00002 -0.00003 0.00012 0.00009 2.02520 A14 2.17173 -0.00002 -0.00003 -0.00004 -0.00007 2.17167 A15 2.08630 0.00000 0.00006 -0.00008 -0.00002 2.08628 A16 2.02516 0.00001 -0.00004 0.00008 0.00004 2.02520 A17 2.17164 0.00000 0.00000 0.00002 0.00002 2.17167 A18 2.08635 -0.00001 0.00004 -0.00011 -0.00007 2.08628 A19 2.12666 0.00000 0.00001 -0.00001 0.00000 2.12666 A20 2.12699 0.00000 -0.00001 0.00001 0.00000 2.12699 A21 2.02953 0.00000 0.00000 0.00000 -0.00001 2.02953 A22 2.12661 0.00001 0.00001 0.00002 0.00003 2.12665 A23 2.12701 0.00000 -0.00002 0.00000 -0.00002 2.12700 A24 2.02955 0.00000 0.00001 -0.00002 -0.00002 2.02953 D1 0.93646 0.00000 0.00014 -0.00022 -0.00008 0.93638 D2 -1.10703 0.00000 0.00012 -0.00020 -0.00008 -1.10712 D3 3.05445 -0.00001 0.00020 -0.00024 -0.00003 3.05442 D4 -1.10711 0.00000 0.00007 -0.00007 0.00000 -1.10711 D5 3.13258 0.00000 0.00005 -0.00006 -0.00001 3.13257 D6 1.01088 0.00000 0.00013 -0.00009 0.00004 1.01092 D7 3.05444 0.00000 0.00025 -0.00028 -0.00002 3.05441 D8 1.01095 0.00000 0.00023 -0.00026 -0.00003 1.01092 D9 -1.11075 0.00000 0.00031 -0.00030 0.00002 -1.11074 D10 -2.94980 0.00000 0.00049 -0.00027 0.00021 -2.94958 D11 0.20103 0.00000 0.00052 -0.00024 0.00028 0.20131 D12 -0.88397 0.00000 0.00047 -0.00023 0.00024 -0.88373 D13 2.26686 0.00000 0.00050 -0.00020 0.00031 2.26716 D14 1.22208 0.00000 0.00035 -0.00013 0.00023 1.22231 D15 -1.91027 0.00000 0.00039 -0.00009 0.00029 -1.90998 D16 1.22222 0.00001 -0.00028 0.00050 0.00023 1.22245 D17 -1.90893 -0.00002 -0.00092 0.00005 -0.00087 -1.90979 D18 -2.94983 0.00002 -0.00023 0.00058 0.00035 -2.94948 D19 0.20221 -0.00001 -0.00087 0.00013 -0.00074 0.20146 D20 -0.88393 0.00002 -0.00027 0.00060 0.00033 -0.88360 D21 2.26810 -0.00001 -0.00091 0.00015 -0.00076 2.26734 D22 -0.01855 0.00003 0.00072 0.00014 0.00086 -0.01769 D23 3.12740 0.00001 0.00020 0.00025 0.00045 3.12785 D24 3.13383 0.00000 0.00006 -0.00033 -0.00027 3.13356 D25 -0.00340 -0.00002 -0.00046 -0.00022 -0.00068 -0.00408 D26 -0.01701 -0.00003 -0.00028 -0.00027 -0.00056 -0.01757 D27 3.12758 0.00002 0.00040 -0.00007 0.00032 3.12790 D28 3.13412 -0.00002 -0.00025 -0.00024 -0.00049 3.13363 D29 -0.00448 0.00002 0.00043 -0.00004 0.00039 -0.00408 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-7.138763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0846 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5552 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.951 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.443 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3076 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8647 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3897 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7632 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3113 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3911 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.951 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4493 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.865 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0302 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.4311 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.5361 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.033 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.4261 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.5388 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8488 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8674 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2836 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8459 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2847 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 53.6551 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.4283 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 175.0071 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.4328 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.4838 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 57.9192 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 175.0065 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.9231 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -63.6415 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -169.011 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 11.5181 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -50.6478 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 129.8813 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 70.0202 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -109.4507 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 70.0282 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -109.3734 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -169.0129 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 11.5855 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -50.6457 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 129.9527 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.0626 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1871 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.5553 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1949 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.9749 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.1971 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.5716 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.2564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.947031 -0.878054 1.280743 2 1 0 -4.320538 0.139812 1.252257 3 1 0 -4.018204 -1.231931 2.304180 4 6 0 -2.447323 -0.872648 0.868882 5 1 0 -1.915720 -0.165637 1.496498 6 1 0 -2.376882 -0.527517 -0.157579 7 6 0 -1.810878 -2.235844 0.996633 8 1 0 -2.133494 -2.975922 0.285808 9 6 0 -4.788351 -1.747594 0.377544 10 1 0 -4.630921 -2.808265 0.462837 11 6 0 -5.668306 -1.289613 -0.487776 12 1 0 -5.860042 -0.237937 -0.598947 13 1 0 -6.236201 -1.945714 -1.119657 14 6 0 -0.919506 -2.558469 1.909998 15 1 0 -0.565864 -1.846777 2.633572 16 1 0 -0.502511 -3.545701 1.971150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.085227 1.754886 0.000000 4 C 1.555244 2.163558 2.157969 0.000000 5 H 2.163403 2.436411 2.491941 1.084605 0.000000 6 H 2.158011 2.492139 3.041446 1.085218 1.754879 7 C 2.547050 3.465180 2.754961 1.509863 2.132279 8 H 2.946161 3.927465 3.266108 2.205046 3.067719 9 C 1.509863 2.132199 2.137981 2.547028 3.465062 10 H 2.205082 3.067682 2.500159 2.946114 3.927373 11 C 2.501964 2.624395 3.243637 3.519817 4.391192 12 H 2.757281 2.437155 3.578902 3.768823 4.466967 13 H 3.484554 3.693936 4.141456 4.411503 5.355325 14 C 3.519327 4.390940 3.393672 2.502027 2.624703 15 H 3.768403 4.466782 3.522099 2.757344 2.437474 16 H 4.411090 5.355104 4.221912 3.484610 3.694224 6 7 8 9 10 6 H 0.000000 7 C 2.137978 0.000000 8 H 2.500104 1.075671 0.000000 9 C 2.755018 3.080098 2.926682 0.000000 10 H 3.266101 2.926645 2.509302 1.075677 0.000000 11 C 3.394597 4.240115 3.992113 1.316376 2.070298 12 H 3.522934 4.788867 4.708133 2.093113 3.040511 13 H 4.222703 4.913893 4.457451 2.092160 2.413546 14 C 3.244007 1.316383 2.070272 4.239562 3.991400 15 H 3.579212 2.093083 3.040464 4.788412 4.707572 16 H 4.141762 2.092183 2.413530 4.913368 4.456747 11 12 13 14 15 11 C 0.000000 12 H 1.074776 0.000000 13 H 1.073428 1.824592 0.000000 14 C 5.469041 6.007376 6.149920 0.000000 15 H 6.007342 6.408265 6.800679 1.074768 0.000000 16 H 6.149934 6.800724 6.707328 1.073430 1.824598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597554 0.747581 0.497540 2 1 0 -1.162394 1.663963 0.364992 3 1 0 -0.200316 0.742635 1.507439 4 6 0 0.597669 0.747904 -0.497560 5 1 0 1.162294 1.664321 -0.364340 6 1 0 0.200501 0.743569 -1.507480 7 6 0 1.510686 -0.438326 -0.300214 8 1 0 1.110114 -1.394961 -0.585626 9 6 0 -1.510464 -0.438614 0.299497 10 1 0 -1.109807 -1.395424 0.584224 11 6 0 -2.727556 -0.366334 -0.196799 12 1 0 -3.166966 0.570589 -0.487035 13 1 0 -3.337374 -1.239369 -0.331633 14 6 0 2.727256 -0.366530 0.197446 15 1 0 3.166662 0.570237 0.488166 16 1 0 3.337060 -1.239648 0.331826 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9349320 1.6565104 1.5528139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17194 -11.17194 -11.16801 -11.16784 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09952 -1.05164 -0.97619 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55841 -0.53462 -0.50903 -0.47433 Alpha occ. eigenvalues -- -0.45903 -0.37323 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29463 0.31107 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36227 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39775 0.45088 0.49783 0.52817 Alpha virt. eigenvalues -- 0.58400 0.61657 0.85085 0.89119 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11379 1.11964 1.13217 Alpha virt. eigenvalues -- 1.19802 1.20946 1.28285 1.30804 1.33162 Alpha virt. eigenvalues -- 1.34870 1.37781 1.39429 1.41415 1.43200 Alpha virt. eigenvalues -- 1.43668 1.45674 1.63144 1.64855 1.67822 Alpha virt. eigenvalues -- 1.72743 1.76908 1.99123 2.09020 2.35752 Alpha virt. eigenvalues -- 2.49761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452937 0.391618 0.382234 0.249692 -0.039410 -0.048021 2 H 0.391618 0.496402 -0.022050 -0.039388 -0.002239 -0.000592 3 H 0.382234 -0.022050 0.503032 -0.048034 -0.000593 0.003401 4 C 0.249692 -0.039388 -0.048034 5.452920 0.391608 0.382231 5 H -0.039410 -0.002239 -0.000593 0.391608 0.496419 -0.022051 6 H -0.048021 -0.000592 0.003401 0.382231 -0.022051 0.503037 7 C -0.089705 0.003776 -0.000134 0.269595 -0.050730 -0.046030 8 H -0.000600 -0.000032 0.000241 -0.038333 0.002160 -0.000704 9 C 0.269558 -0.050749 -0.046034 -0.089708 0.003778 -0.000135 10 H -0.038327 0.002160 -0.000701 -0.000602 -0.000032 0.000242 11 C -0.081030 0.001131 0.001475 0.000616 -0.000035 0.001357 12 H -0.001879 0.002310 0.000056 0.000052 -0.000002 0.000085 13 H 0.002589 0.000060 -0.000060 -0.000067 0.000001 -0.000012 14 C 0.000613 -0.000035 0.001362 -0.081029 0.001128 0.001480 15 H 0.000052 -0.000002 0.000085 -0.001878 0.002310 0.000056 16 H -0.000067 0.000001 -0.000012 0.002588 0.000060 -0.000060 7 8 9 10 11 12 1 C -0.089705 -0.000600 0.269558 -0.038327 -0.081030 -0.001879 2 H 0.003776 -0.000032 -0.050749 0.002160 0.001131 0.002310 3 H -0.000134 0.000241 -0.046034 -0.000701 0.001475 0.000056 4 C 0.269595 -0.038333 -0.089708 -0.000602 0.000616 0.000052 5 H -0.050730 0.002160 0.003778 -0.000032 -0.000035 -0.000002 6 H -0.046030 -0.000704 -0.000135 0.000242 0.001357 0.000085 7 C 5.292888 0.398319 0.000228 0.001728 0.000114 0.000000 8 H 0.398319 0.454083 0.001727 0.000276 0.000110 0.000000 9 C 0.000228 0.001727 5.292928 0.398314 0.541325 -0.054869 10 H 0.001728 0.000276 0.398314 0.454057 -0.041775 0.002280 11 C 0.000114 0.000110 0.541325 -0.041775 5.196541 0.399746 12 H 0.000000 0.000000 -0.054869 0.002280 0.399746 0.469886 13 H 0.000002 -0.000002 -0.051313 -0.001997 0.396487 -0.021692 14 C 0.541303 -0.041785 0.000114 0.000111 0.000000 0.000000 15 H -0.054874 0.002280 0.000000 0.000000 0.000000 0.000000 16 H -0.051307 -0.001998 0.000002 -0.000002 0.000000 0.000000 13 14 15 16 1 C 0.002589 0.000613 0.000052 -0.000067 2 H 0.000060 -0.000035 -0.000002 0.000001 3 H -0.000060 0.001362 0.000085 -0.000012 4 C -0.000067 -0.081029 -0.001878 0.002588 5 H 0.000001 0.001128 0.002310 0.000060 6 H -0.000012 0.001480 0.000056 -0.000060 7 C 0.000002 0.541303 -0.054874 -0.051307 8 H -0.000002 -0.041785 0.002280 -0.001998 9 C -0.051313 0.000114 0.000000 0.000002 10 H -0.001997 0.000111 0.000000 -0.000002 11 C 0.396487 0.000000 0.000000 0.000000 12 H -0.021692 0.000000 0.000000 0.000000 13 H 0.466164 0.000000 0.000000 0.000000 14 C 0.000000 5.196570 0.399743 0.396488 15 H 0.000000 0.399743 0.469888 -0.021690 16 H 0.000000 0.396488 -0.021690 0.466149 Mulliken charges: 1 1 C -0.450254 2 H 0.217629 3 H 0.225733 4 C -0.450264 5 H 0.217628 6 H 0.225717 7 C -0.215173 8 H 0.224257 9 C -0.215167 10 H 0.224269 11 C -0.416062 12 H 0.204028 13 H 0.209841 14 C -0.416061 15 H 0.204030 16 H 0.209849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006919 7 C 0.009084 9 C 0.009102 11 C -0.002193 14 C -0.002182 Electronic spatial extent (au): = 815.8060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1281 Z= -0.0002 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8403 YY= -36.5659 ZZ= -41.5241 XY= -0.0012 XZ= 2.1808 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1365 YY= 2.4109 ZZ= -2.5474 XY= -0.0012 XZ= 2.1808 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= -1.6810 ZZZ= -0.0008 XYY= -0.0004 XXY= -0.4886 XXZ= 0.0019 XZZ= 0.0026 YZZ= 1.2950 YYZ= -0.0008 XYZ= 0.7465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3351 YYYY= -147.3214 ZZZZ= -92.3661 XXXY= -0.0133 XXXZ= 35.2278 YYYX= -0.0029 YYYZ= 0.0053 ZZZX= 2.2416 ZZZY= 0.0013 XXYY= -156.3625 XXZZ= -180.3974 YYZZ= -42.7058 XXYZ= 0.0081 YYXZ= 1.9429 ZZXY= -0.0008 N-N= 2.164711734178D+02 E-N=-9.711296237487D+02 KE= 2.312818993718D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|ZG1312|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.9470310889,-0.8780543458,1.280742755|H,-4.320537 5475,0.1398116955,1.2522568164|H,-4.0182038612,-1.2319308479,2.3041798 621|C,-2.4473231187,-0.8726477226,0.8688815829|H,-1.9157200563,-0.1656 37001,1.4964984124|H,-2.3768824551,-0.5275166505,-0.1575788478|C,-1.81 08777619,-2.2358440661,0.9966334949|H,-2.1334935721,-2.9759219733,0.28 5807986|C,-4.7883505688,-1.7475943754,0.3775436756|H,-4.6309214236,-2. 8082645754,0.462836774|C,-5.6683059055,-1.2896125765,-0.487775794|H,-5 .8600420789,-0.2379368722,-0.5989473819|H,-6.2362012749,-1.9457140395, -1.1196570563|C,-0.9195062276,-2.5584685729,1.9099975221|H,-0.56586439 65,-1.8467774154,2.6335718331|H,-0.5025112424,-3.5457013109,1.97114977 54||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=2.339e-009 |RMSF=2.875e-005|Dipole=0.0044189,0.0474355,0.0164175|Quadrupole=-1.48 65753,1.6437385,-0.1571632,-0.3207617,1.7887546,0.5129797|PG=C01 [X(C6 H10)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:08:23 2015.