Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.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; ------------- react_antilow ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.9921 0.46091 -0.68922 H -6.2994 -0.34058 -0.83982 H -8.0303 0.31848 -0.90545 C -6.55452 1.65641 -0.22461 H -7.24722 2.4579 -0.07402 C -5.06028 1.86139 0.0866 H -4.80064 2.88739 -0.0709 H -4.47329 1.24181 -0.55873 C -4.78459 1.48142 1.55331 H -5.04423 0.45542 1.71081 H -5.37158 2.101 2.19864 C -3.29036 1.6864 1.86452 H -2.73514 2.44174 1.34867 C -2.67863 0.91012 2.79175 H -3.23384 0.15478 3.3076 H -1.64043 1.05254 3.00798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -6.992103 0.460906 -0.689221 2 1 0 -6.299400 -0.340582 -0.839819 3 1 0 -8.030303 0.318484 -0.905454 4 6 0 -6.554516 1.656408 -0.224614 5 1 0 -7.247218 2.457897 -0.074018 6 6 0 -5.060284 1.861388 0.086602 7 1 0 -4.800636 2.887388 -0.070899 8 1 0 -4.473289 1.241810 -0.558734 9 6 0 -4.784586 1.481424 1.553306 10 1 0 -5.044235 0.455424 1.710807 11 1 0 -5.371582 2.101002 2.198642 12 6 0 -3.290355 1.686404 1.864522 13 1 0 -2.735144 2.441741 1.348666 14 6 0 -2.678630 0.910121 2.791745 15 1 0 -3.233840 0.154782 3.307599 16 1 0 -1.640430 1.052543 3.007981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367702 4.234690 2.514809 3.109057 10 H 3.091012 2.952078 3.972428 2.732978 3.471114 11 H 3.695370 4.006798 4.458877 2.732978 2.968226 12 C 4.661157 4.525096 5.657833 3.875582 4.473243 13 H 5.118436 5.023417 6.134166 4.204707 4.731078 14 C 5.561023 5.278494 6.531441 4.967682 5.610723 15 H 5.494799 5.181132 6.386131 5.075263 5.731219 16 H 6.531442 6.200997 7.528897 5.912915 6.550558 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077158 4.619116 4.203141 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096369 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664257 0.733299 -0.231143 2 1 0 2.240019 1.316539 -1.021557 3 1 0 3.621449 0.992584 0.170670 4 6 0 1.989248 -0.333796 0.261035 5 1 0 2.413487 -0.917037 1.051446 6 6 0 0.611606 -0.706972 -0.317274 7 1 0 0.464771 -1.763681 -0.235385 8 1 0 0.567269 -0.419454 -1.346967 9 6 0 -0.490892 0.026913 0.468545 10 1 0 -0.344057 1.083622 0.386656 11 1 0 -0.446555 -0.260605 1.498238 12 6 0 -1.868534 -0.346263 -0.109764 13 1 0 -2.018758 -1.306729 -0.556797 14 6 0 -2.890595 0.541812 -0.052489 15 1 0 -2.740371 1.502279 0.394542 16 1 0 -3.847789 0.282527 -0.454301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841489 1.4586865 1.3853682 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 212.7185226428 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722551. 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) = -231.681659123 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223814 0.400233 0.394131 0.527474 -0.039437 -0.091023 2 H 0.400233 0.462560 -0.018842 -0.054204 0.001972 -0.001889 3 H 0.394131 -0.018842 0.462772 -0.050365 -0.001320 0.002508 4 C 0.527474 -0.054204 -0.050365 5.291941 0.399552 0.283508 5 H -0.039437 0.001972 -0.001320 0.399552 0.444393 -0.030872 6 C -0.091023 -0.001889 0.002508 0.283508 -0.030872 5.457923 7 H 0.002642 0.000056 -0.000053 -0.042491 -0.001246 0.387316 8 H -0.000174 0.001504 0.000046 -0.043122 0.001566 0.392051 9 C -0.000113 0.000276 -0.000052 -0.089877 0.001058 0.232142 10 H 0.002509 0.000353 -0.000016 -0.000557 0.000080 -0.043245 11 H 0.000352 0.000004 -0.000002 0.000069 0.000381 -0.047074 12 C -0.000016 -0.000009 0.000001 0.005152 -0.000039 -0.080282 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.002087 14 C -0.000001 0.000000 0.000000 -0.000083 0.000000 0.002976 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 7 8 9 10 11 12 1 C 0.002642 -0.000174 -0.000113 0.002509 0.000352 -0.000016 2 H 0.000056 0.001504 0.000276 0.000353 0.000004 -0.000009 3 H -0.000053 0.000046 -0.000052 -0.000016 -0.000002 0.000001 4 C -0.042491 -0.043122 -0.089877 -0.000557 0.000069 0.005152 5 H -0.001246 0.001566 0.001058 0.000080 0.000381 -0.000039 6 C 0.387316 0.392051 0.232142 -0.043245 -0.047074 -0.080282 7 H 0.502607 -0.022526 -0.047204 0.003102 -0.001351 -0.000935 8 H -0.022526 0.480946 -0.045451 -0.001105 0.003128 0.000229 9 C -0.047204 -0.045451 5.460598 0.389826 0.384160 0.265628 10 H 0.003102 -0.001105 0.389826 0.478562 -0.021206 -0.044287 11 H -0.001351 0.003128 0.384160 -0.021206 0.496566 -0.046733 12 C -0.000935 0.000229 0.265628 -0.044287 -0.046733 5.296269 13 H 0.001786 0.000551 -0.032535 0.001706 0.001131 0.397852 14 C 0.000056 0.000154 -0.083557 -0.000200 -0.001319 0.538818 15 H 0.000001 0.000008 -0.001490 0.001569 0.000265 -0.054072 16 H 0.000001 -0.000003 0.002622 0.000064 -0.000060 -0.051075 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000005 -0.000083 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002087 0.002976 0.000020 -0.000072 7 H 0.001786 0.000056 0.000001 0.000001 8 H 0.000551 0.000154 0.000008 -0.000003 9 C -0.032535 -0.083557 -0.001490 0.002622 10 H 0.001706 -0.000200 0.001569 0.000064 11 H 0.001131 -0.001319 0.000265 -0.000060 12 C 0.397852 0.538818 -0.054072 -0.051075 13 H 0.447372 -0.038811 0.001982 -0.001310 14 C -0.038811 5.214032 0.400202 0.393769 15 H 0.001982 0.400202 0.462621 -0.018981 16 H -0.001310 0.393769 -0.018981 0.465504 Mulliken charges: 1 1 C -0.420391 2 H 0.207987 3 H 0.211194 4 C -0.226991 5 H 0.223911 6 C -0.461900 7 H 0.218239 8 H 0.232199 9 C -0.436031 10 H 0.232845 11 H 0.231689 12 C -0.226500 13 H 0.222369 14 C -0.426037 15 H 0.207875 16 H 0.209543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001211 4 C -0.003080 6 C -0.011462 9 C 0.028503 12 C -0.004132 14 C -0.008619 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1107 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2877 XXXZ= 38.3796 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185226428D+02 E-N=-9.635235400530D+02 KE= 2.311249774568D+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 0.010464667 0.050281264 0.018492194 2 1 -0.001732026 -0.004141321 -0.002944635 3 1 -0.001145411 -0.005716206 -0.000791545 4 6 0.004238175 -0.049013644 -0.022404091 5 1 0.000587483 0.003715509 0.002564384 6 6 -0.032409303 -0.002647933 0.006933708 7 1 0.004798339 0.009348581 -0.002467744 8 1 0.005294997 -0.004081972 -0.006160336 9 6 0.029367510 0.014236899 -0.011891711 10 1 -0.003155012 -0.007156958 0.002809469 11 1 -0.007136225 0.005375063 0.006662957 12 6 0.004831758 -0.041758929 0.043097384 13 1 -0.001776864 0.003711999 -0.002602352 14 6 -0.016941651 0.034328719 -0.038748105 15 1 0.002911614 -0.003049783 0.003093828 16 1 0.001801949 -0.003431287 0.004356595 ------------------------------------------------------------------- Cartesian Forces: Max 0.050281264 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043168888 RMS 0.008919749 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41966997D-02 EMin= 2.36824077D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276559 RMS(Int)= 0.00149454 Iteration 2 RMS(Cart)= 0.00205173 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R2 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R3 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R4 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R5 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R6 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R7 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R8 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R9 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R10 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R11 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R13 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R14 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R15 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 A1 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A2 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A3 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A4 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A5 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A6 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A7 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A8 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A9 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A10 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A11 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A12 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A13 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A14 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A15 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A16 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A17 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A18 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A19 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A20 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A21 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A22 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A23 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A24 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 D1 3.14159 -0.00061 0.00000 -0.00856 -0.00833 3.13325 D2 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D3 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D4 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D5 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D6 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D7 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D8 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D9 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D10 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D11 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D12 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D13 -3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D15 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D16 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D17 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D18 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D19 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D20 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D21 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D22 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D23 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D24 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D25 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D26 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D27 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D28 -3.14159 0.00040 0.00000 0.00921 0.00919 -3.13240 D29 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.158931 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-7.623831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023075 0.491552 -0.717881 2 1 0 -6.376111 -0.339660 -0.923922 3 1 0 -8.072147 0.366714 -0.904227 4 6 0 -6.540867 1.622150 -0.253521 5 1 0 -7.206298 2.442845 -0.062015 6 6 0 -5.069474 1.825597 0.076787 7 1 0 -4.794901 2.858928 -0.104001 8 1 0 -4.472427 1.195843 -0.569988 9 6 0 -4.767146 1.481747 1.561346 10 1 0 -5.039466 0.451434 1.742677 11 1 0 -5.374571 2.112463 2.202224 12 6 0 -3.296587 1.673334 1.917499 13 1 0 -2.773550 2.463688 1.412185 14 6 0 -2.655935 0.935592 2.796374 15 1 0 -3.151863 0.134321 3.309386 16 1 0 -1.622133 1.110594 3.024189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.072782 1.837360 0.000000 4 C 1.313928 2.079731 2.084312 0.000000 5 H 2.066706 3.028932 2.401944 1.073784 0.000000 6 C 2.495542 2.719753 3.479479 1.521674 2.228515 7 H 3.308485 3.661074 4.194262 2.144848 2.447391 8 H 2.650226 2.471245 3.709064 2.135494 3.047475 9 C 3.356274 3.476039 4.271461 2.541563 3.083581 10 H 3.160800 3.085968 4.026218 2.758548 3.452215 11 H 3.724504 4.097411 4.469294 2.762487 2.931067 12 C 4.714716 4.648579 5.698716 3.904011 4.449322 13 H 5.146354 5.127826 6.151276 4.204217 4.671505 14 C 5.623083 5.413555 6.584331 4.986574 5.581039 15 H 5.597568 5.342408 6.482108 5.137440 5.756219 16 H 6.599733 6.347529 7.588708 5.932876 6.517856 6 7 8 9 10 6 C 0.000000 7 H 1.084365 0.000000 8 H 1.082300 1.756982 0.000000 9 C 1.553560 2.161198 2.170527 0.000000 10 H 2.159725 3.044020 2.494815 1.081011 0.000000 11 H 2.166301 2.492368 3.056014 1.085124 1.755703 12 C 2.560182 2.781553 2.792524 1.525154 2.135703 13 H 2.731614 2.557517 2.902176 2.227303 3.048404 14 C 3.743452 4.084919 3.834028 2.506150 2.650642 15 H 4.121569 4.666289 4.233233 2.735020 2.473495 16 H 4.591575 4.786303 4.587979 3.488376 3.708764 11 12 13 14 15 11 H 0.000000 12 C 2.142877 0.000000 13 H 2.740955 1.074043 0.000000 14 C 3.021427 1.314199 2.065160 0.000000 15 H 3.174788 2.080109 3.027943 1.072921 0.000000 16 H 3.969907 2.084523 2.398995 1.072974 1.836987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.707760 0.695404 -0.206346 2 1 0 2.360581 1.297726 -1.024027 3 1 0 3.652141 0.948410 0.235234 4 6 0 1.996066 -0.317200 0.234712 5 1 0 2.367156 -0.910560 1.049100 6 6 0 0.627793 -0.678454 -0.324588 7 1 0 0.481432 -1.751246 -0.265060 8 1 0 0.583648 -0.385407 -1.365525 9 6 0 -0.512048 0.024743 0.462702 10 1 0 -0.367917 1.094452 0.403272 11 1 0 -0.456148 -0.269052 1.505800 12 6 0 -1.895134 -0.317649 -0.081297 13 1 0 -2.026471 -1.302650 -0.488841 14 6 0 -2.910842 0.516230 -0.071168 15 1 0 -2.805111 1.508814 0.322226 16 1 0 -3.870873 0.231070 -0.456263 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416297 1.4293757 1.3651042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360099215 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000340 0.001661 0.000782 Ang= -0.21 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=4722446. 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) = -231.689340162 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.001044864 0.000858936 -0.000637300 2 1 -0.001594548 -0.002469561 -0.001023801 3 1 0.000232617 -0.002131913 -0.001205159 4 6 0.005951055 0.000485896 0.003155606 5 1 0.000403378 0.001853620 0.001927953 6 6 -0.005676623 0.000625640 0.000998442 7 1 0.001244455 0.000092173 -0.001224110 8 1 0.002310814 -0.000178190 0.000460767 9 6 0.006890104 0.002205677 -0.002455155 10 1 -0.002641684 -0.000668606 0.001357010 11 1 -0.001302822 0.000294469 -0.000192661 12 6 -0.006277362 -0.000750553 -0.002437484 13 1 -0.000914509 0.002728648 -0.000842545 14 6 0.000507660 0.000188076 -0.001487442 15 1 0.001968952 -0.001674093 0.001962258 16 1 -0.000056623 -0.001460220 0.001643622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890104 RMS 0.002306611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116610 RMS 0.001810476 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= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616299D-03 EMin= 2.34265080D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123485 RMS(Int)= 0.00299173 Iteration 2 RMS(Cart)= 0.00417538 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R2 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R3 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R4 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R5 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R6 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R7 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R8 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R9 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R10 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R11 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R12 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R13 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R14 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R15 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 A1 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A2 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A3 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A4 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A5 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A6 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A7 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A8 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A9 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A10 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A11 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A12 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A13 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A14 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A15 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A16 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A17 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A18 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A19 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A20 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A21 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A22 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A23 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A24 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 D1 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D2 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D3 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D4 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D5 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D6 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D7 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D8 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D9 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D10 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D11 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D12 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D13 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D14 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D15 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D16 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D17 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D18 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D19 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D20 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D21 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D22 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D23 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D24 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D25 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D26 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D27 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D28 -3.13240 0.00004 0.00056 -0.00198 -0.00148 -3.13388 D29 0.00678 0.00015 0.00042 0.00209 0.00245 0.00924 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.241882 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.043347 0.506077 -0.768224 2 1 0 -6.435589 -0.334528 -1.051435 3 1 0 -8.095637 0.417684 -0.960549 4 6 0 -6.522619 1.587147 -0.229140 5 1 0 -7.158882 2.415866 0.029558 6 6 0 -5.054426 1.757455 0.090309 7 1 0 -4.736850 2.765828 -0.160429 8 1 0 -4.461066 1.067844 -0.500973 9 6 0 -4.778498 1.511204 1.594687 10 1 0 -5.085531 0.502368 1.846801 11 1 0 -5.390554 2.195046 2.178347 12 6 0 -3.320747 1.713424 1.951071 13 1 0 -2.846713 2.570849 1.503100 14 6 0 -2.632921 0.939295 2.761347 15 1 0 -3.067143 0.070780 3.222762 16 1 0 -1.606027 1.140800 2.999879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075265 0.000000 3 H 1.073367 1.824786 0.000000 4 C 1.315477 2.092027 2.092125 0.000000 5 H 2.072944 3.042427 2.418791 1.076350 0.000000 6 C 2.501766 2.754557 3.485434 1.512166 2.205885 7 H 3.285698 3.645793 4.175574 2.140790 2.454548 8 H 2.656159 2.483626 3.720756 2.143262 3.062162 9 C 3.423911 3.626932 4.327635 2.524692 2.989025 10 H 3.266712 3.304969 4.116931 2.747999 3.355984 11 H 3.777117 4.233477 4.508786 2.728939 2.791601 12 C 4.765501 4.786584 5.740736 3.875726 4.349358 13 H 5.199416 5.277016 6.185215 4.180983 4.559621 14 C 5.665457 5.533553 6.630675 4.948988 5.488830 15 H 5.650455 5.457056 6.550281 5.114227 5.695463 16 H 6.645744 6.474134 7.636945 5.899040 6.425169 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.085013 1.753618 0.000000 9 C 1.549170 2.157834 2.165437 0.000000 10 H 2.159045 3.045291 2.494346 1.084242 0.000000 11 H 2.159714 2.494592 3.051767 1.087617 1.751605 12 C 2.543623 2.751606 2.780219 1.514246 2.142893 13 H 2.744373 2.525463 2.980179 2.205228 3.067418 14 C 3.696960 4.037265 3.741840 2.508321 2.653789 15 H 4.075098 4.636506 4.099190 2.766620 2.480610 16 H 4.553824 4.736065 4.518023 3.489461 3.720771 11 12 13 14 15 11 H 0.000000 12 C 2.137221 0.000000 13 H 2.658630 1.077295 0.000000 14 C 3.085666 1.314887 2.071439 0.000000 15 H 3.316858 2.092795 3.042396 1.075068 0.000000 16 H 4.013601 2.090015 2.413439 1.073319 1.824686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762527 0.657539 -0.164501 2 1 0 2.503515 1.319913 -0.970955 3 1 0 3.711605 0.830499 0.306086 4 6 0 1.965642 -0.318431 0.213569 5 1 0 2.262772 -0.971660 1.015776 6 6 0 0.607480 -0.592576 -0.392142 7 1 0 0.461632 -1.663713 -0.501379 8 1 0 0.542357 -0.148115 -1.379799 9 6 0 -0.525775 -0.027083 0.499979 10 1 0 -0.389025 1.043486 0.603727 11 1 0 -0.440977 -0.465449 1.491722 12 6 0 -1.900189 -0.321653 -0.063185 13 1 0 -2.039261 -1.315302 -0.455468 14 6 0 -2.900919 0.531053 -0.082129 15 1 0 -2.800826 1.533533 0.293086 16 1 0 -3.864392 0.263718 -0.472340 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736404 1.4172055 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136096731 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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.036954 0.001222 0.003588 Ang= -4.26 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=4722534. 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) = -231.691186204 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000243024 -0.000515018 -0.001525804 2 1 -0.000175744 0.000154843 0.000320167 3 1 -0.000055655 -0.000041124 0.000279615 4 6 0.001554647 0.001216093 -0.000364668 5 1 -0.000257128 -0.000455687 0.001196337 6 6 0.000144792 -0.000614052 -0.000995839 7 1 -0.000221952 -0.000452864 -0.000706162 8 1 -0.000324193 0.000074344 0.000833219 9 6 0.001104370 -0.000771484 0.000841185 10 1 -0.000229772 0.000706922 0.000617544 11 1 0.000259742 0.000246101 -0.000397184 12 6 -0.002597489 0.001551618 -0.000928680 13 1 -0.000262628 0.000462810 0.000884748 14 6 0.001081418 -0.001707832 0.000250835 15 1 0.000044726 0.000339586 -0.000069723 16 1 0.000177890 -0.000194258 -0.000235589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597489 RMS 0.000800979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568490 RMS 0.000469210 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22187548D-03 EMin= 1.39883159D-03 Quartic linear search produced a step of 0.77855. Iteration 1 RMS(Cart)= 0.11164403 RMS(Int)= 0.02917011 Iteration 2 RMS(Cart)= 0.04356158 RMS(Int)= 0.00087278 Iteration 3 RMS(Cart)= 0.00124362 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R2 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R3 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R4 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R5 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R6 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R7 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R8 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R9 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R10 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R11 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R12 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R13 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R14 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R15 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 A1 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A2 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A3 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A4 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A5 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A6 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A7 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A8 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A9 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A10 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A11 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A12 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A13 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A14 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A15 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A16 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A17 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A18 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A19 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A20 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A21 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A22 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A23 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A24 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 D1 3.12645 0.00038 -0.00530 0.03299 0.02768 -3.12905 D2 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D3 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D4 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D5 2.43795 -0.00047 -0.11570 -0.09026 -0.20595 2.23200 D6 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D7 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D8 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -0.95932 D9 -2.79101 -0.00065 -0.10379 -0.12982 -0.23362 -3.02463 D10 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13791 D11 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D12 -0.99942 0.00010 0.02155 0.00622 0.02777 -0.97166 D13 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D14 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D15 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D16 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D17 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D18 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D19 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D20 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D21 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D22 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D23 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D24 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D25 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D26 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D27 -3.11518 -0.00043 0.01258 -0.03869 -0.02611 -3.14129 D28 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D29 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.408784 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.044214 0.519560 -0.838288 2 1 0 -6.462590 -0.311900 -1.194507 3 1 0 -8.101062 0.459673 -1.017853 4 6 0 -6.496465 1.540839 -0.213912 5 1 0 -7.116934 2.348760 0.137438 6 6 0 -5.033664 1.662346 0.122668 7 1 0 -4.654313 2.614109 -0.240273 8 1 0 -4.462022 0.878158 -0.362227 9 6 0 -4.807092 1.586667 1.654194 10 1 0 -5.161319 0.627357 2.015925 11 1 0 -5.410634 2.353690 2.135998 12 6 0 -3.360685 1.790525 2.019825 13 1 0 -2.934613 2.726295 1.694867 14 6 0 -2.614055 0.927592 2.676377 15 1 0 -2.991554 -0.023543 3.006443 16 1 0 -1.585335 1.127012 2.910437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075409 0.000000 3 H 1.073665 1.819649 0.000000 4 C 1.316391 2.096510 2.095225 0.000000 5 H 2.074441 3.046532 2.423191 1.077574 0.000000 6 C 2.504338 2.770275 3.486566 1.505934 2.193490 7 H 3.233634 3.569588 4.138394 2.132166 2.505510 8 H 2.650083 2.472084 3.721234 2.144785 3.075857 9 C 3.515096 3.802673 4.388643 2.519107 2.866479 10 H 3.421030 3.589203 4.227767 2.754857 3.211911 11 H 3.857329 4.393659 4.557683 2.713270 2.627874 12 C 4.832447 4.936996 5.785311 3.858113 4.238444 13 H 5.308048 5.479574 6.260081 4.211358 4.478830 14 C 5.669715 5.597437 6.631254 4.878827 5.361142 15 H 5.612573 5.457034 6.521927 5.010228 5.556777 16 H 6.649909 6.535185 7.637506 5.835410 6.307201 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084827 1.750821 0.000000 9 C 1.550043 2.160552 2.164951 0.000000 10 H 2.161462 3.048716 2.491491 1.084713 0.000000 11 H 2.161842 2.507290 3.052571 1.088449 1.748371 12 C 2.532684 2.731265 2.778404 1.505768 2.143655 13 H 2.830161 2.591277 3.159149 2.192392 3.076823 14 C 3.593856 3.938761 3.556760 2.507718 2.648564 15 H 3.915175 4.501460 3.784611 2.778045 2.472383 16 H 4.466454 4.642958 4.364354 3.488431 3.719875 11 12 13 14 15 11 H 0.000000 12 C 2.129070 0.000000 13 H 2.542462 1.078333 0.000000 14 C 3.185376 1.316499 2.073995 0.000000 15 H 3.501551 2.097741 3.047144 1.075224 0.000000 16 H 4.091138 2.094113 2.419891 1.073693 1.819463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816782 0.619739 -0.044125 2 1 0 2.637146 1.452115 -0.700924 3 1 0 3.759023 0.627383 0.470541 4 6 0 1.933975 -0.342008 0.124923 5 1 0 2.148585 -1.152719 0.801573 6 6 0 0.572753 -0.386127 -0.517702 7 1 0 0.437433 -1.341113 -1.018879 8 1 0 0.477440 0.391408 -1.268171 9 6 0 -0.547474 -0.214919 0.539848 10 1 0 -0.430568 0.748523 1.024321 11 1 0 -0.424144 -0.976771 1.307372 12 6 0 -1.919301 -0.340197 -0.068207 13 1 0 -2.113636 -1.275223 -0.568968 14 6 0 -2.852833 0.587471 -0.034729 15 1 0 -2.698657 1.540042 0.439555 16 1 0 -3.816033 0.442598 -0.486475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266581 1.4145442 1.3726438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679398974 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992517 -0.121985 0.000472 0.005454 Ang= -14.03 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=4722461. 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) = -231.692404598 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000227829 -0.001139693 -0.000365333 2 1 0.000675403 0.000914156 0.000453913 3 1 0.000083920 0.001285657 -0.000221051 4 6 -0.002077755 -0.001542895 0.001440644 5 1 -0.000155174 -0.000231733 -0.000853311 6 6 0.002530661 0.000701265 -0.001906461 7 1 0.000156200 0.000108600 0.000102796 8 1 -0.000935145 0.000027835 0.000531871 9 6 -0.002799907 -0.001095742 0.002092993 10 1 0.000946756 0.000234119 -0.000194134 11 1 0.000401227 0.000014108 -0.000873954 12 6 0.002105095 0.000770791 -0.000198778 13 1 0.000060849 -0.000501536 0.001087724 14 6 0.000553201 -0.001247626 -0.000524122 15 1 -0.001163092 0.000931110 -0.000031298 16 1 -0.000154412 0.000771584 -0.000541500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799907 RMS 0.001051922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608689 RMS 0.000638386 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98502078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10395 -0.10395 Iteration 1 RMS(Cart)= 0.06085819 RMS(Int)= 0.00133821 Iteration 2 RMS(Cart)= 0.00199244 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R2 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R3 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R4 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R5 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R6 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R7 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R8 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R9 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R10 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R11 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R12 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R13 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R14 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R15 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 A1 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A2 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A3 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A4 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A5 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A6 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A7 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A8 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A9 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A10 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A11 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A12 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A13 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A14 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A15 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A16 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A17 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A18 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A19 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A20 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A21 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A22 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A23 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A24 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 D1 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11921 D2 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D3 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D4 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D5 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D6 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D7 -1.95394 -0.00033 -0.02154 -0.06642 -0.08800 -2.04194 D8 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D9 -3.02463 0.00021 -0.02429 -0.00964 -0.03388 -3.05851 D10 1.13791 0.00040 -0.02469 -0.00199 -0.02665 1.11127 D11 1.06116 0.00009 0.00222 0.00275 0.00497 1.06613 D12 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D13 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D14 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D15 1.13397 -0.00006 0.00233 0.00166 0.00398 1.13796 D16 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D17 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D18 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D19 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D20 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D21 -2.11468 0.00016 0.03140 0.09338 0.12476 -1.98992 D22 -3.13991 -0.00005 0.02946 0.08835 0.11781 -3.02210 D23 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D24 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D25 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D26 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D27 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13685 D28 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 D29 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.190333 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.039533 0.513432 -0.856394 2 1 0 -6.452619 -0.310433 -1.219507 3 1 0 -8.088163 0.483908 -1.084409 4 6 0 -6.499302 1.512195 -0.191984 5 1 0 -7.118004 2.330137 0.137690 6 6 0 -5.035614 1.629458 0.151659 7 1 0 -4.634932 2.555016 -0.254495 8 1 0 -4.477833 0.810651 -0.287565 9 6 0 -4.818713 1.621809 1.687971 10 1 0 -5.183190 0.683904 2.091124 11 1 0 -5.411921 2.419981 2.128558 12 6 0 -3.367438 1.818772 2.043462 13 1 0 -2.953852 2.778612 1.781648 14 6 0 -2.603831 0.918042 2.623078 15 1 0 -2.979223 -0.048455 2.905723 16 1 0 -1.572381 1.110110 2.850555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074743 0.000000 3 H 1.073540 1.823249 0.000000 4 C 1.315606 2.092835 2.092434 0.000000 5 H 2.072384 3.042586 2.417291 1.077268 0.000000 6 C 2.505470 2.766077 3.486862 1.508053 2.197156 7 H 3.211301 3.527893 4.111332 2.137114 2.523891 8 H 2.640874 2.454613 3.711631 2.141876 3.075740 9 C 3.554481 3.854431 4.435112 2.524010 2.862139 10 H 3.487540 3.682450 4.308466 2.762390 3.204605 11 H 3.897947 4.443845 4.608016 2.718711 2.623423 12 C 4.857712 4.969792 5.818135 3.860024 4.237949 13 H 5.364987 5.548918 6.311980 4.250793 4.499320 14 C 5.652069 5.575642 6.634142 4.842756 5.343119 15 H 5.563754 5.399133 6.504294 4.941900 5.518081 16 H 6.632288 6.511534 7.637505 5.804590 6.293015 6 7 8 9 10 6 C 0.000000 7 H 1.087273 0.000000 8 H 1.083735 1.751736 0.000000 9 C 1.551567 2.162828 2.162618 0.000000 10 H 2.162724 3.050176 2.484301 1.083993 0.000000 11 H 2.162098 2.510158 3.049609 1.087700 1.751480 12 C 2.529342 2.725657 2.771818 1.507106 2.141764 13 H 2.882906 2.649887 3.236823 2.196514 3.074658 14 C 3.539434 3.884003 3.463417 2.505078 2.644029 15 H 3.824788 4.416606 3.630562 2.767024 2.461177 16 H 4.421283 4.594378 4.287088 3.485987 3.714341 11 12 13 14 15 11 H 0.000000 12 C 2.132746 0.000000 13 H 2.508199 1.077447 0.000000 14 C 3.222691 1.315433 2.071772 0.000000 15 H 3.551785 2.093022 3.042449 1.074674 0.000000 16 H 4.120571 2.091848 2.415558 1.073557 1.823327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830555 0.607538 0.015115 2 1 0 2.654807 1.519592 -0.525572 3 1 0 3.795215 0.509184 0.475817 4 6 0 1.924270 -0.343387 0.087275 5 1 0 2.145989 -1.252085 0.621705 6 6 0 0.556571 -0.282685 -0.545131 7 1 0 0.425273 -1.124756 -1.220291 8 1 0 0.450226 0.624398 -1.128545 9 6 0 -0.560367 -0.325130 0.530977 10 1 0 -0.454690 0.534125 1.183322 11 1 0 -0.425586 -1.216564 1.139477 12 6 0 -1.931479 -0.345573 -0.094324 13 1 0 -2.164419 -1.227268 -0.668121 14 6 0 -2.821500 0.617662 0.007686 15 1 0 -2.630854 1.509951 0.575487 16 1 0 -3.784261 0.552873 -0.462866 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202672 1.4192853 1.3757241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088655105 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997681 -0.068019 -0.000380 0.002236 Ang= -7.80 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=4722433. 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) = -231.692532100 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000043169 -0.000444775 -0.001372671 2 1 0.000093814 -0.000142293 0.000673071 3 1 -0.000079626 -0.000094031 0.000836428 4 6 0.000127867 0.002266794 -0.002343937 5 1 -0.000232524 -0.000626773 0.000785639 6 6 0.000439629 -0.000832674 0.000812812 7 1 -0.000618907 -0.000062639 0.000054234 8 1 -0.000122633 -0.000054303 0.000023091 9 6 -0.000932685 -0.000186241 0.000842390 10 1 0.000318346 -0.000002187 -0.000211528 11 1 0.000294477 -0.000308519 -0.000278764 12 6 0.000436342 0.001552730 0.000105306 13 1 0.000132769 -0.000362802 -0.000264735 14 6 0.000442185 -0.000777519 0.001090593 15 1 -0.000240454 0.000010368 -0.000292048 16 1 -0.000015431 0.000064863 -0.000459881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343937 RMS 0.000709309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292061 RMS 0.000396080 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41730479D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32739 -0.01469 Iteration 1 RMS(Cart)= 0.01362607 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013519 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R2 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R3 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R4 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R5 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R6 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R7 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R8 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R9 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R10 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R11 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R12 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R13 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R14 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R15 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 A1 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A2 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A3 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A4 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A5 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A6 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A7 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A8 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A9 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A10 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A11 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A12 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A13 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A14 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A15 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A16 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A17 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A18 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A19 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A20 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A21 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A22 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A23 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A24 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 D1 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13649 D2 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D3 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D4 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D5 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16415 D6 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D7 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D8 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D9 -3.05851 -0.00022 0.00716 -0.01063 -0.00348 -3.06199 D10 1.11127 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D11 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D12 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D13 -3.08402 0.00005 0.00157 -0.00414 -0.00257 -3.08659 D14 -3.10452 0.00001 -0.00348 0.00323 -0.00025 -3.10477 D15 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13464 D16 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D17 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D18 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D19 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D20 1.14255 -0.00020 -0.03473 0.00629 -0.02844 1.11411 D21 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D22 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D23 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D24 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D25 2.19157 0.00015 -0.03526 0.01798 -0.01729 2.17429 D26 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D27 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D28 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D29 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.035122 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.034211 0.512381 -0.855689 2 1 0 -6.443024 -0.314800 -1.203722 3 1 0 -8.085211 0.469333 -1.069490 4 6 0 -6.498754 1.521866 -0.202394 5 1 0 -7.124569 2.330978 0.134906 6 6 0 -5.035805 1.641411 0.149051 7 1 0 -4.639714 2.572676 -0.247504 8 1 0 -4.474249 0.828977 -0.296786 9 6 0 -4.819660 1.620321 1.685780 10 1 0 -5.179641 0.677088 2.079674 11 1 0 -5.414406 2.412959 2.132426 12 6 0 -3.366183 1.816491 2.040793 13 1 0 -2.944423 2.767900 1.763062 14 6 0 -2.608958 0.915123 2.629236 15 1 0 -2.993585 -0.045019 2.920944 16 1 0 -1.574158 1.099456 2.846826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 H 1.073389 1.824736 0.000000 4 C 1.316270 2.092631 2.092014 0.000000 5 H 2.072857 3.042461 2.416428 1.077069 0.000000 6 C 2.505562 2.763516 3.486759 1.509313 2.199691 7 H 3.216881 3.536071 4.119607 2.135947 2.525700 8 H 2.639320 2.450884 3.710183 2.141874 3.076778 9 C 3.548356 3.837867 4.424941 2.528686 2.867551 10 H 3.476049 3.655225 4.289841 2.767949 3.209396 11 H 3.894200 4.430418 4.600342 2.724196 2.630867 12 C 4.852292 4.953406 5.810156 3.864155 4.245300 13 H 5.354586 5.526758 6.303528 4.248399 4.507262 14 C 5.647103 5.559167 6.623341 4.849410 5.349492 15 H 5.558805 5.383706 6.489436 4.949402 5.520181 16 H 6.623100 6.489446 7.624197 5.807565 6.299064 6 7 8 9 10 6 C 0.000000 7 H 1.086922 0.000000 8 H 1.083589 1.752226 0.000000 9 C 1.551998 2.162625 2.162430 0.000000 10 H 2.162848 3.049678 2.483588 1.083710 0.000000 11 H 2.161574 2.507932 3.048601 1.086964 1.752469 12 C 2.529225 2.725803 2.768985 1.509011 2.142050 13 H 2.871913 2.637138 3.216018 2.199870 3.077002 14 C 3.545193 3.891925 3.471072 2.504919 2.639525 15 H 3.833810 4.427317 3.648291 2.762886 2.451125 16 H 4.422069 4.598139 4.285555 3.486060 3.710313 11 12 13 14 15 11 H 0.000000 12 C 2.135273 0.000000 13 H 2.522545 1.077124 0.000000 14 C 3.218831 1.316100 2.072578 0.000000 15 H 3.538897 2.092538 3.042306 1.074665 0.000000 16 H 4.121063 2.091693 2.415756 1.073375 1.824853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824560 0.615020 0.002769 2 1 0 2.635645 1.517496 -0.549233 3 1 0 3.782907 0.541308 0.480577 4 6 0 1.929422 -0.346175 0.088799 5 1 0 2.153382 -1.234428 0.655302 6 6 0 0.557921 -0.304591 -0.539916 7 1 0 0.425848 -1.168598 -1.186017 8 1 0 0.451557 0.583112 -1.152155 9 6 0 -0.558825 -0.310858 0.537830 10 1 0 -0.452536 0.569371 1.160989 11 1 0 -0.425544 -1.182849 1.172935 12 6 0 -1.930598 -0.346557 -0.089927 13 1 0 -2.157595 -1.231606 -0.660328 14 6 0 -2.822542 0.617012 0.000002 15 1 0 -2.632636 1.514621 0.559589 16 1 0 -3.780659 0.548468 -0.479005 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418576 1.4204303 1.3763383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647503456 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011185 -0.000023 -0.000446 Ang= 1.28 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=4722433. 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) = -231.692600203 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000125747 -0.000070023 0.000369421 2 1 0.000040339 0.000146285 -0.000151561 3 1 0.000004945 0.000045606 -0.000004869 4 6 0.000099268 -0.000038427 -0.000045212 5 1 0.000037000 0.000063176 -0.000127855 6 6 -0.000029761 -0.000233217 -0.000190886 7 1 -0.000100327 0.000016943 0.000020493 8 1 -0.000020482 -0.000019423 -0.000106563 9 6 -0.000167520 0.000189371 0.000338316 10 1 0.000086201 0.000041687 0.000009649 11 1 0.000045710 -0.000046062 0.000089592 12 6 0.000000297 -0.000042954 -0.000249882 13 1 -0.000086208 -0.000036467 -0.000011137 14 6 -0.000043067 -0.000069114 0.000081643 15 1 0.000012238 0.000036689 -0.000077028 16 1 -0.000004380 0.000015929 0.000055878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369421 RMS 0.000116566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318768 RMS 0.000088265 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6013D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40313874D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92068 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288656 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R2 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R3 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R4 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R5 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R6 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R7 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R8 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R9 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R10 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R11 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R12 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R13 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R14 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R15 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 A1 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A2 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A3 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A4 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A5 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A6 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A7 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A8 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A9 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A10 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A11 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A12 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A13 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A14 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A15 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A16 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A17 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A18 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A19 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A20 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A21 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A22 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A23 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A24 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 D1 -3.13649 -0.00019 -0.00170 -0.00348 -0.00519 3.14151 D2 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D3 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D4 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D5 2.16415 0.00000 0.00323 0.00370 0.00692 2.17107 D6 0.09767 0.00004 0.00317 0.00414 0.00731 0.10498 D7 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D8 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D9 -3.06199 0.00007 0.00443 0.00228 0.00671 -3.05529 D10 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D11 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D12 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D13 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D14 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D15 1.13464 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D16 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D17 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D18 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D19 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D20 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D21 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D22 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D23 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D24 -0.98674 -0.00001 -0.00493 0.00314 -0.00180 -0.98853 D25 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D26 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D27 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D28 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D29 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008945 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.658587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.033027 0.510588 -0.852177 2 1 0 -6.440430 -0.315547 -1.200115 3 1 0 -8.083884 0.466457 -1.066372 4 6 0 -6.498398 1.523082 -0.203242 5 1 0 -7.124376 2.333628 0.130173 6 6 0 -5.036055 1.643275 0.148521 7 1 0 -4.641936 2.575942 -0.246489 8 1 0 -4.473773 0.832399 -0.299368 9 6 0 -4.819946 1.620528 1.685603 10 1 0 -5.178882 0.676571 2.078433 11 1 0 -5.414113 2.412269 2.134428 12 6 0 -3.366159 1.815553 2.039264 13 1 0 -2.944109 2.766684 1.761412 14 6 0 -2.610149 0.913953 2.629101 15 1 0 -2.995774 -0.045984 2.919882 16 1 0 -1.575540 1.097741 2.848060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073372 1.824927 0.000000 4 C 1.316088 2.092289 2.091702 0.000000 5 H 2.072879 3.042298 2.416341 1.077032 0.000000 6 C 2.504450 2.761896 3.485703 1.508850 2.199548 7 H 3.217120 3.536198 4.119362 2.134675 2.522519 8 H 2.637981 2.448849 3.708788 2.141353 3.076344 9 C 3.545422 3.834282 4.422504 2.528721 2.870240 10 H 3.471869 3.650298 4.286372 2.768347 3.213488 11 H 3.893209 4.428711 4.599889 2.725991 2.635948 12 C 4.848637 4.948363 5.807061 3.863326 4.247026 13 H 5.351641 5.522232 6.301166 4.247279 4.508117 14 C 5.643035 5.553883 6.619558 4.848885 5.351483 15 H 5.553162 5.377052 6.483955 4.948156 5.521810 16 H 6.619718 6.484771 7.621013 5.807400 6.301105 6 7 8 9 10 6 C 0.000000 7 H 1.086844 0.000000 8 H 1.083645 1.752432 0.000000 9 C 1.552367 2.162749 2.163584 0.000000 10 H 2.163210 3.049784 2.485035 1.083607 0.000000 11 H 2.162893 2.508348 3.050179 1.086891 1.752460 12 C 2.528467 2.725888 2.768140 1.508843 2.141209 13 H 2.870489 2.636411 3.213743 2.199588 3.076245 14 C 3.545449 3.893505 3.472129 2.504524 2.637797 15 H 3.833639 4.428346 3.649604 2.761939 2.448690 16 H 4.422701 4.600445 4.286778 3.485798 3.708610 11 12 13 14 15 11 H 0.000000 12 C 2.135238 0.000000 13 H 2.523028 1.077023 0.000000 14 C 3.217431 1.316184 2.072927 0.000000 15 H 3.536709 2.092365 3.042338 1.074587 0.000000 16 H 4.119696 2.091823 2.416434 1.073377 1.824920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821453 0.617408 0.002018 2 1 0 2.631040 1.516599 -0.554697 3 1 0 3.780076 0.547057 0.479741 4 6 0 1.929668 -0.346561 0.089031 5 1 0 2.156312 -1.233661 0.656205 6 6 0 0.558326 -0.308692 -0.539154 7 1 0 0.426872 -1.177144 -1.179263 8 1 0 0.452284 0.574967 -1.157368 9 6 0 -0.558380 -0.308983 0.539183 10 1 0 -0.452336 0.574792 1.157164 11 1 0 -0.426571 -1.177337 1.179432 12 6 0 -1.929535 -0.346455 -0.089415 13 1 0 -2.156524 -1.233667 -0.656258 14 6 0 -2.821581 0.617335 -0.001645 15 1 0 -2.630480 1.517076 0.553949 16 1 0 -3.780389 0.547007 -0.479012 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175434 1.4218647 1.3774189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947716080 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001966 0.000000 -0.000101 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602060 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025778 0.000072452 -0.000121490 2 1 -0.000017645 -0.000033801 0.000055272 3 1 -0.000010413 -0.000029266 -0.000003458 4 6 0.000005056 -0.000096491 0.000129412 5 1 0.000003085 0.000003321 -0.000006450 6 6 -0.000102948 0.000087388 -0.000124430 7 1 0.000082568 0.000027497 0.000029027 8 1 0.000015702 0.000009639 0.000063431 9 6 0.000074661 -0.000065931 -0.000039396 10 1 -0.000036218 -0.000003775 -0.000007247 11 1 0.000003014 0.000003838 -0.000035958 12 6 0.000026484 -0.000043421 0.000145081 13 1 -0.000000781 0.000002196 -0.000007252 14 6 -0.000023492 0.000069640 -0.000103991 15 1 -0.000002220 0.000013918 0.000030026 16 1 0.000008924 -0.000017205 -0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145081 RMS 0.000056709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089399 RMS 0.000029783 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1096D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21336 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65864755D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24623 0.01493 -0.00404 0.00476 Iteration 1 RMS(Cart)= 0.00094610 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R2 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R3 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R4 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R5 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R6 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R7 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R8 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R9 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R10 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R11 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R12 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R13 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R14 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R15 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 A1 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A2 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A3 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A4 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A5 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A6 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A7 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A8 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A9 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A10 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A11 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A12 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A13 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A14 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A15 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A16 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A17 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A18 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A19 2.01667 -0.00002 0.00002 -0.00017 -0.00016 2.01651 A20 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A21 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A22 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A23 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A24 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 D1 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D2 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D3 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D4 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D5 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D6 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10531 D7 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D8 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D9 -3.05529 -0.00002 -0.00057 0.00192 0.00136 -3.05393 D10 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D11 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D12 -0.97738 -0.00001 0.00012 -0.00010 0.00001 -0.97737 D13 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D14 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D15 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D16 -0.97822 0.00004 0.00067 0.00014 0.00081 -0.97741 D17 -1.06086 -0.00003 -0.00001 -0.00001 -0.00002 -1.06088 D18 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D19 1.06683 0.00000 0.00044 0.00002 0.00045 1.06728 D20 1.11355 -0.00002 -0.00082 0.00083 0.00001 1.11356 D21 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D22 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05472 D23 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10504 D24 -0.98853 0.00001 -0.00053 0.00088 0.00035 -0.98818 D25 2.17008 0.00003 -0.00018 0.00167 0.00150 2.17158 D26 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D27 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D28 -3.14058 -0.00002 -0.00038 0.00033 -0.00004 -3.14062 D29 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004002 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-3.105539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.033051 0.510602 -0.851988 2 1 0 -6.440905 -0.316664 -1.197997 3 1 0 -8.083867 0.466587 -1.066481 4 6 0 -6.498196 1.523273 -0.203488 5 1 0 -7.123882 2.334601 0.128577 6 6 0 -5.035907 1.643503 0.148491 7 1 0 -4.641228 2.576191 -0.246041 8 1 0 -4.473437 0.832595 -0.299061 9 6 0 -4.820151 1.620271 1.685618 10 1 0 -5.179284 0.676218 2.078079 11 1 0 -5.414610 2.411872 2.134285 12 6 0 -3.366575 1.815680 2.039900 13 1 0 -2.944910 2.767125 1.762514 14 6 0 -2.609995 0.913871 2.628525 15 1 0 -2.995189 -0.046368 2.918857 16 1 0 -1.575365 1.097784 2.847324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092294 2.091815 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762118 3.485878 1.508852 2.199466 7 H 3.217864 3.537466 4.120111 2.135129 2.522355 8 H 2.638377 2.449451 3.709191 2.141453 3.076322 9 C 3.545100 3.833248 4.422315 2.528629 2.870857 10 H 3.471192 3.648311 4.285884 2.768137 3.214382 11 H 3.892558 4.427448 4.599344 2.725610 2.636370 12 C 4.848638 4.947966 5.807107 3.863333 4.247328 13 H 5.351674 5.522350 6.301155 4.247137 4.507841 14 C 5.642696 5.552689 6.619396 4.848688 5.351952 15 H 5.552820 5.375360 6.483878 4.948118 5.522751 16 H 6.619368 6.483731 7.620819 5.807131 6.301377 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.083627 1.752454 0.000000 9 C 1.552369 2.162661 2.163237 0.000000 10 H 2.163217 3.049743 2.484647 1.083623 0.000000 11 H 2.162681 2.508201 3.049770 1.086884 1.752437 12 C 2.528585 2.725554 2.768093 1.508836 2.141436 13 H 2.870517 2.635952 3.213860 2.199481 3.076345 14 C 3.545135 3.892601 3.471280 2.504569 2.638317 15 H 3.833422 4.427622 3.648669 2.762073 2.449348 16 H 4.422315 4.599360 4.285894 3.485856 3.709136 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.522665 1.077029 0.000000 14 C 3.217786 1.316112 2.072846 0.000000 15 H 3.537244 2.092299 3.042269 1.074582 0.000000 16 H 4.120080 2.091827 2.416437 1.073386 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929648 -0.346640 0.088663 5 1 0 2.156881 -1.234360 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.425993 -1.177445 -1.179233 8 1 0 0.451749 0.574683 -1.157450 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.451757 0.575276 1.157101 11 1 0 -0.426005 -1.176824 1.179828 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156617 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780116 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966379991 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\react_antilow.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000024 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602357 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000016592 -0.000016389 0.000018902 2 1 0.000003188 -0.000000245 -0.000007354 3 1 0.000002830 0.000001348 -0.000006577 4 6 0.000011434 0.000024530 -0.000007534 5 1 -0.000004226 -0.000006103 0.000006524 6 6 -0.000011557 0.000001844 -0.000045127 7 1 0.000005849 -0.000005245 0.000006713 8 1 0.000004748 0.000003018 0.000011622 9 6 0.000004296 -0.000000028 0.000044395 10 1 -0.000005578 0.000001028 -0.000006531 11 1 -0.000008042 0.000000478 -0.000009038 12 6 0.000013128 -0.000017997 -0.000023495 13 1 -0.000003434 0.000009894 0.000012475 14 6 0.000007123 0.000008349 -0.000001407 15 1 -0.000002561 -0.000002103 0.000007214 16 1 -0.000000606 -0.000002380 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045127 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023246 RMS 0.000005993 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.11D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01918 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04587 0.05241 0.05388 0.08923 0.09055 Eigenvalues --- 0.12537 0.12693 0.14870 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20446 0.21314 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28992 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54369 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83681418D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86363 0.09395 0.03956 0.00347 -0.00060 Iteration 1 RMS(Cart)= 0.00026355 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R6 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R7 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R8 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R9 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R10 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R11 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R12 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R13 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A3 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A4 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A5 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A6 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A7 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A8 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A9 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A10 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A11 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A12 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A13 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A14 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A15 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A16 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A17 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A18 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A19 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A20 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A21 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A22 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A23 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D2 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D3 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D4 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D5 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D6 0.10531 0.00000 -0.00049 0.00056 0.00008 0.10538 D7 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D8 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D9 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D10 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D11 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D12 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D13 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D14 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D15 1.13292 0.00001 0.00003 0.00019 0.00022 1.13314 D16 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D17 -1.06088 0.00000 0.00002 0.00006 0.00008 -1.06080 D18 -3.10557 0.00000 0.00004 0.00010 0.00014 -3.10543 D19 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D20 1.11356 0.00000 0.00018 0.00057 0.00074 1.11430 D21 -2.00987 0.00000 0.00010 0.00026 0.00035 -2.00951 D22 -3.05472 0.00000 0.00019 0.00053 0.00072 -3.05401 D23 0.10504 -0.00001 0.00011 0.00022 0.00033 0.10536 D24 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D25 2.17158 0.00000 0.00010 0.00033 0.00043 2.17201 D26 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D27 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D28 -3.14062 -0.00001 -0.00007 -0.00038 -0.00044 -3.14107 D29 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.946096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8081 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8612 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6998 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7579 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5348 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6103 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3082 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3762 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6831 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7718 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0029 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0016 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7738 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3741 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6825 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3082 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6124 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5377 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7558 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6984 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8615 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9602 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0103 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1933 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1432 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4373 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0336 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1446 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5736 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.9773 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8446 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.153 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.999 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.912 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9366 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9114 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -56.0016 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.7842 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9362 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1508 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8021 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.157 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0228 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6186 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4223 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0257 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1393 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9446 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.033051 0.510602 -0.851988 2 1 0 -6.440905 -0.316664 -1.197997 3 1 0 -8.083867 0.466587 -1.066481 4 6 0 -6.498196 1.523273 -0.203488 5 1 0 -7.123882 2.334601 0.128577 6 6 0 -5.035907 1.643503 0.148491 7 1 0 -4.641228 2.576191 -0.246041 8 1 0 -4.473437 0.832595 -0.299061 9 6 0 -4.820151 1.620271 1.685618 10 1 0 -5.179284 0.676218 2.078079 11 1 0 -5.414610 2.411872 2.134285 12 6 0 -3.366575 1.815680 2.039900 13 1 0 -2.944910 2.767125 1.762514 14 6 0 -2.609995 0.913871 2.628525 15 1 0 -2.995189 -0.046368 2.918857 16 1 0 -1.575365 1.097784 2.847324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092294 2.091815 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762118 3.485878 1.508852 2.199466 7 H 3.217864 3.537466 4.120111 2.135129 2.522355 8 H 2.638377 2.449451 3.709191 2.141453 3.076322 9 C 3.545100 3.833248 4.422315 2.528629 2.870857 10 H 3.471192 3.648311 4.285884 2.768137 3.214382 11 H 3.892558 4.427448 4.599344 2.725610 2.636370 12 C 4.848638 4.947966 5.807107 3.863333 4.247328 13 H 5.351674 5.522350 6.301155 4.247137 4.507841 14 C 5.642696 5.552689 6.619396 4.848688 5.351952 15 H 5.552820 5.375360 6.483878 4.948118 5.522751 16 H 6.619368 6.483731 7.620819 5.807131 6.301377 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.083627 1.752454 0.000000 9 C 1.552369 2.162661 2.163237 0.000000 10 H 2.163217 3.049743 2.484647 1.083623 0.000000 11 H 2.162681 2.508201 3.049770 1.086884 1.752437 12 C 2.528585 2.725554 2.768093 1.508836 2.141436 13 H 2.870517 2.635952 3.213860 2.199481 3.076345 14 C 3.545135 3.892601 3.471280 2.504569 2.638317 15 H 3.833422 4.427622 3.648669 2.762073 2.449348 16 H 4.422315 4.599360 4.285894 3.485856 3.709136 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.522665 1.077029 0.000000 14 C 3.217786 1.316112 2.072846 0.000000 15 H 3.537244 2.092299 3.042269 1.074582 0.000000 16 H 4.120080 2.091827 2.416437 1.073386 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929648 -0.346640 0.088663 5 1 0 2.156881 -1.234360 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.425993 -1.177445 -1.179233 8 1 0 0.451749 0.574683 -1.157450 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.451757 0.575276 1.157101 11 1 0 -0.426005 -1.176824 1.179828 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156617 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780116 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194355 0.399771 0.396082 0.545297 -0.040747 -0.079764 2 H 0.399771 0.468198 -0.021613 -0.054733 0.002314 -0.001870 3 H 0.396082 -0.021613 0.466463 -0.051328 -0.002133 0.002631 4 C 0.545297 -0.054733 -0.051328 5.269472 0.397885 0.272577 5 H -0.040747 0.002314 -0.002133 0.397885 0.460075 -0.040299 6 C -0.079764 -0.001870 0.002631 0.272577 -0.040299 5.464885 7 H 0.000965 0.000058 -0.000062 -0.048115 -0.000488 0.385500 8 H 0.001737 0.002200 0.000057 -0.047384 0.002134 0.389220 9 C 0.000820 0.000055 -0.000068 -0.081844 -0.000068 0.233666 10 H 0.000842 0.000054 -0.000009 0.000412 0.000191 -0.042661 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050088 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081852 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000821 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000965 0.001737 0.000820 0.000842 0.000192 -0.000035 2 H 0.000058 0.002200 0.000055 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048115 -0.047384 -0.081844 0.000412 0.000340 0.004569 5 H -0.000488 0.002134 -0.000068 0.000191 0.001576 -0.000063 6 C 0.385500 0.389220 0.233666 -0.042661 -0.050088 -0.081852 7 H 0.512187 -0.022515 -0.050093 0.003074 -0.000966 0.000339 8 H -0.022515 0.488035 -0.042660 -0.001120 0.003074 0.000412 9 C -0.050093 -0.042660 5.464882 0.389219 0.385499 0.272571 10 H 0.003074 -0.001120 0.389219 0.488039 -0.022515 -0.047385 11 H -0.000966 0.003074 0.385499 -0.022515 0.512176 -0.048116 12 C 0.000339 0.000412 0.272571 -0.047385 -0.048116 5.269491 13 H 0.001578 0.000191 -0.040296 0.002134 -0.000487 0.397885 14 C 0.000192 0.000842 -0.079769 0.001736 0.000964 0.545299 15 H 0.000004 0.000054 -0.001870 0.002200 0.000058 -0.054733 16 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051327 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000821 0.000055 -0.000068 7 H 0.001578 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040296 -0.079769 -0.001870 0.002631 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000487 0.000964 0.000058 -0.000062 12 C 0.397885 0.545299 -0.054733 -0.051327 13 H 0.460073 -0.040748 0.002314 -0.002133 14 C -0.040748 5.194358 0.399770 0.396082 15 H 0.002314 0.399770 0.468199 -0.021613 16 H -0.002133 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.419514 2 H 0.205566 3 H 0.209979 4 C -0.207048 5 H 0.219622 6 C -0.452684 7 H 0.218343 8 H 0.225731 9 C -0.452675 10 H 0.225731 11 H 0.218353 12 C -0.207053 13 H 0.219620 14 C -0.419511 15 H 0.205564 16 H 0.209977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C 0.012574 6 C -0.008610 9 C -0.008591 12 C 0.012567 14 C -0.003970 Electronic spatial extent (au): = 894.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6936 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0008 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3356 YYYY= -120.6431 ZZZZ= -94.9166 XXXY= -0.0005 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2567 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9412 ZZXY= 0.0012 N-N= 2.132966379991D+02 E-N=-9.647740119299D+02 KE= 2.312830150473D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H10|DL2613|26-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_an tilow||0,1|C,-7.0330513393,0.5106022072,-0.8519875488|H,-6.440904682,- 0.3166637046,-1.1979968485|H,-8.0838668026,0.4665874194,-1.0664808633| C,-6.4981960177,1.5232728336,-0.2034882919|H,-7.1238820056,2.334600878 6,0.1285773092|C,-5.0359072098,1.6435025958,0.1484906902|H,-4.64122804 12,2.5761911984,-0.2460406097|H,-4.4734367557,0.8325948183,-0.29906145 5|C,-4.8201509552,1.620270554,1.6856176742|H,-5.1792836994,0.676217548 7,2.0780787966|H,-5.4146101404,2.4118723248,2.1342850659|C,-3.36657457 48,1.8156797879,2.0398997088|H,-2.9449100717,2.7671246507,1.7625140836 |C,-2.6099945724,0.9138709498,2.6285247051|H,-2.9951891064,-0.04636835 67,2.9188565517|H,-1.5753645056,1.0977840341,2.8473242719||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=5.507e-009|RMSF=1.297e-00 5|Dipole=-0.0091468,0.0789416,0.002397|Quadrupole=0.7948227,1.3832605, -2.1780832,-0.0760039,0.2014434,0.1346544|PG=C01 [X(C6H10)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 15:09:54 2015.