Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5720. 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 21-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.40414 2.80704 2.19584 C -4.73007 1.79424 1.08247 H -3.89441 1.14178 0.93802 H -3.54684 3.38236 1.91486 H -5.23981 3.4595 2.34029 H -4.93489 2.31831 0.17236 C -5.96394 0.96622 1.48687 H -6.62131 0.58329 0.73445 C -4.10935 2.05277 3.50572 H -3.43219 2.46904 4.22201 C -4.70759 0.8618 3.75119 H -5.38475 0.44553 3.0349 H -4.50277 0.33773 4.6613 C -6.21716 0.72254 2.79571 H -7.07446 0.14723 3.07669 H -5.55979 1.10546 3.54813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(5,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -30.0 estimate D2E/DX2 ! ! D12 D(4,1,9,10) 30.0 estimate D2E/DX2 ! ! D13 D(4,1,9,11) -150.0 estimate D2E/DX2 ! ! D14 D(5,1,9,10) -90.0 estimate D2E/DX2 ! ! D15 D(5,1,9,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,14) -30.0 estimate D2E/DX2 ! ! D18 D(3,2,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(3,2,7,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,14) -150.0 estimate D2E/DX2 ! ! D22 D(2,7,14,15) 180.0 estimate D2E/DX2 ! ! D23 D(2,7,14,16) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -179.9999 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -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 -4.404142 2.807044 2.195841 2 6 0 -4.730070 1.794239 1.082469 3 1 0 -3.894406 1.141782 0.938024 4 1 0 -3.546842 3.382358 1.914863 5 1 0 -5.239807 3.459501 2.340286 6 1 0 -4.934891 2.318309 0.172360 7 6 0 -5.963942 0.966215 1.486867 8 1 0 -6.621311 0.583294 0.734447 9 6 0 -4.109354 2.052775 3.505718 10 1 0 -3.432195 2.469041 4.222013 11 6 0 -4.707591 0.861799 3.751193 12 1 0 -5.384750 0.445533 3.034898 13 1 0 -4.502769 0.337729 4.661302 14 6 0 -6.217163 0.722541 2.795710 15 1 0 -7.074464 0.147227 3.076688 16 1 0 -5.559795 1.105464 3.548131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.148263 1.070000 0.000000 4 H 1.070000 2.148263 2.468846 0.000000 5 H 1.070000 2.148263 3.024610 1.747303 0.000000 6 H 2.148263 1.070000 1.747303 2.468846 2.468846 7 C 2.514809 1.540000 2.148263 3.444314 2.732978 8 H 3.463607 2.272510 2.790944 4.322095 3.572092 9 C 1.540000 2.514809 2.732978 2.148263 2.148263 10 H 2.272510 3.463607 3.572092 2.483995 2.790944 11 C 2.509019 2.827019 2.941697 3.327561 3.003658 12 H 2.691159 2.461624 2.665102 3.641061 3.096368 13 H 3.490808 3.870547 3.857383 4.210284 3.959267 14 C 2.827019 2.509019 3.003658 3.870547 2.941697 15 H 3.870547 3.490808 3.959267 4.925447 3.857384 16 H 2.461624 2.691159 3.096368 3.450187 2.665102 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 3.444314 2.948875 4.018613 0.000000 10 H 4.322095 4.018613 5.088185 1.070000 0.000000 11 C 3.870547 2.591620 3.583385 1.355200 2.105120 12 H 3.450187 1.732909 2.615366 2.105120 3.052261 13 H 4.925447 3.550642 4.468637 2.105120 2.425200 14 C 3.327561 1.355200 2.105120 2.591620 3.583385 15 H 4.210284 2.105120 2.425200 3.550642 4.468637 16 H 3.641061 2.105120 3.052261 1.732909 2.615366 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.791968 0.909317 2.562745 0.000000 15 H 2.562744 1.716353 3.026699 1.070000 0.000000 16 H 0.909317 0.854141 1.716354 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363189 -0.678965 1.216595 2 6 0 0.363189 0.678965 1.216595 3 1 0 1.420957 0.517635 1.216595 4 1 0 -0.086651 -1.231378 2.090246 5 1 0 -1.420957 -0.517635 1.216595 6 1 0 0.086651 1.231378 2.090246 7 6 0 -0.034818 1.474027 -0.040809 8 1 0 -0.052091 2.543559 -0.014311 9 6 0 0.034818 -1.474027 -0.040809 10 1 0 0.052091 -2.543559 -0.014311 11 6 0 0.363190 -0.819073 -1.180887 12 1 0 0.345918 0.250460 -1.207384 13 1 0 0.639729 -1.371486 -2.054538 14 6 0 -0.363190 0.819073 -1.180887 15 1 0 -0.639729 1.371486 -2.054538 16 1 0 -0.345918 -0.250460 -1.207384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731381 4.5373041 2.6292970 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857576720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.009838817 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473727 0.210389 -0.054040 0.377189 0.391505 -0.033481 2 C 0.210389 5.473727 0.391505 -0.033481 -0.054040 0.377189 3 H -0.054040 0.391505 0.503204 0.000467 0.002980 -0.025563 4 H 0.377189 -0.033481 0.000467 0.502183 -0.025563 -0.003746 5 H 0.391505 -0.054040 0.002980 -0.025563 0.503204 0.000467 6 H -0.033481 0.377189 -0.025563 -0.003746 0.000467 0.502183 7 C -0.103940 0.309623 -0.057976 0.004551 -0.007446 -0.040888 8 H 0.002461 -0.025382 0.000319 -0.000044 0.000196 -0.000976 9 C 0.309623 -0.103940 -0.007446 -0.040888 -0.057976 0.004551 10 H -0.025382 0.002461 0.000196 -0.000976 0.000319 -0.000044 11 C -0.131917 0.030684 0.011675 0.004917 -0.004262 -0.001362 12 H -0.013654 0.020809 0.004336 0.000388 -0.000915 -0.000690 13 H 0.002787 -0.000568 -0.000124 -0.000079 0.000050 0.000008 14 C 0.030684 -0.131917 -0.004262 -0.001362 0.011675 0.004917 15 H -0.000568 0.002787 0.000050 0.000008 -0.000124 -0.000079 16 H 0.020809 -0.013654 -0.000915 -0.000690 0.004336 0.000388 7 8 9 10 11 12 1 C -0.103940 0.002461 0.309623 -0.025382 -0.131917 -0.013654 2 C 0.309623 -0.025382 -0.103940 0.002461 0.030684 0.020809 3 H -0.057976 0.000319 -0.007446 0.000196 0.011675 0.004336 4 H 0.004551 -0.000044 -0.040888 -0.000976 0.004917 0.000388 5 H -0.007446 0.000196 -0.057976 0.000319 -0.004262 -0.000915 6 H -0.040888 -0.000976 0.004551 -0.000044 -0.001362 -0.000690 7 C 5.484745 0.412172 0.023438 -0.000165 -0.108052 -0.146139 8 H 0.412172 0.422575 -0.000165 0.000000 -0.000621 -0.002574 9 C 0.023438 -0.000165 5.484745 0.412172 0.526016 -0.005553 10 H -0.000165 0.000000 0.412172 0.422575 -0.041535 0.002209 11 C -0.108052 -0.000621 0.526016 -0.041535 6.670523 0.656748 12 H -0.146139 -0.002574 -0.005553 0.002209 0.656748 0.989376 13 H 0.002212 0.000002 -0.028927 -0.003486 0.337461 -0.033573 14 C 0.526016 -0.041535 -0.108052 -0.000621 -0.797751 -0.481884 15 H -0.028927 -0.003486 0.002212 0.000002 0.025017 0.021145 16 H -0.005553 0.002209 -0.146139 -0.002574 -0.481884 -0.459112 13 14 15 16 1 C 0.002787 0.030684 -0.000568 0.020809 2 C -0.000568 -0.131917 0.002787 -0.013654 3 H -0.000124 -0.004262 0.000050 -0.000915 4 H -0.000079 -0.001362 0.000008 -0.000690 5 H 0.000050 0.011675 -0.000124 0.004336 6 H 0.000008 0.004917 -0.000079 0.000388 7 C 0.002212 0.526016 -0.028927 -0.005553 8 H 0.000002 -0.041535 -0.003486 0.002209 9 C -0.028927 -0.108052 0.002212 -0.146139 10 H -0.003486 -0.000621 0.000002 -0.002574 11 C 0.337461 -0.797751 0.025017 -0.481884 12 H -0.033573 -0.481884 0.021145 -0.459112 13 H 0.400724 0.025017 -0.001514 0.021145 14 C 0.025017 6.670523 0.337461 0.656748 15 H -0.001514 0.337461 0.400724 -0.033573 16 H 0.021145 0.656748 -0.033573 0.989376 Mulliken charges: 1 1 C -0.456191 2 C -0.456191 3 H 0.235596 4 H 0.217125 5 H 0.235596 6 H 0.217125 7 C -0.263672 8 H 0.234849 9 C -0.263672 10 H 0.234849 11 C -0.695658 12 H 0.449083 13 H 0.278866 14 C -0.695658 15 H 0.278866 16 H 0.449083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 2 C -0.003469 7 C -0.028823 9 C -0.028823 11 C 0.032292 14 C 0.032292 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9279 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9363 YY= -37.8420 ZZ= -34.6378 XY= -0.1046 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4642 YY= 0.6300 ZZ= 3.8342 XY= -0.1046 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1373 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2339 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1994 XYZ= 2.1197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6082 YYYY= -306.5040 ZZZZ= -294.5710 XXXY= 6.0007 XXXZ= 0.0000 YYYX= -1.0350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.4812 XXZZ= -68.5536 YYZZ= -99.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.1275 N-N= 2.432857576720D+02 E-N=-1.024390538666D+03 KE= 2.328571872290D+02 Symmetry A KE= 1.171604603844D+02 Symmetry B KE= 1.156967268447D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019561558 -0.021431385 0.024286173 2 6 -0.036540956 -0.007177759 0.006709348 3 1 0.011052779 -0.006325506 -0.000646840 4 1 0.007598295 0.010685579 0.000211345 5 1 -0.010613388 0.007065851 -0.000155259 6 1 -0.000565615 0.001164014 -0.013049349 7 6 -0.002310527 0.033401411 -0.024565589 8 1 0.005144194 -0.009840187 0.000002289 9 6 0.029868040 0.013031148 -0.025740053 10 1 -0.008334670 0.004464450 0.005821854 11 6 0.454095536 -0.075401762 0.151713951 12 1 0.356907619 -0.254960878 0.001802363 13 1 -0.013111861 -0.004771867 0.003425796 14 6 -0.440123835 0.098943140 -0.177218987 15 1 0.005468732 -0.008106293 0.010526571 16 1 -0.378095902 0.219260045 0.036876387 ------------------------------------------------------------------- Cartesian Forces: Max 0.454095536 RMS 0.134026919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127890780 RMS 0.434911297 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=-3.52774170D+00 EMin= 2.36818582D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431932 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331825 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 ClnCor: largest displacement from symmetrization is 9.30D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R2 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R3 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R4 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R5 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R6 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R7 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R8 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R9 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R10 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R11 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R12 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R13 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R14 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R15 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 A1 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A2 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A3 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A4 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A5 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A6 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A7 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A8 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A9 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A12 1.91063 -0.79358 0.00000 -0.08917 -0.08897 1.82166 A13 2.09439 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A14 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A15 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A16 2.09439 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A17 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A18 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A19 2.09439 0.19638 0.00000 0.02190 0.02169 2.11608 A20 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A21 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A22 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A23 2.09439 0.19638 0.00000 0.02190 0.02169 2.11608 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D2 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D3 3.14159 0.67498 0.00000 0.07804 0.07746 -3.06414 D4 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D5 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D6 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D7 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D8 3.14159 0.67498 0.00000 0.07804 0.07746 -3.06414 D9 1.04720 1.12789 0.00000 0.12976 0.12796 1.17516 D10 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D11 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D12 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D13 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D14 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D15 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D16 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D17 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D18 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D19 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D20 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D21 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D22 3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D23 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D24 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D25 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D26 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D27 3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D28 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D29 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 Item Value Threshold Converged? Maximum Force 1.127891 0.000450 NO RMS Force 0.434911 0.000300 NO Maximum Displacement 1.070609 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440696D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381521 2.777799 2.217970 2 6 0 -4.771391 1.791976 1.094475 3 1 0 -3.927385 1.146494 0.962528 4 1 0 -3.523072 3.352263 1.936253 5 1 0 -5.226286 3.422002 2.351302 6 1 0 -4.977064 2.317396 0.184563 7 6 0 -6.084225 0.992811 1.386739 8 1 0 -6.650568 0.676531 0.535760 9 6 0 -3.959143 2.076605 3.551214 10 1 0 -3.266132 2.606312 4.170964 11 6 0 -4.347612 0.855144 3.986472 12 1 0 -4.993008 0.242406 3.405358 13 1 0 -3.970543 0.483979 4.916678 14 6 0 -6.599657 0.691260 2.601532 15 1 0 -7.519548 0.147807 2.662237 16 1 0 -6.126335 1.014064 3.496766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544696 0.000000 3 H 2.107968 1.070702 0.000000 4 H 1.070657 2.168267 2.444795 0.000000 5 H 1.070702 2.107968 2.965430 1.754442 0.000000 6 H 2.168267 1.070657 1.754442 2.500691 2.444795 7 C 2.603138 1.564486 2.203527 3.525405 2.750893 8 H 3.520473 2.255590 2.796198 4.347660 3.586416 9 C 1.564486 2.603138 2.750893 2.103701 2.203527 10 H 2.255590 3.520473 3.586416 2.369893 2.796198 11 C 2.612538 3.069347 3.066874 3.334497 3.167745 12 H 2.865663 2.791139 2.814311 3.740346 3.357869 13 H 3.565605 4.118428 4.009500 4.160555 4.097564 14 C 3.069347 2.612538 3.167745 4.121760 3.066874 15 H 4.118428 3.565605 4.097564 5.173723 4.009500 16 H 2.791139 2.865663 3.357869 3.831365 2.814311 6 7 8 9 10 6 H 0.000000 7 C 2.103701 0.000000 8 H 2.369893 1.070020 0.000000 9 C 3.525405 3.221107 4.277492 0.000000 10 H 4.347660 4.277492 5.328524 1.070020 0.000000 11 C 4.121760 3.129439 4.152460 1.353634 2.066452 12 H 3.831365 2.414266 3.342239 2.110554 3.025938 13 H 5.173723 4.145724 5.139266 2.097875 2.357240 14 C 3.334497 1.353634 2.066452 3.129439 4.152460 15 H 4.160555 2.097875 2.357240 4.145724 5.139266 16 H 3.740346 2.110554 3.025938 2.414266 3.342239 11 12 13 14 15 11 C 0.000000 12 H 1.062863 0.000000 13 H 1.070153 1.840620 0.000000 14 C 2.648890 1.851735 3.509288 0.000000 15 H 3.509288 2.635258 4.217933 1.070153 0.000000 16 H 1.851735 1.374133 2.635258 1.062863 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486546 -0.599829 1.194843 2 6 0 0.486546 0.599829 1.194843 3 1 0 1.471694 0.180443 1.193827 4 1 0 -0.345103 -1.201777 2.068891 5 1 0 -1.471694 -0.180443 1.193827 6 1 0 0.345103 1.201777 2.068891 7 6 0 0.265914 1.588450 0.002548 8 1 0 0.536814 2.609621 0.172152 9 6 0 -0.265914 -1.588450 0.002548 10 1 0 -0.536814 -2.609621 0.172152 11 6 0 0.265914 -1.297476 -1.207749 12 1 0 0.608928 -0.318225 -1.438152 13 1 0 0.375720 -2.075228 -1.934572 14 6 0 -0.265914 1.297476 -1.207749 15 1 0 -0.375720 2.075228 -1.934572 16 1 0 -0.608928 0.318225 -1.438152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311204 3.3585314 2.2093637 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8094291275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994242 0.000000 0.000000 0.107156 Ang= 12.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.627572169 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002266536 -0.025001871 0.019137189 2 6 -0.023125720 -0.010144453 0.018940799 3 1 0.002454790 -0.012598280 -0.007505942 4 1 0.003818484 0.008433006 -0.009062778 5 1 -0.003868894 0.010215610 0.010087358 6 1 0.005823032 0.007812300 -0.008537600 7 6 -0.000087405 -0.001215787 0.038826060 8 1 0.003981447 -0.002653287 -0.006942398 9 6 -0.020274690 -0.033092975 -0.001655498 10 1 -0.000583481 0.008378631 0.000739486 11 6 0.050033972 0.033416667 -0.007821162 12 1 0.038623621 -0.013299531 0.013049735 13 1 0.001575032 -0.001987596 0.002801162 14 6 -0.016395718 0.023261530 -0.053584738 15 1 -0.003495835 -0.001248829 0.000705223 16 1 -0.040745170 0.009724865 -0.009176895 ------------------------------------------------------------------- Cartesian Forces: Max 0.053584738 RMS 0.018819194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216373 RMS 0.047380234 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22344. Iteration 1 RMS(Cart)= 0.34560124 RMS(Int)= 0.02039795 Iteration 2 RMS(Cart)= 0.04638859 RMS(Int)= 0.00208875 Iteration 3 RMS(Cart)= 0.00113288 RMS(Int)= 0.00205892 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205892 ClnCor: largest displacement from symmetrization is 2.77D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R2 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R3 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R4 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R5 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R6 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R7 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R8 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R9 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R10 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R11 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R12 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R13 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R14 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R15 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 A1 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A2 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A3 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A4 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A5 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A6 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A7 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A8 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A12 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A13 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A14 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A15 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A16 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A17 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A18 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A19 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A20 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A21 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A22 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A23 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D2 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D3 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D4 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D5 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D6 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D7 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D8 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D9 1.17516 0.10557 0.15656 0.00000 0.15176 1.32692 D10 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D11 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D12 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D13 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D14 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D15 1.63858 0.06029 0.08294 0.00000 0.08647 1.72506 D16 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D17 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D18 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D19 1.63858 0.06029 0.08294 0.00000 0.08647 1.72506 D20 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D21 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D22 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D23 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D24 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D25 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D26 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D27 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D28 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D29 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 Item Value Threshold Converged? Maximum Force 0.130216 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.310393 0.001800 NO RMS Displacement 0.379033 0.001200 NO Predicted change in Energy=-7.867634D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.366456 2.710301 2.273887 2 6 0 -4.842439 1.765145 1.140755 3 1 0 -3.990364 1.126046 1.023446 4 1 0 -3.504937 3.282380 1.993635 5 1 0 -5.221493 3.344411 2.396602 6 1 0 -5.052192 2.291248 0.231223 7 6 0 -6.242532 1.019026 1.299806 8 1 0 -6.684497 0.781069 0.354799 9 6 0 -3.788409 2.071328 3.615463 10 1 0 -3.100415 2.723828 4.111349 11 6 0 -3.900549 0.877367 4.239181 12 1 0 -4.445070 0.071190 3.833266 13 1 0 -3.352220 0.716783 5.144264 14 6 0 -7.040251 0.679935 2.337016 15 1 0 -7.971898 0.194657 2.131669 16 1 0 -6.819765 0.940136 3.334450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550442 0.000000 3 H 2.053026 1.071561 0.000000 4 H 1.071461 2.195067 2.413852 0.000000 5 H 1.071561 2.053026 2.884854 1.764311 0.000000 6 H 2.195067 1.071461 1.764311 2.546063 2.413852 7 C 2.707196 1.594444 2.271584 3.619198 2.766387 8 H 3.574654 2.231437 2.797222 4.364853 3.588881 9 C 1.594444 2.707196 2.766387 2.043852 2.271584 10 H 2.231437 3.574654 3.588881 2.227180 2.797222 11 C 2.727471 3.357909 3.226587 3.314072 3.350566 12 H 3.066391 3.205777 3.035551 3.818355 3.657980 13 H 3.638936 4.398625 4.189972 4.065965 4.236539 14 C 3.357909 2.727471 3.350566 4.403302 3.226587 15 H 4.398625 3.638936 4.236539 5.432018 4.189972 16 H 3.205777 3.066391 3.657980 4.274573 3.035551 6 7 8 9 10 6 H 0.000000 7 C 2.043852 0.000000 8 H 2.227180 1.070045 0.000000 9 C 3.619198 3.534449 4.547970 0.000000 10 H 4.364853 4.547970 5.543612 1.070045 0.000000 11 C 4.403302 3.760968 4.779965 1.351718 2.016426 12 H 4.274573 3.247720 4.197463 2.116411 2.986958 13 H 5.432018 4.819244 5.834997 2.088609 2.271244 14 C 3.314072 1.351718 2.016426 3.760968 4.779965 15 H 4.065965 2.088609 2.271244 4.819244 5.834997 16 H 3.818355 2.116411 2.986958 3.247720 4.197463 11 12 13 14 15 11 C 0.000000 12 H 1.054131 0.000000 13 H 1.070340 1.824782 0.000000 14 C 3.676267 3.056845 4.635038 0.000000 15 H 4.635038 3.917804 5.539835 1.070340 0.000000 16 H 3.056845 2.577414 3.917804 1.054131 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483628 -0.605864 1.130678 2 6 0 0.483628 0.605864 1.130678 3 1 0 1.437604 0.117853 1.126713 4 1 0 -0.372143 -1.217423 2.003373 5 1 0 -1.437604 -0.117853 1.126713 6 1 0 0.372143 1.217423 2.003373 7 6 0 0.290597 1.743168 0.029982 8 1 0 0.658448 2.692462 0.359409 9 6 0 -0.290597 -1.743168 0.029982 10 1 0 -0.658448 -2.692462 0.359409 11 6 0 0.290597 -1.815017 -1.188292 12 1 0 0.806887 -1.004838 -1.622165 13 1 0 0.294029 -2.754267 -1.701542 14 6 0 -0.290597 1.815017 -1.188292 15 1 0 -0.294029 2.754267 -1.701542 16 1 0 -0.806887 1.004838 -1.622165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186196 2.3813280 1.7873178 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047274471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.000000 0.000000 0.016591 Ang= 1.90 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652175789 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006782572 -0.024913747 0.022447124 2 6 -0.018243973 -0.017254299 0.023238289 3 1 -0.005540641 -0.021201620 -0.014688700 4 1 -0.001058949 0.009111491 -0.018798719 5 1 0.001510715 0.014411466 0.022045242 6 1 0.014615622 0.013730591 -0.005948692 7 6 -0.004035997 -0.007064739 0.029125976 8 1 0.007516386 -0.003140185 -0.009949504 9 6 -0.015237433 -0.025409695 0.006057251 10 1 -0.001830446 0.012720611 -0.000430056 11 6 0.004531130 0.042467941 -0.032963196 12 1 -0.011507171 -0.010686148 -0.002170224 13 1 0.000397807 -0.002605195 0.001325582 14 6 0.033470079 0.021561542 -0.036407185 15 1 -0.002185915 -0.000407647 0.001938571 16 1 0.004381358 -0.001320367 0.015178239 ------------------------------------------------------------------- Cartesian Forces: Max 0.042467941 RMS 0.016525979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040825515 RMS 0.014948017 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00333 RFO step: Lambda=-3.28542096D-02 EMin= 2.36434978D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15334037 RMS(Int)= 0.00905987 Iteration 2 RMS(Cart)= 0.01103122 RMS(Int)= 0.00165285 Iteration 3 RMS(Cart)= 0.00008843 RMS(Int)= 0.00165218 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165218 ClnCor: largest displacement from symmetrization is 9.98D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R2 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R3 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R4 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R5 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R6 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R7 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R8 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R9 2.55438 -0.04083 0.00180 -0.05985 -0.05805 2.49633 R10 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R11 2.55438 -0.04083 0.00180 -0.05985 -0.05805 2.49633 R12 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R13 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R14 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R15 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 A1 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A2 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A3 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A4 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A5 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A6 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A7 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A8 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A12 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A13 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A14 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A15 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A16 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A17 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A18 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A19 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A20 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A21 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A22 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A23 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13608 D2 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D3 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D4 -3.13404 0.00836 -0.00278 0.03803 0.03003 -3.10401 D5 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13608 D6 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D7 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D8 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D9 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D10 2.67788 -0.00379 -0.01531 -0.05393 -0.06686 2.61102 D11 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D12 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D13 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D14 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D15 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D16 2.67788 -0.00379 -0.01531 -0.05393 -0.06686 2.61102 D17 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D18 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D19 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D20 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D21 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D22 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D23 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D24 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D25 -3.01450 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 D26 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D27 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D28 -3.01450 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 D29 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 Item Value Threshold Converged? Maximum Force 0.040826 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.581335 0.001800 NO RMS Displacement 0.154979 0.001200 NO Predicted change in Energy=-7.164349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.372879 2.693514 2.298513 2 6 0 -4.858234 1.744498 1.156685 3 1 0 -4.089798 1.016052 0.933333 4 1 0 -3.533479 3.240983 1.892450 5 1 0 -5.155600 3.397891 2.547943 6 1 0 -4.999550 2.373254 0.288411 7 6 0 -6.217617 1.032059 1.290029 8 1 0 -6.686710 0.854728 0.337892 9 6 0 -3.795274 2.088708 3.592289 10 1 0 -3.055600 2.721952 4.050485 11 6 0 -4.049009 0.944601 4.201945 12 1 0 -4.752699 0.237452 3.839586 13 1 0 -3.513906 0.708755 5.101829 14 6 0 -6.882645 0.628115 2.357554 15 1 0 -7.837472 0.156753 2.223868 16 1 0 -6.523020 0.755536 3.347998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562041 0.000000 3 H 2.181223 1.082134 0.000000 4 H 1.081297 2.129740 2.485904 0.000000 5 H 1.082134 2.181223 3.068560 1.756579 0.000000 6 H 2.129740 1.081297 1.756579 2.339927 2.485904 7 C 2.679651 1.540543 2.157569 3.528010 2.882254 8 H 3.546686 2.192131 2.669181 4.248968 3.700851 9 C 1.540543 2.679651 2.882254 2.070200 2.157569 10 H 2.192131 3.546686 3.700851 2.270435 2.669181 11 C 2.605118 3.250890 3.269647 3.297409 3.158939 12 H 2.924280 3.079007 3.080904 3.781407 3.437884 13 H 3.540576 4.294664 4.219294 4.088114 4.055729 14 C 3.250890 2.605118 3.158939 4.273209 3.269647 15 H 4.294664 3.540576 4.055729 5.305344 4.219294 16 H 3.079007 2.924280 3.437884 4.151317 3.080904 6 7 8 9 10 6 H 0.000000 7 C 2.070200 0.000000 8 H 2.270435 1.076132 0.000000 9 C 3.528010 3.504947 4.524843 0.000000 10 H 4.248968 4.524843 5.518589 1.076132 0.000000 11 C 4.273209 3.631771 4.679364 1.321000 2.041759 12 H 4.151317 3.045920 4.047628 2.098802 3.016184 13 H 5.305344 4.684484 5.725651 2.064497 2.316966 14 C 3.297409 1.321000 2.041759 3.631771 4.679364 15 H 4.088114 2.064497 2.316966 4.684484 5.725651 16 H 3.781407 2.098802 3.016184 3.045920 4.047628 11 12 13 14 15 11 C 0.000000 12 H 1.061388 0.000000 13 H 1.073196 1.830298 0.000000 14 C 3.395796 2.624063 4.345797 0.000000 15 H 4.345797 3.483229 5.223083 1.073196 0.000000 16 H 2.624063 1.908954 3.483229 1.061388 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463820 -0.628382 1.099480 2 6 0 0.463820 0.628382 1.099480 3 1 0 1.500692 0.319278 1.080353 4 1 0 -0.273433 -1.137563 2.034195 5 1 0 -1.500692 -0.319278 1.080353 6 1 0 0.273433 1.137563 2.034195 7 6 0 0.239074 1.736090 0.052702 8 1 0 0.518185 2.710201 0.415003 9 6 0 -0.239074 -1.736090 0.052702 10 1 0 -0.518185 -2.710201 0.415003 11 6 0 0.239074 -1.680982 -1.177494 12 1 0 0.553157 -0.777846 -1.638188 13 1 0 0.325795 -2.591140 -1.739492 14 6 0 -0.239074 1.680982 -1.177494 15 1 0 -0.325795 2.591140 -1.739492 16 1 0 -0.553157 0.777846 -1.638188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373867 2.5788566 1.8899548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7610895164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 -0.009570 Ang= -1.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675000926 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006160763 -0.017165849 0.007369566 2 6 -0.016260792 0.000147977 0.011067818 3 1 0.001526403 -0.000805393 -0.000652693 4 1 -0.002453289 0.006745834 -0.005049202 5 1 -0.001146881 0.001444862 -0.000040117 6 1 0.007509561 0.001773644 -0.004180912 7 6 0.004037606 0.001177510 0.005677881 8 1 0.001963769 -0.000770523 -0.002112284 9 6 -0.005248872 -0.003218411 -0.003466742 10 1 -0.000702805 0.002895162 -0.000189578 11 6 0.006631861 0.011166577 -0.004853707 12 1 -0.000346272 -0.006328449 -0.001359529 13 1 -0.002000229 -0.003378572 0.000843869 14 6 0.002935943 0.004954530 -0.012612112 15 1 -0.000574833 -0.000960235 0.003856851 16 1 -0.002031933 0.002321334 0.005700890 ------------------------------------------------------------------- Cartesian Forces: Max 0.017165849 RMS 0.005688338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415422 RMS 0.003683979 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50110 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71261222D-02 EMin= 2.34650326D-03 Quartic linear search produced a step of -0.00120. Iteration 1 RMS(Cart)= 0.31253969 RMS(Int)= 0.03569088 Iteration 2 RMS(Cart)= 0.06953005 RMS(Int)= 0.00167558 Iteration 3 RMS(Cart)= 0.00273760 RMS(Int)= 0.00107477 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107476 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107476 ClnCor: largest displacement from symmetrization is 4.62D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R2 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R3 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R4 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R5 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R6 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R7 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R8 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R9 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R10 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R11 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R12 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R13 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R14 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R15 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 A1 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A2 1.91687 -0.00155 -0.00017 -0.01328 -0.01458 1.90229 A3 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A4 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A5 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A6 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A7 1.91687 -0.00155 -0.00017 -0.01328 -0.01458 1.90229 A8 1.84866 0.00227 0.00014 0.03740 0.04031 1.88898 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A12 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87330 A13 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A14 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A15 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A16 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A17 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A18 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A19 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A20 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A21 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A22 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A23 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 1.13608 0.00393 -0.00007 0.21129 0.21014 1.34623 D2 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D3 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D4 -3.10401 0.00149 -0.00004 0.19899 0.19702 -2.90699 D5 1.13608 0.00393 -0.00007 0.21129 0.21014 1.34623 D6 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D7 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D8 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D9 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D10 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D11 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D12 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70253 D13 -2.55903 0.00355 0.00007 0.16859 0.17015 -2.38887 D14 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D15 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D16 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D17 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D18 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D19 1.71175 0.00306 0.00002 0.14190 0.14099 1.85275 D20 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70253 D21 -2.55903 0.00355 0.00007 0.16859 0.17015 -2.38887 D22 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D23 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D24 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D25 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D26 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D27 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D28 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D29 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.298517 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.490964 2.697701 2.316921 2 6 0 -4.780485 1.672347 1.211911 3 1 0 -3.971027 0.960025 1.173010 4 1 0 -3.753462 3.395301 1.946059 5 1 0 -5.389594 3.259774 2.518605 6 1 0 -4.795695 2.191761 0.264244 7 6 0 -6.123261 0.970762 1.366339 8 1 0 -6.514302 0.514608 0.475048 9 6 0 -3.930969 2.080353 3.591442 10 1 0 -3.409576 2.756141 4.244778 11 6 0 -3.995764 0.788105 3.910300 12 1 0 -4.436550 0.063145 3.254035 13 1 0 -3.555666 0.428981 4.819853 14 6 0 -6.846102 0.935896 2.485294 15 1 0 -7.795272 0.437268 2.505040 16 1 0 -6.534802 1.442681 3.377933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534999 0.000000 3 H 2.144385 1.078952 0.000000 4 H 1.080784 2.135959 2.564276 0.000000 5 H 1.078952 2.144385 3.018576 1.738708 0.000000 6 H 2.135959 1.080784 1.738708 2.315872 2.564276 7 C 2.559359 1.522865 2.160926 3.439537 2.665625 8 H 3.500327 2.211210 2.674658 4.252588 3.602364 9 C 1.522865 2.559359 2.665625 2.113737 2.160926 10 H 2.211210 3.500327 3.602364 2.410579 2.674658 11 C 2.535870 2.946011 2.742796 3.273290 3.160495 12 H 2.796789 2.622612 2.313389 3.644266 3.415785 13 H 3.505217 4.007916 3.708639 4.134837 4.083188 14 C 2.946011 2.535870 3.160495 3.987966 2.742796 15 H 4.007916 3.505217 4.083188 5.039707 3.708639 16 H 2.622612 2.796789 3.415785 3.687661 2.313389 6 7 8 9 10 6 H 0.000000 7 C 2.113737 0.000000 8 H 2.410579 1.074890 0.000000 9 C 3.439537 3.314878 4.340170 0.000000 10 H 4.252588 4.340170 5.373515 1.074890 0.000000 11 C 3.987966 3.321347 4.268348 1.332582 2.080543 12 H 3.687661 2.689267 3.499091 2.106794 3.047700 13 H 5.039707 4.337376 5.257204 2.092098 2.401610 14 C 3.273290 1.332582 2.080543 3.321347 4.268348 15 H 4.134837 2.092098 2.401610 4.337376 5.257204 16 H 3.644266 2.106794 3.047700 2.689267 3.499091 11 12 13 14 15 11 C 0.000000 12 H 1.072634 0.000000 13 H 1.072354 1.833461 0.000000 14 C 3.190127 2.675556 4.066215 0.000000 15 H 4.066215 3.461499 4.830392 1.072354 0.000000 16 H 2.675556 2.514186 3.461499 1.072634 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527074 -0.557896 1.043110 2 6 0 0.527074 0.557896 1.043110 3 1 0 1.504720 0.117339 0.923710 4 1 0 -0.509109 -1.040011 2.010238 5 1 0 -1.504720 -0.117339 0.923710 6 1 0 0.509109 1.040011 2.010238 7 6 0 0.277292 1.634079 -0.005011 8 1 0 0.766690 2.575044 0.169527 9 6 0 -0.277292 -1.634079 -0.005011 10 1 0 -0.766690 -2.575044 0.169527 11 6 0 0.527074 -1.505464 -1.059632 12 1 0 1.097181 -0.613577 -1.233010 13 1 0 0.665916 -2.321578 -1.741265 14 6 0 -0.527074 1.505464 -1.059632 15 1 0 -0.665916 2.321578 -1.741265 16 1 0 -1.097181 0.613577 -1.233010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137693 2.8405370 2.2430796 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8665360729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.000000 0.000000 -0.020967 Ang= -2.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682781669 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010930528 -0.006601653 0.003731397 2 6 -0.012883962 0.003310249 -0.000165446 3 1 0.001593963 -0.004538434 -0.001757890 4 1 0.002165372 0.003629442 -0.000910305 5 1 -0.002387118 0.003202021 0.003205777 6 1 0.000607454 0.001042583 -0.004151429 7 6 -0.007236764 0.001692652 0.017152985 8 1 0.001872687 -0.004029822 0.000302271 9 6 -0.002718701 -0.018466942 0.001020501 10 1 -0.003397941 0.001459871 0.002482048 11 6 0.009585933 0.020159889 -0.005613186 12 1 -0.001668290 0.000607925 0.004650008 13 1 -0.000070324 -0.001471364 0.000573351 14 6 0.005418381 0.005121372 -0.021776864 15 1 -0.000932584 -0.000218469 0.001257436 16 1 -0.000878634 -0.004899320 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.021776864 RMS 0.006917043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187242 RMS 0.006138573 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60338673D-03 EMin= 2.36830608D-03 Quartic linear search produced a step of -0.17691. Iteration 1 RMS(Cart)= 0.05039332 RMS(Int)= 0.00144387 Iteration 2 RMS(Cart)= 0.00169933 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 ClnCor: largest displacement from symmetrization is 7.87D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R2 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R3 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R4 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R5 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R6 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R7 2.87780 0.00231 0.00591 -0.00759 -0.00168 2.87611 R8 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R9 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R10 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R11 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R12 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R13 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R14 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R15 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 A1 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A2 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A3 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A4 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A5 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A6 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A7 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A8 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A12 1.87330 -0.00747 -0.01371 0.02547 0.01053 1.88383 A13 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A14 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A15 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A16 2.01773 -0.00683 -0.00929 -0.00436 -0.01419 2.00353 A17 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A18 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A19 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A20 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A21 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A22 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A23 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D2 -0.68374 0.00329 -0.03950 0.08783 0.04878 -0.63497 D3 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D4 -2.90699 -0.00114 -0.03486 0.03439 -0.00006 -2.90705 D5 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D6 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D7 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D8 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D9 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D10 2.79046 0.00122 -0.03174 0.14130 0.10988 2.90033 D11 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D12 0.70253 -0.00081 -0.02333 0.08365 0.05986 0.76239 D13 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39312 D14 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25154 D15 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D16 2.79046 0.00122 -0.03174 0.14130 0.10988 2.90033 D17 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D18 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25154 D19 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D20 0.70253 -0.00081 -0.02333 0.08365 0.05986 0.76239 D21 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39312 D22 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D23 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D24 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D25 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D26 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D27 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D28 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D29 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.137013 0.001800 NO RMS Displacement 0.050179 0.001200 NO Predicted change in Energy=-3.424622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.443845 2.689222 2.315343 2 6 0 -4.817644 1.697608 1.195307 3 1 0 -4.024612 0.962496 1.128386 4 1 0 -3.706870 3.390540 1.935549 5 1 0 -5.327075 3.272357 2.546918 6 1 0 -4.826179 2.223662 0.245350 7 6 0 -6.157512 0.993131 1.353001 8 1 0 -6.510269 0.491560 0.469105 9 6 0 -3.888968 2.071041 3.590634 10 1 0 -3.420289 2.767935 4.262915 11 6 0 -3.945723 0.799072 3.936080 12 1 0 -4.431084 0.061910 3.326539 13 1 0 -3.537644 0.457755 4.868243 14 6 0 -6.890158 0.935013 2.448589 15 1 0 -7.819381 0.398236 2.467764 16 1 0 -6.576236 1.383313 3.371088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541916 0.000000 3 H 2.136868 1.083405 0.000000 4 H 1.085921 2.155875 2.578347 0.000000 5 H 1.083405 2.136868 3.007340 1.735743 0.000000 6 H 2.155875 1.085921 1.735743 2.339067 2.578347 7 C 2.596051 1.521973 2.144913 3.477439 2.703689 8 H 3.536724 2.201568 2.614368 4.291106 3.667436 9 C 1.521973 2.596051 2.703689 2.124510 2.144913 10 H 2.201568 3.536724 3.667436 2.426190 2.614368 11 C 2.539209 3.013213 2.813552 3.282512 3.155161 12 H 2.815217 2.714238 2.410010 3.679554 3.423095 13 H 3.509693 4.082413 3.805053 4.150971 4.063569 14 C 3.013213 2.539209 3.155161 4.052918 2.813552 15 H 4.082413 3.509693 4.063569 5.113696 3.805053 16 H 2.714238 2.815217 3.423095 3.784573 2.410010 6 7 8 9 10 6 H 0.000000 7 C 2.124510 0.000000 8 H 2.426190 1.075771 0.000000 9 C 3.477439 3.363805 4.371490 0.000000 10 H 4.291106 4.371490 5.396560 1.075771 0.000000 11 C 4.052918 3.406166 4.323352 1.319265 2.063813 12 H 3.784573 2.782549 3.559851 2.097676 3.036623 13 H 5.113696 4.416703 5.309431 2.087679 2.391051 14 C 3.282512 1.319265 2.063813 3.406166 4.323352 15 H 4.150971 2.087679 2.391051 4.416703 5.309431 16 H 3.679554 2.097676 3.036623 2.782549 3.559851 11 12 13 14 15 11 C 0.000000 12 H 1.072624 0.000000 13 H 1.073291 1.825316 0.000000 14 C 3.301638 2.753208 4.161953 0.000000 15 H 4.161953 3.511577 4.909085 1.073291 0.000000 16 H 2.753208 2.519875 3.511577 1.072624 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506004 -0.581667 1.049549 2 6 0 0.506004 0.581667 1.049549 3 1 0 1.495435 0.157159 0.928777 4 1 0 -0.496406 -1.058957 2.024908 5 1 0 -1.495435 -0.157159 0.928777 6 1 0 0.496406 1.058957 2.024908 7 6 0 0.278612 1.658665 -0.001532 8 1 0 0.836288 2.565412 0.153686 9 6 0 -0.278612 -1.658665 -0.001532 10 1 0 -0.836288 -2.565412 0.153686 11 6 0 0.506004 -1.571357 -1.058516 12 1 0 1.059558 -0.681747 -1.288067 13 1 0 0.590442 -2.382469 -1.756313 14 6 0 -0.506004 1.571357 -1.058516 15 1 0 -0.590442 2.382469 -1.756313 16 1 0 -1.059558 0.681747 -1.288067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386930 2.7333388 2.1569217 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339864144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.59D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005891 Ang= 0.68 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685999127 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001225452 -0.000938858 0.001520359 2 6 -0.000331502 -0.001684505 0.001321827 3 1 0.000113327 -0.003735290 -0.002512540 4 1 0.000776454 -0.001128101 -0.000645172 5 1 -0.000557816 0.002986356 0.003323946 6 1 -0.000761554 0.001153206 0.000617972 7 6 0.001358358 0.000306321 0.003819360 8 1 0.000612988 0.000205274 -0.001166607 9 6 -0.002780031 -0.002701744 -0.001224127 10 1 0.000248347 0.001246018 -0.000405742 11 6 -0.000237675 0.003231719 -0.000814711 12 1 0.002165263 -0.000120278 0.000359977 13 1 0.001050850 -0.000206747 -0.000235310 14 6 0.002104763 -0.000085799 -0.002593619 15 1 -0.000735136 0.000738703 -0.000341018 16 1 -0.001801184 0.000733726 -0.001024595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819360 RMS 0.001617211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388437 RMS 0.002009113 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20707 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54219288D-03 EMin= 2.33599156D-03 Quartic linear search produced a step of 0.03202. Iteration 1 RMS(Cart)= 0.04559834 RMS(Int)= 0.00097353 Iteration 2 RMS(Cart)= 0.00208533 RMS(Int)= 0.00009238 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R2 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R3 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R4 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R5 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R6 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R7 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R8 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R9 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R10 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R11 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R12 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 R13 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R14 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R15 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 A1 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A2 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A3 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A4 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A5 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A6 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A7 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A8 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A9 2.02176 0.00402 0.00123 0.00865 0.00985 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A12 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A13 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A14 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A15 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A16 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A17 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A18 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A19 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A20 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A21 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A22 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A23 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D2 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D3 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D4 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D5 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D6 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D7 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D8 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D9 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34397 D10 2.90033 -0.00100 0.00352 0.04501 0.04860 2.94893 D11 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D12 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D13 -2.39312 0.00182 -0.00014 0.08807 0.08793 -2.30518 D14 -1.25154 0.00225 0.00280 0.06490 0.06766 -1.18388 D15 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D16 2.90033 -0.00100 0.00352 0.04501 0.04860 2.94893 D17 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D18 -1.25154 0.00225 0.00280 0.06490 0.06766 -1.18388 D19 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D20 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D21 -2.39312 0.00182 -0.00014 0.08807 0.08793 -2.30518 D22 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D23 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D24 0.00293 -0.00021 -0.00078 -0.01072 -0.01146 -0.00852 D25 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D26 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D27 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D28 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D29 0.00293 -0.00021 -0.00078 -0.01072 -0.01146 -0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.161017 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.439169 2.681077 2.323302 2 6 0 -4.828895 1.694675 1.199351 3 1 0 -4.034059 0.960117 1.091125 4 1 0 -3.676351 3.356883 1.946009 5 1 0 -5.302410 3.300377 2.556400 6 1 0 -4.869328 2.236040 0.257946 7 6 0 -6.151257 0.970190 1.366201 8 1 0 -6.478594 0.439790 0.488539 9 6 0 -3.910979 2.067434 3.606196 10 1 0 -3.477351 2.776929 4.289825 11 6 0 -3.915647 0.793856 3.934996 12 1 0 -4.345877 0.039922 3.305714 13 1 0 -3.491536 0.453275 4.860671 14 6 0 -6.913745 0.951162 2.437828 15 1 0 -7.850881 0.427332 2.448668 16 1 0 -6.637410 1.445794 3.348041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545360 0.000000 3 H 2.155012 1.087682 0.000000 4 H 1.086718 2.156105 2.569682 0.000000 5 H 1.087682 2.155012 3.038513 1.737769 0.000000 6 H 2.156105 1.086718 1.737769 2.351391 2.569682 7 C 2.602771 1.517023 2.135017 3.486781 2.750797 8 H 3.542453 2.191232 2.570914 4.299560 3.720539 9 C 1.517023 2.602771 2.750797 2.115171 2.135017 10 H 2.191232 3.542453 3.720539 2.422689 2.570914 11 C 2.536382 3.021465 2.851188 3.253066 3.179038 12 H 2.819492 2.721815 2.418346 3.646820 3.479511 13 H 3.507043 4.090827 3.841965 4.118294 4.085941 14 C 3.021465 2.536382 3.179038 4.063263 2.851188 15 H 4.090827 3.507043 4.085941 5.124611 3.841965 16 H 2.721815 2.819492 3.479511 3.792866 2.418346 6 7 8 9 10 6 H 0.000000 7 C 2.115171 0.000000 8 H 2.422689 1.076459 0.000000 9 C 3.486781 3.352665 4.354498 0.000000 10 H 4.299560 4.354498 5.377681 1.076459 0.000000 11 C 4.063263 3.409949 4.309539 1.315345 2.061694 12 H 3.792866 2.808292 3.555960 2.095288 3.035460 13 H 5.124611 4.421836 5.295114 2.086900 2.392788 14 C 3.253066 1.315345 2.061694 3.409949 4.309539 15 H 4.118294 2.086900 2.392788 4.421836 5.295114 16 H 3.646820 2.095288 3.035460 2.808292 3.555960 11 12 13 14 15 11 C 0.000000 12 H 1.072153 0.000000 13 H 1.073657 1.821716 0.000000 14 C 3.354825 2.859638 4.222508 0.000000 15 H 4.222508 3.629003 4.982200 1.073657 0.000000 16 H 2.859638 2.688753 3.629003 1.072153 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507491 -0.582656 1.045357 2 6 0 0.507491 0.582656 1.045357 3 1 0 1.509707 0.170071 0.953764 4 1 0 -0.472100 -1.076746 2.012609 5 1 0 -1.509707 -0.170071 0.953764 6 1 0 0.472100 1.076746 2.012609 7 6 0 0.312679 1.646913 -0.018017 8 1 0 0.912803 2.529160 0.124304 9 6 0 -0.312679 -1.646913 -0.018017 10 1 0 -0.912803 -2.529160 0.124304 11 6 0 0.507491 -1.598801 -1.045216 12 1 0 1.120137 -0.743398 -1.251277 13 1 0 0.592861 -2.419524 -1.732141 14 6 0 -0.507491 1.598801 -1.045216 15 1 0 -0.592861 2.419524 -1.732141 16 1 0 -1.120137 0.743398 -1.251277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459899 2.6958895 2.1551486 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858619958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005780 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686991164 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004181057 -0.000189432 0.000519430 2 6 0.002661557 -0.002370822 0.002254383 3 1 -0.000349730 -0.000085727 -0.000816900 4 1 0.000221820 -0.001061479 -0.000951820 5 1 0.000627797 0.000554251 0.000309295 6 1 -0.000174179 0.001141751 0.000864853 7 6 0.000145646 0.001656530 -0.000793499 8 1 0.000589266 -0.000403724 -0.000495029 9 6 0.001077357 0.000404148 -0.001439066 10 1 -0.000362620 0.000785608 0.000081290 11 6 0.001119540 -0.002111994 -0.000489700 12 1 0.000734931 0.000057369 0.000042668 13 1 -0.000385255 0.000593370 0.000405687 14 6 -0.001550445 0.001385948 0.001276308 15 1 0.000350105 -0.000652597 -0.000341520 16 1 -0.000524733 0.000296801 -0.000426380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181057 RMS 0.001154341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700232 RMS 0.000952432 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7470D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74336805D-04 EMin= 1.94878975D-03 Quartic linear search produced a step of 0.42599. Iteration 1 RMS(Cart)= 0.07413349 RMS(Int)= 0.00271952 Iteration 2 RMS(Cart)= 0.00344553 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 ClnCor: largest displacement from symmetrization is 2.75D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R2 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R3 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R4 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R5 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R6 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R7 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R8 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R9 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R10 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R11 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R12 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R13 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R14 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R15 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 A1 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A2 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A3 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A4 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A5 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A6 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A7 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A8 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A12 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A13 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A14 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A15 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A16 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A17 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A18 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A19 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A20 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A21 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A22 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A23 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 1.31148 -0.00004 -0.02518 -0.02873 -0.05394 1.25753 D2 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D3 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85792 D4 -2.96365 -0.00025 -0.02411 -0.02555 -0.04979 -3.01344 D5 1.31148 -0.00004 -0.02518 -0.02873 -0.05394 1.25753 D6 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D7 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D8 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85792 D9 1.34397 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D10 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D11 -0.17239 0.00014 0.03526 0.06620 0.10149 -0.07090 D12 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D13 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D14 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D15 1.97799 0.00139 0.04339 0.08042 0.12376 2.10174 D16 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D17 -0.17239 0.00014 0.03526 0.06620 0.10149 -0.07090 D18 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D19 1.97799 0.00139 0.04339 0.08042 0.12376 2.10174 D20 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D21 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D22 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D23 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D24 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D25 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D26 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D27 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D28 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D29 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.266384 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.440968 2.669909 2.331862 2 6 0 -4.837203 1.688812 1.209242 3 1 0 -4.041747 0.957980 1.066896 4 1 0 -3.656534 3.318425 1.951424 5 1 0 -5.285536 3.317992 2.563859 6 1 0 -4.904447 2.248715 0.280464 7 6 0 -6.152356 0.957501 1.383734 8 1 0 -6.424784 0.338732 0.545319 9 6 0 -3.925076 2.054522 3.616401 10 1 0 -3.592548 2.774552 4.345107 11 6 0 -3.847714 0.773433 3.905347 12 1 0 -4.204913 0.012553 3.240346 13 1 0 -3.456373 0.435063 4.846169 14 6 0 -6.957235 1.012770 2.422856 15 1 0 -7.877412 0.460087 2.447413 16 1 0 -6.718643 1.573806 3.304371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542669 0.000000 3 H 2.165691 1.089554 0.000000 4 H 1.086574 2.144866 2.549996 0.000000 5 H 1.089554 2.165691 3.059014 1.740323 0.000000 6 H 2.144866 1.086574 1.740323 2.343859 2.549996 7 C 2.600026 1.514889 2.134257 3.482149 2.777767 8 H 3.544241 2.187218 2.516819 4.303360 3.774703 9 C 1.514889 2.600026 2.777767 2.107538 2.134257 10 H 2.187218 3.544241 3.774703 2.455526 2.516819 11 C 2.534645 3.014297 2.851054 3.214241 3.215851 12 H 2.818262 2.708323 2.375781 3.590379 3.542782 13 H 3.505096 4.087274 3.859923 4.090646 4.106830 14 C 3.014297 2.534645 3.215851 4.053754 2.851054 15 H 4.087274 3.505096 4.106830 5.121710 3.859923 16 H 2.708323 2.818262 3.542782 3.775006 2.375781 6 7 8 9 10 6 H 0.000000 7 C 2.107538 0.000000 8 H 2.455526 1.077047 0.000000 9 C 3.482149 3.339017 4.315556 0.000000 10 H 4.303360 4.315556 5.328524 1.077047 0.000000 11 C 4.053754 3.421080 4.256764 1.315546 2.064698 12 H 3.775006 2.851748 3.506764 2.095080 3.037124 13 H 5.121710 4.419244 5.226667 2.086781 2.396417 14 C 3.214241 1.315546 2.064698 3.421080 4.256764 15 H 4.090646 2.086781 2.396417 4.419244 5.226667 16 H 3.590379 2.095080 3.037124 2.851748 3.506764 11 12 13 14 15 11 C 0.000000 12 H 1.071800 0.000000 13 H 1.073679 1.821399 0.000000 14 C 3.453141 3.040395 4.296769 0.000000 15 H 4.296769 3.783686 5.029935 1.073679 0.000000 16 H 3.040395 2.959805 3.783686 1.071800 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520794 -0.568973 1.032073 2 6 0 0.520794 0.568973 1.032073 3 1 0 1.522563 0.145578 0.966314 4 1 0 -0.467634 -1.074587 1.992370 5 1 0 -1.522563 -0.145578 0.966314 6 1 0 0.467634 1.074587 1.992370 7 6 0 0.363211 1.629520 -0.038112 8 1 0 1.065993 2.441711 0.042358 9 6 0 -0.363211 -1.629520 -0.038112 10 1 0 -1.065993 -2.441711 0.042358 11 6 0 0.520794 -1.646153 -1.012238 12 1 0 1.214901 -0.845060 -1.171048 13 1 0 0.557467 -2.452405 -1.720333 14 6 0 -0.520794 1.646153 -1.012238 15 1 0 -0.557467 2.452405 -1.720333 16 1 0 -1.214901 0.845060 -1.171048 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673084 2.6366687 2.1658580 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451723251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 0.011327 Ang= 1.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687546296 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480192 -0.000261046 0.000310282 2 6 0.000786754 -0.000907351 0.000955574 3 1 -0.001042703 0.001754746 0.000395236 4 1 -0.000010437 0.000535061 -0.000833245 5 1 0.001375257 -0.001194416 -0.001002305 6 1 0.000683161 0.000598433 -0.000394797 7 6 0.000402161 -0.000738971 0.000629272 8 1 -0.000441271 0.000737671 -0.000471237 9 6 -0.000957613 -0.000196929 0.000384695 10 1 0.000904750 0.000043259 -0.000374833 11 6 -0.001443810 -0.000703708 0.000826189 12 1 0.001317404 -0.000219819 -0.000605146 13 1 0.000443490 0.000359425 -0.000136146 14 6 0.000289860 -0.001240620 0.001280321 15 1 -0.000081598 0.000250338 -0.000524479 16 1 -0.000745211 0.001183926 -0.000439380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754746 RMS 0.000803126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044602 RMS 0.000670005 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 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08782302D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625579 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050203 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R2 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R3 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R4 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R5 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R6 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R7 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R8 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R9 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R10 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R11 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R12 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R13 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R14 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R15 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 A1 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A2 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A3 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A4 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A5 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A6 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A7 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A8 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A12 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A13 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A14 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A15 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A16 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A17 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A18 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A19 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A20 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A21 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A22 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A23 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D2 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76033 D3 -2.85792 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D4 -3.01344 -0.00035 -0.00067 -0.02086 -0.02151 -3.03495 D5 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D6 -0.84571 0.00010 -0.00048 -0.01675 -0.01723 -0.86294 D7 -0.84571 0.00010 -0.00048 -0.01675 -0.01723 -0.86294 D8 -2.85792 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D9 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D10 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D11 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D12 0.95468 0.00009 0.00186 0.01758 0.01945 0.97412 D13 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D14 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D15 2.10174 0.00035 0.00166 0.03784 0.03949 2.14124 D16 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D17 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D18 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D19 2.10174 0.00035 0.00166 0.03784 0.03949 2.14124 D20 0.95468 0.00009 0.00186 0.01758 0.01945 0.97412 D21 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D22 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D23 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D24 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D25 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D26 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D27 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D28 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D29 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.114195 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.443520 2.662901 2.335731 2 6 0 -4.840627 1.685753 1.216279 3 1 0 -4.041857 0.963279 1.067174 4 1 0 -3.655964 3.307379 1.950989 5 1 0 -5.283108 3.316598 2.559350 6 1 0 -4.909827 2.251656 0.289679 7 6 0 -6.151912 0.948617 1.394590 8 1 0 -6.414291 0.318052 0.561323 9 6 0 -3.935097 2.047268 3.623029 10 1 0 -3.617980 2.770062 4.356374 11 6 0 -3.827420 0.766830 3.902080 12 1 0 -4.144483 -0.000096 3.222935 13 1 0 -3.429323 0.433368 4.841764 14 6 0 -6.973309 1.026483 2.418419 15 1 0 -7.895472 0.476929 2.435408 16 1 0 -6.759300 1.619771 3.285686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538079 0.000000 3 H 2.158538 1.087306 0.000000 4 H 1.087944 2.138433 2.534728 0.000000 5 H 1.087306 2.158538 3.050476 1.737177 0.000000 6 H 2.138433 1.087944 1.737177 2.333810 2.534728 7 C 2.596753 1.514805 2.135356 3.478950 2.778277 8 H 3.539885 2.185405 2.510109 4.298327 3.776635 9 C 1.514805 2.596753 2.778277 2.112230 2.135356 10 H 2.185405 3.539885 3.776635 2.464960 2.510109 11 C 2.535373 3.014057 2.849784 3.207887 3.228509 12 H 2.822784 2.711710 2.363457 3.577134 3.568931 13 H 3.504228 4.087100 3.860509 4.082632 4.118124 14 C 3.014057 2.535373 3.228509 4.052870 2.849784 15 H 4.087100 3.504228 4.118124 5.120501 3.860509 16 H 2.711710 2.822784 3.568931 3.776258 2.363457 6 7 8 9 10 6 H 0.000000 7 C 2.112230 0.000000 8 H 2.464960 1.077399 0.000000 9 C 3.478950 3.329751 4.302399 0.000000 10 H 4.298327 4.302399 5.313579 1.077399 0.000000 11 C 4.052870 3.424006 4.248996 1.314908 2.064748 12 H 3.776258 2.876225 3.512468 2.096572 3.039023 13 H 5.120501 4.422780 5.219723 2.084657 2.394020 14 C 3.207887 1.314908 2.064748 3.424006 4.248996 15 H 4.082632 2.084657 2.394020 4.422780 5.219723 16 H 3.577134 2.096572 3.039023 2.876225 3.512468 11 12 13 14 15 11 C 0.000000 12 H 1.072354 0.000000 13 H 1.073631 1.822073 0.000000 14 C 3.487878 3.115023 4.334077 0.000000 15 H 4.334077 3.862340 5.073356 1.073631 0.000000 16 H 3.115023 3.076552 3.862340 1.072354 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523135 -0.563694 1.027372 2 6 0 0.523135 0.563694 1.027372 3 1 0 1.519525 0.131891 0.972716 4 1 0 -0.467756 -1.069052 1.989228 5 1 0 -1.519525 -0.131891 0.972716 6 1 0 0.467756 1.069052 1.989228 7 6 0 0.379035 1.621155 -0.047638 8 1 0 1.100097 2.418329 0.025654 9 6 0 -0.379035 -1.621155 -0.047638 10 1 0 -1.100097 -2.418329 0.025654 11 6 0 0.523135 -1.663626 -1.003288 12 1 0 1.253917 -0.891058 -1.141274 13 1 0 0.553048 -2.475656 -1.704998 14 6 0 -0.523135 1.663626 -1.003288 15 1 0 -0.553048 2.475656 -1.704998 16 1 0 -1.253917 0.891058 -1.141274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773295 2.6170470 2.1674092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893350893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003524 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687692113 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363389 0.000674601 0.000377452 2 6 0.000386881 -0.000635017 -0.000420338 3 1 -0.000348069 0.000228285 0.000202349 4 1 -0.000048097 -0.000015367 0.000350710 5 1 0.000255254 -0.000384673 -0.000032916 6 1 -0.000151084 -0.000320241 0.000012892 7 6 0.000709774 0.000218730 -0.001474388 8 1 -0.000191300 0.000051979 0.000237965 9 6 0.000341569 0.001552712 -0.000444815 10 1 0.000041225 -0.000304844 0.000035992 11 6 -0.000126809 -0.001482992 0.000184311 12 1 0.000343664 0.000241245 0.000051614 13 1 -0.000078378 0.000106854 0.000035320 14 6 -0.000699255 0.000091129 0.001323652 15 1 0.000088749 -0.000089379 -0.000054253 16 1 -0.000160735 0.000066978 -0.000385546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552712 RMS 0.000513883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174045 RMS 0.000294773 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7679D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42036 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35269760D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472467 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R2 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R3 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R4 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R5 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R6 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R7 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R8 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R9 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R10 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R11 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R12 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R13 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R14 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R15 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 A1 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A2 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A3 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A4 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A5 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A6 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A7 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A8 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A9 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A12 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A13 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A14 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A15 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A16 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A17 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A18 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A19 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A20 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A21 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A22 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A23 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D2 -0.76033 -0.00009 -0.00429 0.01080 0.00651 -0.75381 D3 -2.86722 0.00014 -0.00315 0.01023 0.00708 -2.86014 D4 -3.03495 0.00020 -0.00430 0.01749 0.01318 -3.02177 D5 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D6 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D7 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D8 -2.86722 0.00014 -0.00315 0.01023 0.00708 -2.86014 D9 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D10 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D11 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D12 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D13 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D14 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D15 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D16 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D17 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D18 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D19 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D20 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D21 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D22 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D23 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D24 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00326 D25 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D26 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D27 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D28 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D29 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00326 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.054234 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447297 2.662055 2.338715 2 6 0 -4.839819 1.681595 1.218717 3 1 0 -4.042755 0.957335 1.076837 4 1 0 -3.662812 3.311811 1.957234 5 1 0 -5.290173 3.309125 2.564223 6 1 0 -4.905985 2.242158 0.288922 7 6 0 -6.153108 0.946732 1.395714 8 1 0 -6.411439 0.304332 0.570649 9 6 0 -3.935693 2.046133 3.625175 10 1 0 -3.631232 2.766259 4.366032 11 6 0 -3.813809 0.763881 3.895669 12 1 0 -4.115784 -0.001131 3.208192 13 1 0 -3.415878 0.429645 4.835022 14 6 0 -6.981246 1.038993 2.414472 15 1 0 -7.903485 0.489806 2.432232 16 1 0 -6.772975 1.646120 3.273005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539406 0.000000 3 H 2.159180 1.086275 0.000000 4 H 1.087717 2.142045 2.542246 0.000000 5 H 1.086275 2.159180 3.049473 1.736879 0.000000 6 H 2.142045 1.087717 1.736879 2.339424 2.542246 7 C 2.596415 1.515281 2.134335 3.480011 2.773260 8 H 3.541577 2.187883 2.508646 4.303777 3.776289 9 C 1.515281 2.596415 2.773260 2.111500 2.134335 10 H 2.187883 3.541577 3.776289 2.470006 2.508646 11 C 2.535444 3.010144 2.834723 3.205039 3.229654 12 H 2.821072 2.704404 2.338089 3.570107 3.570950 13 H 3.504144 4.083215 3.846477 4.080382 4.118363 14 C 3.010144 2.535444 3.229654 4.048058 2.834723 15 H 4.083215 3.504144 4.118363 5.115921 3.846477 16 H 2.704404 2.821072 3.570950 3.765488 2.338089 6 7 8 9 10 6 H 0.000000 7 C 2.111500 0.000000 8 H 2.470006 1.077100 0.000000 9 C 3.480011 3.331082 4.300386 0.000000 10 H 4.303777 4.300386 5.309949 1.077100 0.000000 11 C 4.048058 3.428633 4.244364 1.316128 2.064967 12 H 3.765488 2.886903 3.509982 2.097045 3.038721 13 H 5.115921 4.425906 5.212865 2.084939 2.392925 14 C 3.205039 1.316128 2.064967 3.428633 4.244364 15 H 4.080382 2.084939 2.392925 4.425906 5.212865 16 H 3.570107 2.097045 3.038721 2.886903 3.509982 11 12 13 14 15 11 C 0.000000 12 H 1.071941 0.000000 13 H 1.073521 1.822639 0.000000 14 C 3.507462 3.150036 4.352266 0.000000 15 H 4.352266 3.897411 5.090740 1.073521 0.000000 16 H 3.150036 3.127028 3.897411 1.071941 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527894 -0.560152 1.023129 2 6 0 0.527894 0.560152 1.023129 3 1 0 1.519870 0.121728 0.961789 4 1 0 -0.481490 -1.066017 1.984937 5 1 0 -1.519870 -0.121728 0.961789 6 1 0 0.481490 1.066017 1.984937 7 6 0 0.386003 1.620194 -0.050303 8 1 0 1.117601 2.408290 0.011464 9 6 0 -0.386003 -1.620194 -0.050303 10 1 0 -1.117601 -2.408290 0.011464 11 6 0 0.527894 -1.672394 -0.995956 12 1 0 1.271202 -0.910286 -1.121423 13 1 0 0.555157 -2.484091 -1.697989 14 6 0 -0.527894 1.672394 -0.995956 15 1 0 -0.555157 2.484091 -1.697989 16 1 0 -1.271202 0.910286 -1.121423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884447 2.6017256 2.1693021 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080799177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001464 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125509 -0.000059806 0.000298602 2 6 -0.000270628 -0.000184710 -0.000033690 3 1 0.000192694 -0.000019471 -0.000029357 4 1 -0.000100682 0.000005631 -0.000085768 5 1 -0.000133158 0.000119786 -0.000079324 6 1 0.000118914 0.000025088 0.000052486 7 6 -0.000114664 0.000434174 0.000533131 8 1 -0.000000390 0.000055911 -0.000024433 9 6 0.000015289 -0.000601615 -0.000351723 10 1 0.000038993 0.000009133 -0.000046036 11 6 0.000047484 0.000540354 0.000007486 12 1 0.000106291 -0.000057833 0.000097330 13 1 -0.000100497 -0.000084616 0.000039974 14 6 0.000215863 -0.000096633 -0.000488220 15 1 0.000012357 -0.000063894 0.000120923 16 1 -0.000153374 -0.000021500 -0.000011379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601615 RMS 0.000203230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488714 RMS 0.000139797 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24395 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81591326D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86111 0.18755 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217699 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 5.17D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R2 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R3 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R4 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R5 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R6 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R7 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R8 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R9 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R10 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R11 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R12 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R13 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R14 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R15 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 A1 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A2 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A3 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A4 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A5 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A6 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A7 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A8 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A12 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A13 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A14 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A15 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A16 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A17 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A18 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A19 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A20 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A21 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A22 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A23 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D2 -0.75381 0.00011 -0.00229 0.00536 0.00308 -0.75074 D3 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D4 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D5 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D6 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D7 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D8 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D9 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D10 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D11 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D12 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D13 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D14 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D15 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D16 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D17 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D18 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D19 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D20 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D21 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D22 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D23 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D24 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 D25 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D26 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D27 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D28 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D29 -0.00326 0.00009 0.00037 0.00175 0.00212 -0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006727 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447349 2.661560 2.338899 2 6 0 -4.840108 1.681516 1.219156 3 1 0 -4.043075 0.956941 1.077399 4 1 0 -3.663915 3.312005 1.956352 5 1 0 -5.290413 3.308575 2.564684 6 1 0 -4.904650 2.242356 0.289379 7 6 0 -6.154062 0.948677 1.395413 8 1 0 -6.412372 0.307892 0.569081 9 6 0 -3.933938 2.045538 3.624014 10 1 0 -3.628088 2.766425 4.363564 11 6 0 -3.812781 0.764005 3.896803 12 1 0 -4.114026 -0.002708 3.210902 13 1 0 -3.416033 0.431001 4.837132 14 6 0 -6.982506 1.038478 2.413763 15 1 0 -7.903810 0.487640 2.430999 16 1 0 -6.776364 1.644949 3.273272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539016 0.000000 3 H 2.158829 1.086446 0.000000 4 H 1.087746 2.141352 2.542174 0.000000 5 H 1.086446 2.158829 3.049270 1.736542 0.000000 6 H 2.141352 1.087746 1.736542 2.337172 2.542174 7 C 2.595573 1.514791 2.134822 3.478621 2.771678 8 H 3.540243 2.186653 2.508629 4.301539 3.774298 9 C 1.514791 2.595573 2.771678 2.111385 2.134822 10 H 2.186653 3.540243 3.774298 2.468524 2.508629 11 C 2.535834 3.011149 2.835365 3.206215 3.229980 12 H 2.823087 2.707556 2.340469 3.572649 3.572965 13 H 3.504307 4.084302 3.847776 4.081730 4.117978 14 C 3.011149 2.535834 3.229980 4.048605 2.835365 15 H 4.084302 3.504307 4.117978 5.116545 3.847776 16 H 2.707556 2.823087 3.572965 3.768381 2.340469 6 7 8 9 10 6 H 0.000000 7 C 2.111385 0.000000 8 H 2.468524 1.077105 0.000000 9 C 3.478621 3.331473 4.300543 0.000000 10 H 4.301539 4.300543 5.309870 1.077105 0.000000 11 C 4.048605 3.431129 4.247310 1.315834 2.064379 12 H 3.768381 2.891864 3.515407 2.097238 3.038563 13 H 5.116545 4.428342 5.216269 2.084853 2.392371 14 C 3.206215 1.315834 2.064379 3.431129 4.247310 15 H 4.081730 2.084853 2.392371 4.428342 5.216269 16 H 3.572649 2.097238 3.038563 2.891864 3.515407 11 12 13 14 15 11 C 0.000000 12 H 1.071941 0.000000 13 H 1.073554 1.822065 0.000000 14 C 3.510256 3.153994 4.354477 0.000000 15 H 4.354477 3.900147 5.092427 1.073554 0.000000 16 H 3.153994 3.131566 3.900147 1.071941 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527664 -0.560101 1.022606 2 6 0 0.527664 0.560101 1.022606 3 1 0 1.519778 0.121608 0.960972 4 1 0 -0.481848 -1.064620 1.985183 5 1 0 -1.519778 -0.121608 0.960972 6 1 0 0.481848 1.064620 1.985183 7 6 0 0.384321 1.620795 -0.049296 8 1 0 1.115318 2.409304 0.014358 9 6 0 -0.384321 -1.620795 -0.049296 10 1 0 -1.115318 -2.409304 0.014358 11 6 0 0.527664 -1.673931 -0.996334 12 1 0 1.271970 -0.913109 -1.123674 13 1 0 0.552937 -2.485451 -1.698699 14 6 0 -0.527664 1.673931 -0.996334 15 1 0 -0.552937 2.485451 -1.698699 16 1 0 -1.271970 0.913109 -1.123674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910304 2.5998158 2.1674656 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991387310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232157 0.000083520 0.000008800 2 6 -0.000132645 0.000084151 -0.000190456 3 1 0.000001345 -0.000067569 0.000039386 4 1 -0.000049914 -0.000002546 -0.000013101 5 1 -0.000052773 -0.000019083 0.000054494 6 1 0.000041467 -0.000011687 0.000028521 7 6 0.000037269 -0.000017181 0.000061610 8 1 -0.000028020 -0.000042430 0.000008515 9 6 -0.000066314 -0.000031759 -0.000008588 10 1 -0.000004068 -0.000011635 0.000050061 11 6 0.000057571 0.000048136 -0.000009918 12 1 -0.000034643 -0.000006463 0.000037490 13 1 0.000024206 0.000000694 -0.000004871 14 6 -0.000013846 0.000025536 -0.000069900 15 1 -0.000014649 0.000015408 -0.000012574 16 1 0.000002858 -0.000047092 0.000020532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232157 RMS 0.000060161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149076 RMS 0.000040205 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1496D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05130 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31886 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50292696D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99494 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202246 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.16D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R2 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R3 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R4 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R5 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R6 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R7 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R8 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R9 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R10 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R11 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R12 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R13 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R14 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R15 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 A1 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A2 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A3 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A4 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A5 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A6 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A7 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A8 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A12 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A13 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A14 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A15 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A16 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A17 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A18 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A19 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A20 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A21 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A22 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A23 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D2 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D3 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D4 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D5 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D6 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D7 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D8 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D9 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D10 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D11 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D12 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D13 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D14 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D15 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D16 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D17 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D18 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D19 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D20 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D21 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D22 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D23 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D24 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D25 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D26 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D27 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D28 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D29 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006205 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.698034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447865 2.661404 2.339307 2 6 0 -4.840017 1.680956 1.219523 3 1 0 -4.043488 0.955357 1.079851 4 1 0 -3.666102 3.313406 1.956227 5 1 0 -5.292108 3.306607 2.566080 6 1 0 -4.902350 2.241144 0.289300 7 6 0 -6.154731 0.949176 1.394740 8 1 0 -6.413545 0.309315 0.567822 9 6 0 -3.932878 2.045697 3.623974 10 1 0 -3.625933 2.766656 4.363029 11 6 0 -3.811053 0.764269 3.897117 12 1 0 -4.113749 -0.002902 3.212385 13 1 0 -3.412750 0.431805 4.836981 14 6 0 -6.983788 1.038965 2.412634 15 1 0 -7.905722 0.489146 2.428648 16 1 0 -6.777410 1.643848 3.273192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 2.158784 1.086490 0.000000 4 H 1.087662 2.141425 2.543787 0.000000 5 H 1.086490 2.158784 3.048985 1.736624 0.000000 6 H 2.141425 1.087662 1.736624 2.335958 2.543787 7 C 2.595636 1.514819 2.134605 3.478236 2.770134 8 H 3.540392 2.186802 2.509325 4.301241 3.772853 9 C 1.514819 2.595636 2.770134 2.111785 2.134605 10 H 2.186802 3.540392 3.772853 2.468450 2.509325 11 C 2.536025 3.011410 2.833289 3.207205 3.229344 12 H 2.823548 2.708199 2.338995 3.574384 3.571987 13 H 3.504418 4.084540 3.845512 4.082469 4.117458 14 C 3.011410 2.536025 3.229344 4.048262 2.833289 15 H 4.084540 3.504418 4.117458 5.116054 3.845512 16 H 2.708199 2.823548 3.571987 3.768562 2.338995 6 7 8 9 10 6 H 0.000000 7 C 2.111785 0.000000 8 H 2.468450 1.077126 0.000000 9 C 3.478236 3.332938 4.302185 0.000000 10 H 4.301241 4.302185 5.311582 1.077126 0.000000 11 C 4.048262 3.433497 4.250194 1.315867 2.064194 12 H 3.768562 2.894113 3.518558 2.097350 3.038486 13 H 5.116054 4.431157 5.219721 2.084842 2.391988 14 C 3.207205 1.315867 2.064194 3.433497 4.250194 15 H 4.082469 2.084842 2.391988 4.431157 5.219721 16 H 3.574384 2.097350 3.038486 2.894113 3.518558 11 12 13 14 15 11 C 0.000000 12 H 1.071930 0.000000 13 H 1.073555 1.821999 0.000000 14 C 3.513601 3.156297 4.358716 0.000000 15 H 4.358716 3.903257 5.098054 1.073555 0.000000 16 H 3.156297 3.132183 3.903257 1.071930 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528014 -0.559863 1.021918 2 6 0 0.528014 0.559863 1.021918 3 1 0 1.519711 0.120642 0.958030 4 1 0 -0.483978 -1.062986 1.985213 5 1 0 -1.519711 -0.120642 0.958030 6 1 0 0.483978 1.062986 1.985213 7 6 0 0.384047 1.621612 -0.048893 8 1 0 1.114422 2.410662 0.015553 9 6 0 -0.384047 -1.621612 -0.048893 10 1 0 -1.114422 -2.410662 0.015553 11 6 0 0.528014 -1.675574 -0.995856 12 1 0 1.271522 -0.914262 -1.124823 13 1 0 0.553757 -2.488150 -1.696983 14 6 0 -0.528014 1.675574 -0.995856 15 1 0 -0.553757 2.488150 -1.696983 16 1 0 -1.271522 0.914262 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944346 2.5966333 2.1660778 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730933197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033512 0.000023492 0.000037255 2 6 -0.000032093 -0.000021102 -0.000039845 3 1 0.000002059 -0.000021359 -0.000008083 4 1 0.000008257 -0.000000049 0.000030146 5 1 -0.000007407 0.000012349 0.000017845 6 1 -0.000021325 -0.000021969 -0.000006291 7 6 -0.000050331 0.000044888 0.000016412 8 1 0.000003662 -0.000021094 -0.000003395 9 6 0.000049032 -0.000047076 -0.000014041 10 1 -0.000010824 0.000009026 0.000016470 11 6 -0.000035395 0.000070122 -0.000000409 12 1 0.000001202 -0.000009503 -0.000006660 13 1 0.000007959 0.000003759 0.000002115 14 6 0.000058683 -0.000030884 -0.000042102 15 1 -0.000005050 0.000001143 -0.000007425 16 1 -0.000001942 0.000008257 0.000008010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070122 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111561 RMS 0.000022003 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94106543D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92844 0.09970 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037426 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 5.10D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R2 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R3 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R4 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R5 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R6 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R7 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R8 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R9 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R10 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R11 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R12 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R13 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 A1 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A2 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A3 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A4 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A5 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A6 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A7 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A8 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A12 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A13 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A14 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A15 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A16 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A17 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A18 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A19 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A20 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A21 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A22 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A23 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D2 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D3 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D4 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D5 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D6 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D7 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D8 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D9 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D10 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D11 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D12 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D13 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D14 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D15 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D16 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D17 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D18 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D19 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D20 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D21 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D22 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D23 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D24 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D25 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D26 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D27 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D28 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D29 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0865 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3159 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3159 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9834 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3997 -DE/DX = 0.0 ! ! A3 A(2,1,9) 116.4042 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.0235 -DE/DX = 0.0 ! ! A5 A(4,1,9) 107.3371 -DE/DX = 0.0 ! ! A6 A(5,1,9) 109.1794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3997 -DE/DX = 0.0 ! ! A8 A(1,2,6) 107.9834 -DE/DX = 0.0 ! ! A9 A(1,2,7) 116.4042 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.0235 -DE/DX = 0.0 ! ! A11 A(3,2,7) 109.1794 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.3371 -DE/DX = 0.0 ! ! A13 A(2,7,8) 113.9985 -DE/DX = 0.0 ! ! A14 A(2,7,14) 127.1088 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8822 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9985 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1088 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8822 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5626 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1751 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2548 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.1751 -DE/DX = 0.0 ! ! A23 A(7,14,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 72.1885 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -42.7715 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -163.4988 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -172.8515 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 72.1885 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) -48.5387 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -48.5387 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -163.4988 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) 75.774 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 177.2335 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -1.5644 -DE/DX = 0.0 ! ! D12 D(4,1,9,10) 56.1624 -DE/DX = 0.0 ! ! D13 D(4,1,9,11) -122.6355 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) -58.341 -DE/DX = 0.0 ! ! D15 D(5,1,9,11) 122.8611 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 177.2335 -DE/DX = 0.0 ! ! D17 D(1,2,7,14) -1.5644 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -58.341 -DE/DX = 0.0 ! ! D19 D(3,2,7,14) 122.8611 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 56.1624 -DE/DX = 0.0 ! ! D21 D(6,2,7,14) -122.6355 -DE/DX = 0.0 ! ! D22 D(2,7,14,15) 178.6773 -DE/DX = 0.0 ! ! D23 D(2,7,14,16) -2.3561 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.0685 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 178.898 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -2.3561 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 178.6773 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 178.898 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.447865 2.661404 2.339307 2 6 0 -4.840017 1.680956 1.219523 3 1 0 -4.043488 0.955357 1.079851 4 1 0 -3.666102 3.313406 1.956227 5 1 0 -5.292108 3.306607 2.566080 6 1 0 -4.902350 2.241144 0.289300 7 6 0 -6.154731 0.949176 1.394740 8 1 0 -6.413545 0.309315 0.567822 9 6 0 -3.932878 2.045697 3.623974 10 1 0 -3.625933 2.766656 4.363029 11 6 0 -3.811053 0.764269 3.897117 12 1 0 -4.113749 -0.002902 3.212385 13 1 0 -3.412750 0.431805 4.836981 14 6 0 -6.983788 1.038965 2.412634 15 1 0 -7.905722 0.489146 2.428648 16 1 0 -6.777410 1.643848 3.273192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 2.158784 1.086490 0.000000 4 H 1.087662 2.141425 2.543787 0.000000 5 H 1.086490 2.158784 3.048985 1.736624 0.000000 6 H 2.141425 1.087662 1.736624 2.335958 2.543787 7 C 2.595636 1.514819 2.134605 3.478236 2.770134 8 H 3.540392 2.186802 2.509325 4.301241 3.772853 9 C 1.514819 2.595636 2.770134 2.111785 2.134605 10 H 2.186802 3.540392 3.772853 2.468450 2.509325 11 C 2.536025 3.011410 2.833289 3.207205 3.229344 12 H 2.823548 2.708199 2.338995 3.574384 3.571987 13 H 3.504418 4.084540 3.845512 4.082469 4.117458 14 C 3.011410 2.536025 3.229344 4.048262 2.833289 15 H 4.084540 3.504418 4.117458 5.116054 3.845512 16 H 2.708199 2.823548 3.571987 3.768562 2.338995 6 7 8 9 10 6 H 0.000000 7 C 2.111785 0.000000 8 H 2.468450 1.077126 0.000000 9 C 3.478236 3.332938 4.302185 0.000000 10 H 4.301241 4.302185 5.311582 1.077126 0.000000 11 C 4.048262 3.433497 4.250194 1.315867 2.064194 12 H 3.768562 2.894113 3.518558 2.097350 3.038486 13 H 5.116054 4.431157 5.219721 2.084842 2.391988 14 C 3.207205 1.315867 2.064194 3.433497 4.250194 15 H 4.082469 2.084842 2.391988 4.431157 5.219721 16 H 3.574384 2.097350 3.038486 2.894113 3.518558 11 12 13 14 15 11 C 0.000000 12 H 1.071930 0.000000 13 H 1.073555 1.821999 0.000000 14 C 3.513601 3.156297 4.358716 0.000000 15 H 4.358716 3.903257 5.098054 1.073555 0.000000 16 H 3.156297 3.132183 3.903257 1.071930 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528014 -0.559863 1.021918 2 6 0 0.528014 0.559863 1.021918 3 1 0 1.519711 0.120642 0.958030 4 1 0 -0.483978 -1.062986 1.985213 5 1 0 -1.519711 -0.120642 0.958030 6 1 0 0.483978 1.062986 1.985213 7 6 0 0.384047 1.621612 -0.048893 8 1 0 1.114422 2.410662 0.015553 9 6 0 -0.384047 -1.621612 -0.048893 10 1 0 -1.114422 -2.410662 0.015553 11 6 0 0.528014 -1.675574 -0.995856 12 1 0 1.271522 -0.914262 -1.124823 13 1 0 0.553757 -2.488150 -1.696983 14 6 0 -0.528014 1.675574 -0.995856 15 1 0 -0.553757 2.488150 -1.696983 16 1 0 -1.271522 0.914262 -1.124823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944346 2.5966333 2.1660778 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429769 0.257304 -0.042191 0.390280 0.382916 -0.041988 2 C 0.257304 5.429769 0.382916 -0.041988 -0.042191 0.390280 3 H -0.042191 0.382916 0.509656 -0.001064 0.003381 -0.028477 4 H 0.390280 -0.041988 -0.001064 0.506690 -0.028477 -0.003295 5 H 0.382916 -0.042191 0.003381 -0.028477 0.509656 -0.001064 6 H -0.041988 0.390280 -0.028477 -0.003295 -0.001064 0.506690 7 C -0.072174 0.268280 -0.048593 0.003276 -0.002282 -0.050645 8 H 0.002274 -0.042417 -0.000361 -0.000028 0.000023 -0.000821 9 C 0.268280 -0.072174 -0.002282 -0.050645 -0.048593 0.003276 10 H -0.042417 0.002274 0.000023 -0.000821 -0.000361 -0.000028 11 C -0.069816 -0.003172 0.002151 0.001054 0.000876 -0.000034 12 H -0.002900 -0.001321 0.000036 0.000025 0.000042 0.000093 13 H 0.002537 0.000014 -0.000044 -0.000058 -0.000053 0.000000 14 C -0.003172 -0.069816 0.000876 -0.000034 0.002151 0.001054 15 H 0.000014 0.002537 -0.000053 0.000000 -0.000044 -0.000058 16 H -0.001321 -0.002900 0.000042 0.000093 0.000036 0.000025 7 8 9 10 11 12 1 C -0.072174 0.002274 0.268280 -0.042417 -0.069816 -0.002900 2 C 0.268280 -0.042417 -0.072174 0.002274 -0.003172 -0.001321 3 H -0.048593 -0.000361 -0.002282 0.000023 0.002151 0.000036 4 H 0.003276 -0.000028 -0.050645 -0.000821 0.001054 0.000025 5 H -0.002282 0.000023 -0.048593 -0.000361 0.000876 0.000042 6 H -0.050645 -0.000821 0.003276 -0.000028 -0.000034 0.000093 7 C 5.255862 0.403811 0.003953 -0.000068 -0.001534 0.001306 8 H 0.403811 0.465880 -0.000068 0.000000 0.000024 0.000027 9 C 0.003953 -0.000068 5.255862 0.403811 0.548284 -0.049626 10 H -0.000068 0.000000 0.403811 0.465880 -0.044973 0.002265 11 C -0.001534 0.000024 0.548284 -0.044973 5.202859 0.396640 12 H 0.001306 0.000027 -0.049626 0.002265 0.396640 0.455065 13 H 0.000007 0.000000 -0.052350 -0.002727 0.397001 -0.021470 14 C 0.548284 -0.044973 -0.001534 0.000024 -0.002597 0.001269 15 H -0.052350 -0.002727 0.000007 0.000000 0.000034 0.000010 16 H -0.049626 0.002265 0.001306 0.000027 0.001269 0.000022 13 14 15 16 1 C 0.002537 -0.003172 0.000014 -0.001321 2 C 0.000014 -0.069816 0.002537 -0.002900 3 H -0.000044 0.000876 -0.000053 0.000042 4 H -0.000058 -0.000034 0.000000 0.000093 5 H -0.000053 0.002151 -0.000044 0.000036 6 H 0.000000 0.001054 -0.000058 0.000025 7 C 0.000007 0.548284 -0.052350 -0.049626 8 H 0.000000 -0.044973 -0.002727 0.002265 9 C -0.052350 -0.001534 0.000007 0.001306 10 H -0.002727 0.000024 0.000000 0.000027 11 C 0.397001 -0.002597 0.000034 0.001269 12 H -0.021470 0.001269 0.000010 0.000022 13 H 0.468710 0.000034 0.000000 0.000010 14 C 0.000034 5.202859 0.397001 0.396640 15 H 0.000000 0.397001 0.468710 -0.021470 16 H 0.000010 0.396640 -0.021470 0.455065 Mulliken charges: 1 1 C -0.457396 2 C -0.457396 3 H 0.223983 4 H 0.224993 5 H 0.223983 6 H 0.224993 7 C -0.207508 8 H 0.217092 9 C -0.207508 10 H 0.217092 11 C -0.428067 12 H 0.218517 13 H 0.208387 14 C -0.428067 15 H 0.208387 16 H 0.218517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 2 C -0.008420 7 C 0.009583 9 C 0.009583 11 C -0.001163 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3798 YY= -38.8131 ZZ= -38.4502 XY= 2.1461 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1679 YY= -0.2654 ZZ= 0.0975 XY= 2.1461 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3652 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3739 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1803 XYZ= 3.1857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3519 YYYY= -517.4973 ZZZZ= -243.1680 XXXY= -0.4090 XXXZ= 0.0000 YYYX= 14.6641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2271 XXZZ= -63.6962 YYZZ= -117.1612 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7823 N-N= 2.237730933197D+02 E-N=-9.858041610986D+02 KE= 2.312702644006D+02 Symmetry A KE= 1.167389292586D+02 Symmetry B KE= 1.145313351420D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|KR411|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.4 478646495,2.6614040878,2.3393068308|C,-4.8400170824,1.6809559775,1.219 5226821|H,-4.0434882838,0.9553568697,1.079850989|H,-3.6661023344,3.313 4063057,1.9562267545|H,-5.2921079895,3.3066073995,2.5660803819|H,-4.90 2350112,2.2411437631,0.2893002396|C,-6.1547309648,0.9491756027,1.39474 03328|H,-6.4135448545,0.3093150352,0.5678224128|C,-3.9328782622,2.0456 973718,3.6239743346|H,-3.6259327748,2.7666564472,4.3630290695|C,-3.811 0531828,0.7642693264,3.8971170176|H,-4.1137490913,-0.0029016318,3.2123 85059|H,-3.4127501421,0.4318053143,4.836980546|C,-6.9837880802,1.03896 51904,2.4126343548|H,-7.9057224679,0.4891455686,2.4286484656|H,-6.7774 096528,1.6438476651,3.273191781||Version=EM64W-G09RevD.01|State=1-A|HF =-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dipole=0.0669478,0.11280 26,-0.1222118|Quadrupole=-1.2936115,0.479439,0.8141724,0.7959745,-0.01 3653,0.8116673|PG=C02 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 8 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:30:34 2013.