Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8892. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.83921 0.92953 0.27731 C 2.36381 1.01991 0.07975 H 0.39914 0.43636 -0.56413 H 0.62715 0.37441 1.16712 H 2.57587 1.57502 -0.81007 H 2.77098 0.0344 -0.00914 C 0.2532 2.34792 0.40523 C 1.00245 3.34544 0.9345 H -0.74555 2.54582 0.07623 H 0.59528 4.33094 1.02339 H 2.0012 3.14754 1.26351 C 2.99719 1.72971 1.29079 C 2.29086 2.66179 1.97555 H 3.99493 1.48696 1.59157 H 2.73093 3.15497 2.81698 H 1.29312 2.90455 1.67476 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(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 90.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9998 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839215 0.929531 0.277306 2 6 0 2.363814 1.019905 0.079747 3 1 0 0.399145 0.436356 -0.564131 4 1 0 0.627154 0.374414 1.167124 5 1 0 2.575874 1.575023 -0.810070 6 1 0 2.770983 0.034404 -0.009137 7 6 0 0.253195 2.347916 0.405234 8 6 0 1.002451 3.345441 0.934504 9 1 0 -0.745550 2.545820 0.076232 10 1 0 0.595281 4.330942 1.023389 11 1 0 2.001196 3.147537 1.263505 12 6 0 2.997185 1.729710 1.290787 13 6 0 2.290863 2.661794 1.975546 14 1 0 3.994933 1.486957 1.591572 15 1 0 2.730934 3.154972 2.816982 16 1 0 1.293116 2.904547 1.674762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 2.827019 3.327561 3.003658 2.941697 9 H 2.272510 3.463607 2.483995 2.790944 3.572092 10 H 3.490808 3.870547 4.210284 3.959267 3.857384 11 H 2.691159 2.461624 3.641061 3.096368 2.665103 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 2.827019 2.509019 3.870547 2.941697 3.003658 14 H 3.463607 2.272510 4.322095 3.572092 2.790944 15 H 3.870547 3.490808 4.925448 3.857385 3.959266 16 H 2.461624 2.691159 3.450187 2.665103 3.096368 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 3.870547 1.355200 0.000000 9 H 4.322095 1.070000 2.105120 0.000000 10 H 4.925447 2.105120 1.070000 2.425200 0.000000 11 H 3.450187 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 2.591620 4.018613 3.550642 13 C 3.327561 2.591620 1.791968 3.583385 2.562744 14 H 2.483995 4.018613 3.583385 5.088185 4.468637 15 H 4.210285 3.550642 2.562744 4.468637 3.026697 16 H 3.641061 1.732909 0.909316 2.615366 1.716352 11 12 13 14 15 11 H 0.000000 12 C 1.732909 0.000000 13 C 0.909316 1.355200 0.000000 14 H 2.615366 1.070000 2.105120 0.000000 15 H 1.716351 2.105120 1.070000 2.425200 0.000000 16 H 0.854139 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668988 1.216595 -0.381255 2 6 0 0.668987 1.216595 0.381255 3 1 0 -1.228614 2.090246 -0.119621 4 1 0 -0.479369 1.216595 -1.434320 5 1 0 0.479368 1.216595 1.434320 6 1 0 1.228613 2.090247 0.119621 7 6 0 -1.474430 -0.040810 -0.004698 8 6 0 -0.828512 -1.180887 0.341108 9 1 0 -2.544041 -0.014312 -0.016095 10 1 0 -1.388138 -2.054538 0.602741 11 1 0 0.241099 -1.207385 0.352505 12 6 0 1.474430 -0.040809 0.004698 13 6 0 0.828513 -1.180886 -0.341108 14 1 0 2.544041 -0.014311 0.016095 15 1 0 1.388138 -2.054538 -0.602740 16 1 0 -0.241099 -1.207385 -0.352505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373044 2.6292969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857659813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724934. 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) = -231.009838261 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -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 1.99296 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 0.377189 0.391505 -0.054040 -0.033481 2 C 0.210389 5.473727 -0.033481 -0.054040 0.391505 0.377189 3 H 0.377189 -0.033481 0.502183 -0.025563 0.000467 -0.003746 4 H 0.391505 -0.054040 -0.025563 0.503203 0.002980 0.000467 5 H -0.054040 0.391505 0.000467 0.002980 0.503203 -0.025563 6 H -0.033481 0.377189 -0.003746 0.000467 -0.025563 0.502183 7 C 0.309623 -0.103940 -0.040888 -0.057976 -0.007446 0.004551 8 C -0.131918 0.030684 0.004917 -0.004262 0.011675 -0.001362 9 H -0.025382 0.002461 -0.000976 0.000319 0.000196 -0.000044 10 H 0.002787 -0.000568 -0.000079 0.000050 -0.000124 0.000008 11 H -0.013654 0.020809 0.000388 -0.000915 0.004336 -0.000690 12 C -0.103940 0.309623 0.004551 -0.007446 -0.057976 -0.040888 13 C 0.030684 -0.131918 -0.001362 0.011675 -0.004262 0.004917 14 H 0.002461 -0.025382 -0.000044 0.000196 0.000319 -0.000976 15 H -0.000568 0.002787 0.000008 -0.000124 0.000050 -0.000079 16 H 0.020809 -0.013654 -0.000690 0.004336 -0.000915 0.000388 7 8 9 10 11 12 1 C 0.309623 -0.131918 -0.025382 0.002787 -0.013654 -0.103940 2 C -0.103940 0.030684 0.002461 -0.000568 0.020809 0.309623 3 H -0.040888 0.004917 -0.000976 -0.000079 0.000388 0.004551 4 H -0.057976 -0.004262 0.000319 0.000050 -0.000915 -0.007446 5 H -0.007446 0.011675 0.000196 -0.000124 0.004336 -0.057976 6 H 0.004551 -0.001362 -0.000044 0.000008 -0.000690 -0.040888 7 C 5.484743 0.526017 0.412172 -0.028927 -0.005553 0.023437 8 C 0.526017 6.670531 -0.041535 0.337460 0.656749 -0.108051 9 H 0.412172 -0.041535 0.422575 -0.003487 0.002209 -0.000165 10 H -0.028927 0.337460 -0.003487 0.400725 -0.033573 0.002212 11 H -0.005553 0.656749 0.002209 -0.033573 0.989374 -0.146138 12 C 0.023437 -0.108051 -0.000165 0.002212 -0.146138 5.484744 13 C -0.108051 -0.797758 -0.000621 0.025018 -0.481885 0.526017 14 H -0.000165 -0.000621 0.000000 0.000002 -0.002575 0.412172 15 H 0.002212 0.025018 0.000002 -0.001514 0.021145 -0.028927 16 H -0.146138 -0.481885 -0.002575 0.021145 -0.459111 -0.005553 13 14 15 16 1 C 0.030684 0.002461 -0.000568 0.020809 2 C -0.131918 -0.025382 0.002787 -0.013654 3 H -0.001362 -0.000044 0.000008 -0.000690 4 H 0.011675 0.000196 -0.000124 0.004336 5 H -0.004262 0.000319 0.000050 -0.000915 6 H 0.004917 -0.000976 -0.000079 0.000388 7 C -0.108051 -0.000165 0.002212 -0.146138 8 C -0.797758 -0.000621 0.025018 -0.481885 9 H -0.000621 0.000000 0.000002 -0.002575 10 H 0.025018 0.000002 -0.001514 0.021145 11 H -0.481885 -0.002575 0.021145 -0.459111 12 C 0.526017 0.412172 -0.028927 -0.005553 13 C 6.670530 -0.041535 0.337460 0.656749 14 H -0.041535 0.422575 -0.003487 0.002209 15 H 0.337460 -0.003487 0.400725 -0.033573 16 H 0.656749 0.002209 -0.033573 0.989374 Mulliken charges: 1 1 C -0.456191 2 C -0.456191 3 H 0.217125 4 H 0.235596 5 H 0.235596 6 H 0.217125 7 C -0.263671 8 C -0.695659 9 H 0.234850 10 H 0.278866 11 H 0.449084 12 C -0.263672 13 C -0.695659 14 H 0.234849 15 H 0.278866 16 H 0.449084 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 -0.028822 8 C 0.032291 12 C -0.028822 13 C 0.032291 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3444 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5710 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857659813D+02 E-N=-1.024390561267D+03 KE= 2.328571939115D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011192557 0.034296084 -0.011415042 2 6 0.012048717 0.004183483 0.035624806 3 1 -0.009221844 -0.007181898 -0.005944611 4 1 -0.000524817 -0.007267354 0.010464550 5 1 0.000502662 0.006271640 -0.011091015 6 1 0.008867225 -0.008755802 -0.004082725 7 6 0.000373488 -0.021113924 -0.035756584 8 6 -0.219084264 0.217751725 -0.373488370 9 1 -0.004027504 -0.001319607 0.010263186 10 1 0.004920287 0.003842028 0.012940334 11 1 0.030602153 0.256069098 -0.354800623 12 6 -0.001763006 -0.041338414 -0.003535782 13 6 0.218379751 -0.249414520 0.353567222 14 1 0.004188379 0.008549908 -0.005714212 15 1 -0.004534928 0.013478998 -0.002042584 16 1 -0.029533741 -0.208051443 0.385011449 ------------------------------------------------------------------- Cartesian Forces: Max 0.385011449 RMS 0.134027228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127894369 RMS 0.434912607 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=-3.52775240D+00 EMin= 2.36824059D-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)= 0.29431939 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331833 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 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 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R9 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R10 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R11 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R12 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R13 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 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 -0.53486 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 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A6 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A7 1.91063 -0.53486 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 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A13 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A14 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A15 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A16 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A17 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A18 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A19 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A20 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A23 2.09440 0.19639 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 0.67499 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 0.67499 0.00000 0.07804 0.07746 -3.06414 D9 1.04720 1.12789 0.00000 0.12976 0.12796 1.17516 D10 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D11 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D12 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D13 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D14 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D15 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D16 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D17 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D18 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D19 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D20 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D21 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 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 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D27 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D28 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D29 3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 Item Value Threshold Converged? Maximum Force 1.127894 0.000450 NO RMS Force 0.434913 0.000300 NO Maximum Displacement 0.941175 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440699D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833251 0.969179 0.261524 2 6 0 2.370721 1.022634 0.122191 3 1 0 0.393834 0.476410 -0.581327 4 1 0 0.637289 0.412622 1.154970 5 1 0 2.566720 1.580911 -0.770173 6 1 0 2.777223 0.036055 0.034298 7 6 0 0.154585 2.378611 0.284672 8 6 0 0.713988 3.544388 0.685115 9 1 0 -0.848849 2.431881 -0.083057 10 1 0 0.140814 4.446778 0.636203 11 1 0 1.723570 3.586830 1.014692 12 6 0 3.094286 1.631192 1.368677 13 6 0 2.580461 2.513872 2.257038 14 1 0 4.091333 1.290862 1.555800 15 1 0 3.181007 2.841651 3.079919 16 1 0 1.579556 2.861395 2.172810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544696 0.000000 3 H 1.070657 2.168267 0.000000 4 H 1.070702 2.107968 1.754442 0.000000 5 H 2.107968 1.070702 2.444795 2.965430 0.000000 6 H 2.168267 1.070657 2.500690 2.444795 1.754442 7 C 1.564487 2.603138 2.103702 2.203527 2.750894 8 C 2.612538 3.069347 3.334496 3.167745 3.066875 9 H 2.255591 3.520473 2.369894 2.796198 3.586417 10 H 3.565605 4.118429 4.160555 4.097563 4.009502 11 H 2.865663 2.791140 3.740346 3.357868 2.814312 12 C 2.603138 1.564487 3.525405 2.750894 2.203527 13 C 3.069348 2.612538 4.121760 3.066875 3.167745 14 H 3.520473 2.255591 4.347660 3.586417 2.796198 15 H 4.118429 3.565605 5.173724 4.009502 4.097562 16 H 2.791140 2.865663 3.831365 2.814312 3.357868 6 7 8 9 10 6 H 0.000000 7 C 3.525405 0.000000 8 C 4.121760 1.353634 0.000000 9 H 4.347660 1.070020 2.066451 0.000000 10 H 5.173724 2.097875 1.070153 2.357239 0.000000 11 H 3.831365 2.110553 1.062863 3.025938 1.840620 12 C 2.103702 3.221108 3.129440 4.277493 4.145725 13 C 3.334497 3.129440 2.648891 4.152461 3.509289 14 H 2.369894 4.277493 4.152461 5.328524 5.139267 15 H 4.160555 4.145725 3.509288 5.139267 4.217932 16 H 3.740346 2.414267 1.851735 3.342240 2.635257 11 12 13 14 15 11 H 0.000000 12 C 2.414267 0.000000 13 C 1.851735 1.353634 0.000000 14 H 3.342240 1.070020 2.066451 0.000000 15 H 2.635256 2.097875 1.070153 2.357239 0.000000 16 H 1.374130 2.110553 1.062863 3.025938 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643069 1.194843 -0.427766 2 6 0 0.643069 1.194843 0.427766 3 1 0 -1.228981 2.068891 -0.230147 4 1 0 -0.318527 1.193827 -1.448097 5 1 0 0.318527 1.193827 1.448097 6 1 0 1.228981 2.068891 0.230147 7 6 0 -1.606456 0.002548 -0.114821 8 6 0 -1.266591 -1.207749 0.387174 9 1 0 -2.648635 0.172152 -0.288140 10 1 0 -2.030509 -1.934572 0.569887 11 1 0 -0.259338 -1.438152 0.636241 12 6 0 1.606456 0.002548 0.114820 13 6 0 1.266591 -1.207748 -0.387174 14 1 0 2.648635 0.172153 0.288140 15 1 0 2.030509 -1.934572 -0.569885 16 1 0 0.259339 -1.438152 -0.636241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311212 3.3585302 2.2093628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8094250022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 0.046686 0.000000 Ang= 5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. 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) = -231.627572162 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597001 0.031468498 0.002419265 2 6 0.000454786 0.015803634 0.027322418 3 1 0.000101412 -0.011476416 -0.006009247 4 1 -0.012103227 -0.002662557 0.008216133 5 1 0.012174534 0.005867229 -0.006199885 6 1 -0.000587573 -0.010373539 -0.007737831 7 6 0.028162296 0.022135131 0.015027602 8 6 -0.031750380 -0.023561182 -0.046021266 9 1 -0.005400632 -0.006270768 0.001612552 10 1 -0.001350340 0.003470868 -0.000638488 11 1 -0.014572727 0.024050417 -0.032375751 12 6 -0.027135601 0.024009188 0.014004504 13 6 0.030054299 -0.052670103 -0.001940416 14 1 0.005229302 -0.001429915 -0.006457529 15 1 0.001447163 0.000882054 0.003377252 16 1 0.014679686 -0.019242539 0.035400686 ------------------------------------------------------------------- Cartesian Forces: Max 0.052670103 RMS 0.018819105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216607 RMS 0.047380317 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)= 0.34560051 RMS(Int)= 0.02039785 Iteration 2 RMS(Cart)= 0.04638837 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113287 RMS(Int)= 0.00205892 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205892 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 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R9 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R10 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R11 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R12 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R13 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 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 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A14 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A15 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A16 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A17 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A18 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A19 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A20 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 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 0.10558 0.15656 0.00000 0.15176 1.32692 D10 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D11 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D12 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D13 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D14 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D15 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D16 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D17 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D18 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D19 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D20 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D21 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 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 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D27 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D28 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D29 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 Item Value Threshold Converged? Maximum Force 0.130217 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.090888 0.001800 NO RMS Displacement 0.379032 0.001200 NO Predicted change in Energy=-7.867600D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828740 1.058001 0.261297 2 6 0 2.378054 1.060685 0.202241 3 1 0 0.388661 0.568446 -0.584100 4 1 0 0.650037 0.501576 1.159461 5 1 0 2.556907 1.623821 -0.691701 6 1 0 2.785269 0.073180 0.118334 7 6 0 0.053075 2.446525 0.149066 8 6 0 0.365674 3.743910 0.364042 9 1 0 -0.933922 2.328415 -0.247019 10 1 0 -0.375566 4.490593 0.167431 11 1 0 1.331806 4.058426 0.644865 12 6 0 3.195170 1.535116 1.486565 13 6 0 2.928449 2.299692 2.568888 14 1 0 4.169761 1.095665 1.531856 15 1 0 3.689018 2.421701 3.312042 16 1 0 1.978656 2.719519 2.750083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550441 0.000000 3 H 1.071461 2.195066 0.000000 4 H 1.071561 2.053026 1.764311 0.000000 5 H 2.053026 1.071561 2.413852 2.884855 0.000000 6 H 2.195066 1.071461 2.546062 2.413852 1.764311 7 C 1.594444 2.707196 2.043852 2.271583 2.766389 8 C 2.727470 3.357909 3.314072 3.350565 3.226588 9 H 2.231437 3.574655 2.227181 2.797222 3.588882 10 H 3.638936 4.398625 4.065966 4.236537 4.189974 11 H 3.066390 3.205776 3.818355 3.657978 3.035553 12 C 2.707196 1.594444 3.619198 2.766389 2.271583 13 C 3.357909 2.727470 4.403302 3.226588 3.350565 14 H 3.574655 2.231437 4.364853 3.588882 2.797222 15 H 4.398626 3.638936 5.432019 4.189975 4.236537 16 H 3.205777 3.066390 4.274573 3.035553 3.657978 6 7 8 9 10 6 H 0.000000 7 C 3.619198 0.000000 8 C 4.403302 1.351717 0.000000 9 H 4.364853 1.070045 2.016425 0.000000 10 H 5.432018 2.088608 1.070340 2.271243 0.000000 11 H 4.274573 2.116410 1.054131 2.986958 1.824782 12 C 2.043852 3.534450 3.760967 4.547971 4.819244 13 C 3.314072 3.760968 3.676266 4.779965 4.635036 14 H 2.227181 4.547971 4.779965 5.543613 5.834997 15 H 4.065966 4.819244 4.635036 5.834997 5.539831 16 H 3.818355 3.247719 3.056842 4.197463 3.917800 11 12 13 14 15 11 H 0.000000 12 C 3.247719 0.000000 13 C 3.056842 1.351717 0.000000 14 H 4.197463 1.070045 2.016425 0.000000 15 H 3.917799 2.088608 1.070340 2.271243 0.000000 16 H 2.577408 2.116410 1.054131 2.986958 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627641 1.130678 -0.455011 2 6 0 0.627640 1.130678 0.455011 3 1 0 -1.233371 2.003374 -0.315285 4 1 0 -0.184395 1.126713 -1.430592 5 1 0 0.184395 1.126713 1.430592 6 1 0 1.233370 2.003374 0.315285 7 6 0 -1.754769 0.029982 -0.209447 8 6 0 -1.799588 -1.188292 0.374453 9 1 0 -2.720101 0.359408 -0.532879 10 1 0 -2.737668 -1.701543 0.421436 11 1 0 -0.966337 -1.622166 0.852614 12 6 0 1.754769 0.029983 0.209447 13 6 0 1.799588 -1.188292 -0.374453 14 1 0 2.720101 0.359409 0.532879 15 1 0 2.737668 -1.701544 -0.421434 16 1 0 0.966337 -1.622166 -0.852614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186203 2.3813288 1.7873177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047427443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 0.040642 0.000000 Ang= 4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.652176005 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267410 0.032008992 0.012016565 2 6 -0.000005494 0.024707331 0.023667005 3 1 0.008359476 -0.018526395 -0.004941721 4 1 -0.025079235 0.001929745 0.007954149 5 1 0.025282440 0.007202959 -0.002208233 6 1 -0.009043049 -0.012196210 -0.014387657 7 6 0.016244427 0.021398122 0.013882695 8 6 -0.003559343 -0.052466793 -0.012046829 9 1 -0.006759646 -0.010584211 0.002762661 10 1 0.000487292 0.002906173 -0.000139639 11 1 0.011969928 0.005433203 0.008861065 12 6 -0.015272632 0.022279020 0.013597169 13 6 0.001643272 -0.033651916 -0.042135593 14 1 0.006472949 -0.002301588 -0.010869895 15 1 -0.000397155 0.001146020 0.002689193 16 1 -0.011610642 0.010715548 0.001299065 ------------------------------------------------------------------- Cartesian Forces: Max 0.052466793 RMS 0.016525851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040824867 RMS 0.014947945 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=-3.28538663D-02 EMin= 2.36433983D-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)= 0.15333889 RMS(Int)= 0.00905964 Iteration 2 RMS(Cart)= 0.01103090 RMS(Int)= 0.00165282 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165215 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165215 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 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R9 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R10 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R11 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R12 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R13 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 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 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A14 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A15 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A16 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A17 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A18 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A19 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A20 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 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 1.13609 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 1.13609 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 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D11 2.67788 -0.00379 -0.01530 -0.05393 -0.06686 2.61102 D12 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D13 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D14 1.72506 0.00305 -0.04308 0.03148 -0.01331 1.71175 D15 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D16 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D17 2.67788 -0.00379 -0.01530 -0.05393 -0.06686 2.61102 D18 1.72506 0.00305 -0.04308 0.03148 -0.01331 1.71175 D19 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D20 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D21 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 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 -0.11916 -3.13366 D26 3.10475 0.00013 0.01009 0.01067 0.02130 3.12605 D27 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D28 0.04106 -0.00086 -0.01126 -0.03255 -0.04433 -0.00327 D29 -3.01450 -0.00480 -0.03484 -0.08380 -0.11916 -3.13366 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.573573 0.001800 NO RMS Displacement 0.154977 0.001200 NO Predicted change in Energy=-7.164428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823402 1.084935 0.274549 2 6 0 2.384513 1.084101 0.220667 3 1 0 0.496205 0.536787 -0.598193 4 1 0 0.486335 0.559071 1.158216 5 1 0 2.722300 1.642339 -0.642631 6 1 0 2.676510 0.050220 0.098064 7 6 0 0.061566 2.417994 0.148721 8 6 0 0.402653 3.646407 0.494704 9 1 0 -0.904413 2.300459 -0.310767 10 1 0 -0.284781 4.447507 0.301256 11 1 0 1.332140 3.884674 0.948387 12 6 0 3.185768 1.522741 1.461174 13 6 0 2.891008 2.376465 2.425184 14 1 0 4.138103 1.027073 1.534860 15 1 0 3.599607 2.526563 3.217085 16 1 0 1.978871 2.917933 2.462077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562040 0.000000 3 H 1.081297 2.129740 0.000000 4 H 1.082134 2.181223 1.756579 0.000000 5 H 2.181223 1.082134 2.485905 3.068560 0.000000 6 H 2.129740 1.081297 2.339926 2.485904 1.756579 7 C 1.540543 2.679651 2.070201 2.157568 2.882254 8 C 2.605117 3.250888 3.297409 3.158938 3.269645 9 H 2.192131 3.546686 2.270436 2.669180 3.700852 10 H 3.540575 4.294662 4.088114 4.055728 4.219293 11 H 2.924279 3.079005 3.781407 3.437884 3.080901 12 C 2.679651 1.540543 3.528009 2.882254 2.157568 13 C 3.250888 2.605117 4.273208 3.269645 3.158938 14 H 3.546686 2.192131 4.248968 3.700852 2.669180 15 H 4.294663 3.540575 5.305343 4.219293 4.055728 16 H 3.079005 2.924279 4.151315 3.080901 3.437884 6 7 8 9 10 6 H 0.000000 7 C 3.528009 0.000000 8 C 4.273208 1.321000 0.000000 9 H 4.248968 1.076132 2.041759 0.000000 10 H 5.305343 2.064497 1.073196 2.316966 0.000000 11 H 4.151315 2.098802 1.061388 3.016185 1.830298 12 C 2.070201 3.504946 3.631769 4.524842 4.684482 13 C 3.297409 3.631769 3.395794 4.679361 4.345794 14 H 2.270436 4.524842 4.679362 5.518589 5.725649 15 H 4.088114 4.684482 4.345794 5.725649 5.223079 16 H 3.781407 3.045917 2.624061 4.047625 3.483226 11 12 13 14 15 11 H 0.000000 12 C 3.045917 0.000000 13 C 2.624061 1.321000 0.000000 14 H 4.047625 1.076132 2.041759 0.000000 15 H 3.483226 2.064497 1.073196 2.316966 0.000000 16 H 1.908954 2.098802 1.061388 3.016185 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653543 1.099480 -0.427637 2 6 0 0.653544 1.099480 0.427637 3 1 0 -1.151174 2.034195 -0.208833 4 1 0 -0.403418 1.080352 -1.480294 5 1 0 0.403418 1.080352 1.480294 6 1 0 1.151174 2.034195 0.208833 7 6 0 -1.746810 0.052701 -0.140767 8 6 0 -1.664820 -1.177493 0.333512 9 1 0 -2.735115 0.415002 -0.364489 10 1 0 -2.568636 -1.739493 0.471433 11 1 0 -0.745404 -1.638187 0.596154 12 6 0 1.746810 0.052701 0.140767 13 6 0 1.664819 -1.177493 -0.333512 14 1 0 2.735115 0.415002 0.364489 15 1 0 2.568636 -1.739493 -0.471433 16 1 0 0.745404 -1.638187 -0.596154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788589 1.8899565 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7611276815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 -0.014592 0.000000 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723759. 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) = -231.675001001 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002977551 0.018868461 -0.004695704 2 6 -0.002468278 0.004020556 0.019096523 3 1 0.000388101 -0.008698578 0.001096525 4 1 -0.000452052 -0.001337731 0.001187753 5 1 0.000432912 0.000477614 -0.001728904 6 1 -0.000643053 -0.002760071 -0.008305827 7 6 0.006237994 -0.000301834 0.003305106 8 6 -0.005541738 -0.010715342 -0.006833862 9 1 -0.001374452 -0.002506211 0.000861069 10 1 0.002123432 0.002871982 0.001835867 11 1 0.004924528 0.004142592 -0.000777830 12 6 -0.006176924 0.003046711 -0.001578131 13 6 0.005059311 -0.010967424 -0.006808059 14 1 0.001310877 -0.000351321 -0.002658923 15 1 -0.001993602 0.002963673 0.001835711 16 1 -0.004804608 0.001246924 0.004168687 ------------------------------------------------------------------- Cartesian Forces: Max 0.019096523 RMS 0.005688336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415301 RMS 0.003683961 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 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260403D-02 EMin= 2.34646602D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253956 RMS(Int)= 0.03569089 Iteration 2 RMS(Cart)= 0.06953015 RMS(Int)= 0.00167560 Iteration 3 RMS(Cart)= 0.00273761 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107477 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 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R9 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R10 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R11 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R12 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R13 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 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 0.04032 1.88898 A2 1.91687 -0.00155 -0.00018 -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 1.87331 A6 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A7 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A8 1.84866 0.00227 0.00014 0.03740 0.04032 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 1.87331 A13 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A14 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A15 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A16 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A17 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A18 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A19 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A20 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 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 1.13609 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 1.13609 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 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D11 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D12 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D13 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D14 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D15 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D16 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D17 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D18 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D19 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D20 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D21 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 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 0.03063 0.03072 0.02745 D25 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D26 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D27 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D28 -0.00327 0.00105 0.00005 0.03063 0.03072 0.02745 D29 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.996092 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848124 1.074866 0.391116 2 6 0 2.361825 1.185581 0.161612 3 1 0 0.439731 0.413697 -0.359993 4 1 0 0.671203 0.615754 1.351352 5 1 0 2.543242 1.846781 -0.671479 6 1 0 2.733797 0.209861 -0.117141 7 6 0 0.113751 2.403764 0.273453 8 6 0 0.688664 3.604850 0.324841 9 1 0 -0.943367 2.335806 0.091043 10 1 0 0.101438 4.494899 0.211165 11 1 0 1.750002 3.722011 0.426720 12 6 0 3.135668 1.630655 1.395384 13 6 0 2.600470 2.214541 2.467025 14 1 0 4.186213 1.403207 1.391936 15 1 0 3.213366 2.478174 3.306549 16 1 0 1.545662 2.390824 2.549769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534999 0.000000 3 H 1.080784 2.135959 0.000000 4 H 1.078952 2.144385 1.738708 0.000000 5 H 2.144385 1.078952 2.564276 3.018576 0.000000 6 H 2.135959 1.080784 2.315873 2.564276 1.738708 7 C 1.522865 2.559359 2.113738 2.160926 2.665624 8 C 2.535871 2.946010 3.273290 3.160495 2.742794 9 H 2.211210 3.500327 2.410580 2.674658 3.602364 10 H 3.505217 4.007916 4.134837 4.083188 3.708638 11 H 2.796789 2.622611 3.644265 3.415785 2.313387 12 C 2.559359 1.522865 3.439537 2.665624 2.160926 13 C 2.946010 2.535871 3.987965 2.742794 3.160495 14 H 3.500327 2.211210 4.252589 3.602364 2.674658 15 H 4.007916 3.505217 5.039707 3.708638 4.083188 16 H 2.622611 2.796789 3.687659 2.313387 3.415785 6 7 8 9 10 6 H 0.000000 7 C 3.439537 0.000000 8 C 3.987965 1.332581 0.000000 9 H 4.252589 1.074890 2.080543 0.000000 10 H 5.039707 2.092098 1.072354 2.401609 0.000000 11 H 3.687659 2.106794 1.072634 3.047700 1.833461 12 C 2.113738 3.314878 3.321346 4.340169 4.337375 13 C 3.273290 3.321346 3.190128 4.268346 4.066214 14 H 2.410580 4.340169 4.268346 5.373514 5.257201 15 H 4.134837 4.337375 4.066214 5.257201 4.830390 16 H 3.644265 2.689266 2.675558 3.499089 3.461500 11 12 13 14 15 11 H 0.000000 12 C 2.689266 0.000000 13 C 2.675558 1.332581 0.000000 14 H 3.499089 1.074890 2.080543 0.000000 15 H 3.461500 2.092098 1.072354 2.401609 0.000000 16 H 2.514190 2.106794 1.072634 3.047700 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560539 1.043110 -0.524262 2 6 0 0.560539 1.043110 0.524262 3 1 0 -1.042558 2.010238 -0.503874 4 1 0 -0.124904 0.923710 -1.504111 5 1 0 0.124904 0.923710 1.504111 6 1 0 1.042558 2.010238 0.503874 7 6 0 -1.635452 -0.005012 -0.269071 8 6 0 -1.502794 -1.059632 0.534639 9 1 0 -2.578866 0.169524 -0.753733 10 1 0 -2.318199 -1.741265 0.677583 11 1 0 -0.608052 -1.233008 1.100255 12 6 0 1.635452 -0.005012 0.269071 13 6 0 1.502794 -1.059632 -0.534639 14 1 0 2.578866 0.169525 0.753733 15 1 0 2.318199 -1.741265 -0.677583 16 1 0 0.608052 -1.233008 -1.100255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137684 2.8405375 2.2430806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8665469814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004735 0.000000 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682781683 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002434770 0.009072222 -0.009420751 2 6 0.002533274 -0.004645054 0.012206147 3 1 -0.002284059 -0.003084987 -0.001989031 4 1 -0.003422709 -0.000984435 0.003680356 5 1 0.003462703 0.002781906 -0.002549463 6 1 0.002144242 -0.003198924 -0.001964542 7 6 0.011371593 0.014794928 0.001118121 8 6 -0.011449685 -0.017832191 -0.008984899 9 1 -0.001501994 -0.000188786 0.004188807 10 1 0.000502309 0.001492997 0.000131329 11 1 -0.003137467 0.002031563 0.003287018 12 6 -0.010869615 0.007766163 0.013076374 13 6 0.010693127 -0.016170904 -0.012408442 14 1 0.001578902 0.003645292 -0.002014125 15 1 -0.000451741 0.000779795 0.001298632 16 1 0.003265890 0.003740415 0.000344469 ------------------------------------------------------------------- Cartesian Forces: Max 0.017832191 RMS 0.006917005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187060 RMS 0.006138569 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=-5.60337055D-03 EMin= 2.36824127D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039397 RMS(Int)= 0.00144389 Iteration 2 RMS(Cart)= 0.00169938 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 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 -0.00760 -0.00169 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 -0.00760 -0.00169 2.87611 R8 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R9 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R10 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R11 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R12 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R13 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 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 1.87331 -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 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A13 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A14 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A15 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A16 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A17 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A18 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A19 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A20 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 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 0.08782 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 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D11 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D12 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D13 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D14 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D15 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D16 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D17 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D18 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D19 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D20 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D21 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 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 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D27 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D28 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D29 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.110869 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-3.424619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838234 1.087691 0.346035 2 6 0 2.371212 1.150185 0.192493 3 1 0 0.434191 0.418199 -0.407459 4 1 0 0.621809 0.631992 1.304818 5 1 0 2.592186 1.810293 -0.637685 6 1 0 2.738524 0.168856 -0.092640 7 6 0 0.105566 2.416937 0.233316 8 6 0 0.646347 3.618992 0.288811 9 1 0 -0.959863 2.335652 0.108668 10 1 0 0.043076 4.503598 0.214713 11 1 0 1.696771 3.766873 0.447754 12 6 0 3.143462 1.599920 1.424471 13 6 0 2.642486 2.186837 2.494523 14 1 0 4.203046 1.418496 1.383835 15 1 0 3.272035 2.483272 3.311682 16 1 0 1.600706 2.427478 2.580021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541916 0.000000 3 H 1.085921 2.155875 0.000000 4 H 1.083405 2.136868 1.735743 0.000000 5 H 2.136868 1.083405 2.578346 3.007341 0.000000 6 H 2.155875 1.085921 2.339067 2.578346 1.735743 7 C 1.521973 2.596051 2.124510 2.144913 2.703690 8 C 2.539209 3.013213 3.282512 3.155162 2.813553 9 H 2.201568 3.536725 2.426191 2.614367 3.667437 10 H 3.509693 4.082413 4.150971 4.063569 3.805054 11 H 2.815217 2.714238 3.679554 3.423095 2.410011 12 C 2.596051 1.521973 3.477439 2.703690 2.144913 13 C 3.013213 2.539209 4.052919 2.813553 3.155162 14 H 3.536725 2.201568 4.291106 3.667437 2.614367 15 H 4.082413 3.509693 5.113697 3.805054 4.063569 16 H 2.714238 2.815217 3.784574 2.410011 3.423095 6 7 8 9 10 6 H 0.000000 7 C 3.477439 0.000000 8 C 4.052919 1.319265 0.000000 9 H 4.291106 1.075771 2.063813 0.000000 10 H 5.113697 2.087679 1.073291 2.391051 0.000000 11 H 3.784574 2.097676 1.072625 3.036623 1.825316 12 C 2.124510 3.363805 3.406166 4.371489 4.416702 13 C 3.282512 3.406166 3.301637 4.323352 4.161952 14 H 2.426191 4.371489 4.323352 5.396559 5.309430 15 H 4.150971 4.416702 4.161952 5.309430 4.909084 16 H 3.679554 2.782549 2.753208 3.559850 3.511576 11 12 13 14 15 11 H 0.000000 12 C 2.782549 0.000000 13 C 2.753208 1.319265 0.000000 14 H 3.559850 1.075771 2.063813 0.000000 15 H 3.511576 2.087679 1.073291 2.391051 0.000000 16 H 2.519875 2.097676 1.072624 3.036623 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588675 1.049549 -0.497833 2 6 0 0.588675 1.049549 0.497833 3 1 0 -1.065785 2.024909 -0.481572 4 1 0 -0.178024 0.928778 -1.493095 5 1 0 0.178024 0.928778 1.493095 6 1 0 1.065785 2.024909 0.481572 7 6 0 -1.662394 -0.001532 -0.255426 8 6 0 -1.564139 -1.058516 0.527894 9 1 0 -2.576837 0.153685 -0.800388 10 1 0 -2.373992 -1.756313 0.623649 11 1 0 -0.666887 -1.288067 1.068974 12 6 0 1.662394 -0.001532 0.255426 13 6 0 1.564139 -1.058516 -0.527894 14 1 0 2.576837 0.153685 0.800388 15 1 0 2.373992 -1.756313 -0.623649 16 1 0 0.666887 -1.288067 -1.068974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386923 2.7333392 2.1569218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339895947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001424 0.000000 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723881. 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) = -231.685999133 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104440 0.001461497 0.001596197 2 6 0.000182947 0.002066934 0.000623741 3 1 0.000879980 0.000624789 -0.001061624 4 1 -0.004004213 -0.000469661 0.002005912 5 1 0.004026627 0.001476985 -0.001372146 6 1 -0.000880731 -0.000658536 0.001040394 7 6 0.003467312 0.000991709 0.001876164 8 6 -0.001288213 -0.003073756 0.000235940 9 1 -0.000547429 -0.001188656 -0.000257487 10 1 -0.000066079 0.000181089 -0.001079459 11 1 -0.000928257 0.000633308 -0.001889390 12 6 -0.003395632 0.002229955 0.000150774 13 6 0.001194077 -0.001157291 -0.002897936 14 1 0.000503997 -0.000763364 -0.000970641 15 1 0.000050161 -0.000896577 0.000629302 16 1 0.000909896 -0.001458425 0.001370260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026627 RMS 0.001617189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388421 RMS 0.002009104 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 0.20708 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=-1.54218185D-03 EMin= 2.33597731D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559829 RMS(Int)= 0.00097348 Iteration 2 RMS(Cart)= 0.00208416 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 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 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R9 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R10 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R11 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R12 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R13 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R14 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R15 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 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 0.00984 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 0.00984 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 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A14 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A15 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A16 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A17 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A18 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A19 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A20 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 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 1.34396 D10 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D11 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D12 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D13 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D14 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D15 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D16 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D17 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D18 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D19 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D20 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D21 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 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 -0.01145 -0.00852 D25 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D26 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D27 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D28 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D29 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.167541 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835840 1.099557 0.343795 2 6 0 2.373938 1.153220 0.204108 3 1 0 0.436576 0.455587 -0.435209 4 1 0 0.589586 0.619173 1.288063 5 1 0 2.623641 1.788625 -0.642628 6 1 0 2.736777 0.160090 -0.046883 7 6 0 0.104111 2.425733 0.259010 8 6 0 0.639970 3.626977 0.260027 9 1 0 -0.965080 2.335977 0.172180 10 1 0 0.035421 4.509550 0.168785 11 1 0 1.695828 3.784650 0.359095 12 6 0 3.145712 1.626830 1.421242 13 6 0 2.648536 2.164148 2.514055 14 1 0 4.209543 1.475705 1.356520 15 1 0 3.278953 2.444212 3.336780 16 1 0 1.600437 2.355238 2.634413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545360 0.000000 3 H 1.086718 2.156105 0.000000 4 H 1.087682 2.155012 1.737769 0.000000 5 H 2.155012 1.087682 2.569682 3.038513 0.000000 6 H 2.156105 1.086718 2.351391 2.569682 1.737769 7 C 1.517023 2.602771 2.115171 2.135017 2.750797 8 C 2.536382 3.021465 3.253066 3.179038 2.851188 9 H 2.191232 3.542453 2.422689 2.570914 3.720540 10 H 3.507043 4.090826 4.118294 4.085941 3.841966 11 H 2.819492 2.721815 3.646819 3.479511 2.418346 12 C 2.602771 1.517023 3.486781 2.750797 2.135017 13 C 3.021465 2.536382 4.063263 2.851188 3.179038 14 H 3.542453 2.191232 4.299560 3.720540 2.570914 15 H 4.090826 3.507043 5.124611 3.841966 4.085941 16 H 2.721815 2.819492 3.792865 2.418346 3.479511 6 7 8 9 10 6 H 0.000000 7 C 3.486781 0.000000 8 C 4.063263 1.315345 0.000000 9 H 4.299560 1.076459 2.061694 0.000000 10 H 5.124611 2.086900 1.073657 2.392788 0.000000 11 H 3.792865 2.095288 1.072153 3.035460 1.821716 12 C 2.115171 3.352665 3.409949 4.354498 4.421835 13 C 3.253066 3.409949 3.354825 4.309538 4.222508 14 H 2.422689 4.354498 4.309538 5.377680 5.295113 15 H 4.118294 4.421835 4.222508 5.295113 4.982199 16 H 3.646819 2.808292 2.859638 3.555959 3.629003 11 12 13 14 15 11 H 0.000000 12 C 2.808292 0.000000 13 C 2.859638 1.315345 0.000000 14 H 3.555959 1.076459 2.061694 0.000000 15 H 3.629003 2.086900 1.073657 2.392788 0.000000 16 H 2.688753 2.095288 1.072153 3.035460 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592959 1.045357 -0.495413 2 6 0 0.592959 1.045357 0.495413 3 1 0 -1.086218 2.012609 -0.449878 4 1 0 -0.201053 0.953765 -1.505895 5 1 0 0.201053 0.953765 1.505895 6 1 0 1.086218 2.012609 0.449878 7 6 0 -1.652989 -0.018017 -0.278777 8 6 0 -1.588037 -1.045216 0.540231 9 1 0 -2.547380 0.124304 -0.860649 10 1 0 -2.406832 -1.732141 0.642444 11 1 0 -0.720227 -1.251277 1.135174 12 6 0 1.652989 -0.018017 0.278777 13 6 0 1.588037 -1.045216 -0.540231 14 1 0 2.547380 0.124304 0.860649 15 1 0 2.406832 -1.732141 -0.642444 16 1 0 0.720227 -1.251277 -1.135174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459891 2.6958899 2.1551488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858629489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002488 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723851. 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) = -231.686991166 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174735 -0.000168153 0.004047046 2 6 -0.001098116 0.003611760 -0.001880470 3 1 0.001250150 0.000306852 -0.000651775 4 1 -0.000772819 -0.000160316 -0.000417163 5 1 0.000758798 -0.000469865 0.000020681 6 1 -0.001252554 -0.000414853 0.000583825 7 6 0.000420348 -0.001012690 -0.001480749 8 6 0.001245825 0.001546091 -0.001417946 9 1 -0.000409410 -0.000627002 0.000441061 10 1 -0.000518451 -0.000285750 0.000560914 11 1 -0.000317323 0.000090127 -0.000660642 12 6 -0.000482013 -0.001758796 -0.000262954 13 6 -0.001224097 -0.000569669 0.002032257 14 1 0.000397981 0.000113351 -0.000764228 15 1 0.000520223 0.000365408 -0.000510791 16 1 0.000306722 -0.000566494 0.000360936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047046 RMS 0.001154324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700240 RMS 0.000952431 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 9.7469D-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=-9.74328778D-04 EMin= 1.94877420D-03 Quartic linear search produced a step of 0.42600. Iteration 1 RMS(Cart)= 0.07413360 RMS(Int)= 0.00271953 Iteration 2 RMS(Cart)= 0.00344559 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 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 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R9 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R10 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R11 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R12 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R13 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R14 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R15 2.02607 -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 1.90187 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 1.90187 A12 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A13 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A14 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A15 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A16 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A17 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A18 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A19 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A20 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 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 -0.05395 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 -2.85793 D4 -2.96365 -0.00025 -0.02411 -0.02556 -0.04979 -3.01344 D5 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 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 -2.85793 D9 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D10 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D11 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D12 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D13 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D14 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D15 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D16 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D17 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D18 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D19 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D20 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D21 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 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 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D27 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D28 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D29 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.296671 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837062 1.113199 0.347487 2 6 0 2.373226 1.162484 0.214827 3 1 0 0.449158 0.492171 -0.455319 4 1 0 0.567783 0.612208 1.276802 5 1 0 2.644980 1.774771 -0.644465 6 1 0 2.724966 0.158184 -0.004955 7 6 0 0.109423 2.439889 0.274534 8 6 0 0.650344 3.635687 0.184346 9 1 0 -0.963875 2.353431 0.298774 10 1 0 0.044806 4.520599 0.129184 11 1 0 1.711034 3.788575 0.202104 12 6 0 3.141167 1.647109 1.427383 13 6 0 2.636929 2.100043 2.554884 14 1 0 4.211434 1.597371 1.317454 15 1 0 3.269133 2.413602 3.364073 16 1 0 1.582219 2.215945 2.706238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542669 0.000000 3 H 1.086574 2.144866 0.000000 4 H 1.089554 2.165691 1.740323 0.000000 5 H 2.165691 1.089554 2.549995 3.059014 0.000000 6 H 2.144866 1.086574 2.343859 2.549995 1.740323 7 C 1.514889 2.600026 2.107538 2.134257 2.777768 8 C 2.534645 3.014297 3.214241 3.215852 2.851055 9 H 2.187218 3.544241 2.455527 2.516818 3.774704 10 H 3.505096 4.087274 4.090646 4.106830 3.859924 11 H 2.818262 2.708323 3.590379 3.542782 2.375782 12 C 2.600026 1.514889 3.482149 2.777768 2.134257 13 C 3.014297 2.534645 4.053754 2.851055 3.215852 14 H 3.544241 2.187218 4.303360 3.774704 2.516818 15 H 4.087274 3.505096 5.121710 3.859924 4.106830 16 H 2.708323 2.818262 3.775006 2.375782 3.542782 6 7 8 9 10 6 H 0.000000 7 C 3.482149 0.000000 8 C 4.053754 1.315546 0.000000 9 H 4.303360 1.077047 2.064698 0.000000 10 H 5.121710 2.086781 1.073679 2.396417 0.000000 11 H 3.775006 2.095080 1.071800 3.037124 1.821399 12 C 2.107538 3.339017 3.421079 4.315555 4.419243 13 C 3.214241 3.421079 3.453140 4.256763 4.296768 14 H 2.455527 4.315555 4.256763 5.328523 5.226666 15 H 4.090646 4.419243 4.296768 5.226666 5.029933 16 H 3.590378 2.851748 3.040395 3.506762 3.783685 11 12 13 14 15 11 H 0.000000 12 C 2.851748 0.000000 13 C 3.040394 1.315546 0.000000 14 H 3.506762 1.077047 2.064698 0.000000 15 H 3.783685 2.086781 1.073679 2.396417 0.000000 16 H 2.959805 2.095080 1.071800 3.037124 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583847 1.032073 -0.504064 2 6 0 0.583847 1.032073 0.504064 3 1 0 -1.087705 1.992370 -0.436253 4 1 0 -0.189700 0.966316 -1.517697 5 1 0 0.189700 0.966316 1.517697 6 1 0 1.087705 1.992370 0.436253 7 6 0 -1.639374 -0.038112 -0.315772 8 6 0 -1.630346 -1.012238 0.568344 9 1 0 -2.471616 0.042357 -0.994689 10 1 0 -2.435195 -1.720334 0.628397 11 1 0 -0.809449 -1.171047 1.238913 12 6 0 1.639374 -0.038112 0.315772 13 6 0 1.630346 -1.012238 -0.568344 14 1 0 2.471616 0.042357 0.994689 15 1 0 2.435195 -1.720334 -0.628397 16 1 0 0.809449 -1.171047 -1.238913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673072 2.6366698 2.1658584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451806079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007089 0.000000 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723767. 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) = -231.687546295 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442430 0.000168863 0.001459789 2 6 -0.000407466 0.001402600 -0.000471091 3 1 0.000278607 -0.000919421 -0.000240289 4 1 0.000971458 0.000554791 -0.001752445 5 1 -0.000988226 -0.001308419 0.001278294 6 1 -0.000312528 -0.000605144 -0.000718904 7 6 0.000171002 0.000240684 0.001008296 8 6 0.000326989 0.000830604 0.001570186 9 1 -0.000066983 -0.000121267 -0.000970443 10 1 -0.000271657 -0.000298498 -0.000426031 11 1 0.000116223 0.000011701 -0.001461653 12 6 -0.000142991 0.001018128 -0.000216300 13 6 -0.000268804 0.001784497 0.000075122 14 1 0.000043613 -0.000929078 0.000309607 15 1 0.000253409 -0.000521627 -0.000089954 16 1 -0.000145074 -0.001308414 0.000645815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784497 RMS 0.000803121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044581 RMS 0.000670007 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 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08787675D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625561 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050202 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 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 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R9 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R10 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R11 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R12 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R13 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 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 0.00515 0.00505 1.87372 A6 1.90187 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 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A12 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A13 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A14 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A15 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A16 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A17 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A18 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A19 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A20 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 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 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D4 -3.01344 -0.00035 -0.00067 -0.02085 -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 -0.01722 -0.86294 D7 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D8 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D9 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D10 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D11 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D12 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D13 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D14 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D15 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D16 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D17 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D18 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D19 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D20 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D21 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 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 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D27 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D28 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D29 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.120092 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839395 1.120654 0.350580 2 6 0 2.371194 1.168569 0.220252 3 1 0 0.455959 0.500728 -0.457064 4 1 0 0.571035 0.610996 1.272787 5 1 0 2.641612 1.770732 -0.643753 6 1 0 2.718408 0.160528 0.003648 7 6 0 0.112484 2.448058 0.285528 8 6 0 0.649728 3.642007 0.163711 9 1 0 -0.960536 2.359862 0.326001 10 1 0 0.039723 4.523376 0.102342 11 1 0 1.710481 3.797286 0.138553 12 6 0 3.138588 1.660646 1.430045 13 6 0 2.637332 2.084160 2.569502 14 1 0 4.208848 1.624793 1.311526 15 1 0 3.273762 2.390452 3.378097 16 1 0 1.581775 2.162425 2.741596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538079 0.000000 3 H 1.087944 2.138433 0.000000 4 H 1.087306 2.158538 1.737177 0.000000 5 H 2.158538 1.087306 2.534728 3.050476 0.000000 6 H 2.138433 1.087944 2.333810 2.534728 1.737177 7 C 1.514805 2.596753 2.112230 2.135356 2.778277 8 C 2.535372 3.014057 3.207887 3.228509 2.849784 9 H 2.185405 3.539885 2.464960 2.510109 3.776635 10 H 3.504228 4.087100 4.082632 4.118124 3.860509 11 H 2.822783 2.711710 3.577134 3.568931 2.363457 12 C 2.596753 1.514805 3.478950 2.778277 2.135356 13 C 3.014057 2.535372 4.052870 2.849784 3.228509 14 H 3.539885 2.185405 4.298327 3.776635 2.510109 15 H 4.087100 3.504228 5.120501 3.860509 4.118124 16 H 2.711710 2.822783 3.776258 2.363457 3.568931 6 7 8 9 10 6 H 0.000000 7 C 3.478950 0.000000 8 C 4.052870 1.314908 0.000000 9 H 4.298327 1.077399 2.064748 0.000000 10 H 5.120501 2.084657 1.073631 2.394021 0.000000 11 H 3.776258 2.096572 1.072354 3.039023 1.822073 12 C 2.112230 3.329751 3.424006 4.302399 4.422779 13 C 3.207887 3.424006 3.487878 4.248996 4.334077 14 H 2.464960 4.302399 4.248996 5.313579 5.219723 15 H 4.082632 4.422780 4.334077 5.219723 5.073356 16 H 3.577134 2.876225 3.115023 3.512468 3.862340 11 12 13 14 15 11 H 0.000000 12 C 2.876225 0.000000 13 C 3.115023 1.314908 0.000000 14 H 3.512468 1.077399 2.064748 0.000000 15 H 3.862340 2.084657 1.073631 2.394021 0.000000 16 H 3.076551 2.096572 1.072354 3.039023 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578527 1.027372 -0.506684 2 6 0 0.578527 1.027372 0.506684 3 1 0 -1.082080 1.989228 -0.436773 4 1 0 -0.175599 0.972716 -1.515096 5 1 0 0.175599 0.972716 1.515096 6 1 0 1.082080 1.989228 0.436773 7 6 0 -1.631399 -0.047638 -0.332189 8 6 0 -1.647870 -1.003288 0.570831 9 1 0 -2.449009 0.025655 -1.029992 10 1 0 -2.458701 -1.704998 0.624119 11 1 0 -0.854575 -1.141274 1.279059 12 6 0 1.631399 -0.047638 0.332189 13 6 0 1.647870 -1.003288 -0.570831 14 1 0 2.449009 0.025655 1.029992 15 1 0 2.458701 -1.704998 -0.624119 16 1 0 0.854575 -1.141274 -1.279059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773297 2.6170471 2.1674094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893392228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003633 0.000000 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554810 -0.000363498 0.000538227 2 6 0.000553624 0.000310200 -0.000571763 3 1 -0.000226242 0.000213261 0.000169962 4 1 0.000168882 0.000322751 -0.000285534 5 1 -0.000164201 -0.000112397 0.000417878 6 1 0.000236286 0.000238151 0.000114048 7 6 -0.000736878 -0.001440294 -0.000328632 8 6 0.000808268 0.001262650 0.000041932 9 1 0.000144443 0.000268517 -0.000054466 10 1 -0.000063163 -0.000075223 0.000095723 11 1 -0.000300878 -0.000108532 -0.000276889 12 6 0.000683866 -0.000942298 -0.001170398 13 6 -0.000766615 0.000609402 0.001135898 14 1 -0.000136875 0.000071603 0.000268458 15 1 0.000062640 0.000051735 -0.000110508 16 1 0.000291655 -0.000306027 0.000016064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440294 RMS 0.000513886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174048 RMS 0.000294776 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 3.7678D-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=-1.35272420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472464 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 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 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R9 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R10 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R11 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R12 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R13 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 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 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A14 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A15 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A16 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A17 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A18 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A19 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A20 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 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 -0.00316 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 -0.00316 0.01023 0.00708 -2.86014 D9 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D10 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D11 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D12 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D13 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D14 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D15 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D16 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D17 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D18 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D19 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D20 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D21 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 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 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D27 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D28 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 D29 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.060559 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839058 1.122529 0.355081 2 6 0 2.371680 1.173424 0.219987 3 1 0 0.451136 0.499908 -0.448030 4 1 0 0.574476 0.618738 1.280384 5 1 0 2.638572 1.781035 -0.639997 6 1 0 2.723382 0.168161 -0.001099 7 6 0 0.111832 2.450140 0.286748 8 6 0 0.651453 3.642569 0.148486 9 1 0 -0.960632 2.366619 0.341418 10 1 0 0.042211 4.524328 0.087079 11 1 0 1.711864 3.793647 0.106507 12 6 0 3.139330 1.662624 1.431380 13 6 0 2.635321 2.070738 2.576636 14 1 0 4.209469 1.641604 1.310938 15 1 0 3.271001 2.377188 3.385615 16 1 0 1.579635 2.132017 2.752221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539406 0.000000 3 H 1.087717 2.142045 0.000000 4 H 1.086275 2.159180 1.736879 0.000000 5 H 2.159180 1.086275 2.542246 3.049473 0.000000 6 H 2.142045 1.087717 2.339424 2.542246 1.736879 7 C 1.515281 2.596415 2.111500 2.134335 2.773260 8 C 2.535444 3.010144 3.205039 3.229654 2.834723 9 H 2.187883 3.541577 2.470006 2.508646 3.776289 10 H 3.504144 4.083215 4.080382 4.118363 3.846477 11 H 2.821072 2.704404 3.570107 3.570950 2.338090 12 C 2.596415 1.515281 3.480011 2.773260 2.134335 13 C 3.010144 2.535444 4.048058 2.834723 3.229654 14 H 3.541577 2.187883 4.303777 3.776289 2.508646 15 H 4.083215 3.504144 5.115921 3.846477 4.118363 16 H 2.704404 2.821072 3.765488 2.338090 3.570950 6 7 8 9 10 6 H 0.000000 7 C 3.480011 0.000000 8 C 4.048058 1.316128 0.000000 9 H 4.303777 1.077100 2.064967 0.000000 10 H 5.115921 2.084939 1.073521 2.392925 0.000000 11 H 3.765488 2.097045 1.071941 3.038721 1.822639 12 C 2.111500 3.331082 3.428633 4.300386 4.425906 13 C 3.205039 3.428633 3.507462 4.244364 4.352266 14 H 2.470006 4.300386 4.244364 5.309949 5.212865 15 H 4.080382 4.425906 4.352266 5.212865 5.090740 16 H 3.570107 2.886903 3.150035 3.509982 3.897411 11 12 13 14 15 11 H 0.000000 12 C 2.886903 0.000000 13 C 3.150035 1.316128 0.000000 14 H 3.509982 1.077100 2.064967 0.000000 15 H 3.897411 2.084939 1.073521 2.392925 0.000000 16 H 3.127028 2.097045 1.071941 3.038721 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574797 1.023129 -0.511909 2 6 0 0.574797 1.023129 0.511909 3 1 0 -1.079155 1.984937 -0.451276 4 1 0 -0.164485 0.961789 -1.515839 5 1 0 0.164485 0.961789 1.515839 6 1 0 1.079155 1.984937 0.451276 7 6 0 -1.630423 -0.050303 -0.340219 8 6 0 -1.656863 -0.995956 0.574785 9 1 0 -2.438810 0.011464 -1.049331 10 1 0 -2.467471 -1.697989 0.624897 11 1 0 -0.874123 -1.121424 1.296335 12 6 0 1.630423 -0.050303 0.340219 13 6 0 1.656863 -0.995956 -0.574785 14 1 0 2.438810 0.011464 1.049331 15 1 0 2.467471 -1.697989 -0.624897 16 1 0 0.874123 -1.121424 -1.296335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884444 2.6017258 2.1693021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080803750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001783 0.000000 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221430 0.000243430 -0.000014158 2 6 0.000228747 0.000085421 0.000221061 3 1 0.000092748 -0.000070477 0.000062897 4 1 0.000030185 -0.000161740 0.000106299 5 1 -0.000033186 0.000026831 -0.000191178 6 1 -0.000093668 0.000029167 -0.000088889 7 6 0.000611494 0.000268885 -0.000199102 8 6 -0.000348574 -0.000415527 0.000010521 9 1 0.000014190 -0.000028717 -0.000051929 10 1 0.000056919 0.000075565 0.000099532 11 1 -0.000071395 0.000119445 -0.000068920 12 6 -0.000606483 -0.000043689 0.000340785 13 6 0.000335295 -0.000181256 -0.000386005 14 1 -0.000016136 -0.000058759 -0.000003107 15 1 -0.000052475 0.000124170 0.000026139 16 1 0.000073769 -0.000012748 0.000136053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611494 RMS 0.000203226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488708 RMS 0.000139795 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 0.24394 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=-2.81584063D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18753 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217704 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 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 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R9 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R10 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R11 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R12 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R13 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 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 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A14 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A15 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A16 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A17 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A18 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A19 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A20 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 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 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D11 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D12 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D13 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D14 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D15 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D16 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D17 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D18 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D19 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D20 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D21 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 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 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D27 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D28 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 D29 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.007342 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839244 1.123022 0.355148 2 6 0 2.371512 1.173704 0.220405 3 1 0 0.452031 0.499065 -0.447307 4 1 0 0.574561 0.619412 1.280721 5 1 0 2.638516 1.781633 -0.639535 6 1 0 2.722476 0.168476 -0.002154 7 6 0 0.112425 2.450183 0.284643 8 6 0 0.650211 3.643298 0.147956 9 1 0 -0.960037 2.365493 0.337626 10 1 0 0.039928 4.524486 0.088116 11 1 0 1.710268 3.796767 0.105706 12 6 0 3.138697 1.660765 1.432343 13 6 0 2.636574 2.070536 2.577498 14 1 0 4.208762 1.637719 1.311577 15 1 0 3.273308 2.378118 3.385262 16 1 0 1.581313 2.132593 2.755348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539016 0.000000 3 H 1.087746 2.141352 0.000000 4 H 1.086446 2.158829 1.736542 0.000000 5 H 2.158829 1.086446 2.542174 3.049270 0.000000 6 H 2.141352 1.087746 2.337172 2.542174 1.736542 7 C 1.514791 2.595573 2.111385 2.134822 2.771678 8 C 2.535834 3.011149 3.206215 3.229980 2.835365 9 H 2.186653 3.540243 2.468524 2.508629 3.774297 10 H 3.504307 4.084302 4.081730 4.117978 3.847776 11 H 2.823087 2.707556 3.572650 3.572965 2.340469 12 C 2.595573 1.514791 3.478621 2.771678 2.134822 13 C 3.011149 2.535834 4.048605 2.835365 3.229980 14 H 3.540243 2.186653 4.301539 3.774297 2.508629 15 H 4.084302 3.504307 5.116545 3.847776 4.117978 16 H 2.707556 2.823087 3.768381 2.340469 3.572965 6 7 8 9 10 6 H 0.000000 7 C 3.478621 0.000000 8 C 4.048605 1.315834 0.000000 9 H 4.301539 1.077105 2.064379 0.000000 10 H 5.116545 2.084853 1.073554 2.392371 0.000000 11 H 3.768381 2.097238 1.071941 3.038563 1.822065 12 C 2.111385 3.331473 3.431129 4.300543 4.428342 13 C 3.206215 3.431129 3.510256 4.247310 4.354477 14 H 2.468524 4.300543 4.247310 5.309870 5.216269 15 H 4.081730 4.428342 4.354477 5.216269 5.092428 16 H 3.572650 2.891864 3.153994 3.515407 3.900147 11 12 13 14 15 11 H 0.000000 12 C 2.891864 0.000000 13 C 3.153994 1.315834 0.000000 14 H 3.515407 1.077105 2.064379 0.000000 15 H 3.900147 2.084853 1.073554 2.392371 0.000000 16 H 3.131566 2.097238 1.071941 3.038563 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574410 1.022606 -0.512051 2 6 0 0.574410 1.022606 0.512051 3 1 0 -1.077477 1.985183 -0.452368 4 1 0 -0.163385 0.960972 -1.515855 5 1 0 0.163385 0.960972 1.515855 6 1 0 1.077477 1.985183 0.452368 7 6 0 -1.630757 -0.049296 -0.339572 8 6 0 -1.658776 -0.996334 0.573530 9 1 0 -2.439085 0.014358 -1.048593 10 1 0 -2.469293 -1.698699 0.621126 11 1 0 -0.877759 -1.123674 1.296617 12 6 0 1.630757 -0.049296 0.339572 13 6 0 1.658776 -0.996334 -0.573530 14 1 0 2.439085 0.014358 1.048593 15 1 0 2.469293 -1.698699 -0.621126 16 1 0 0.877759 -1.123674 -1.296617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910305 2.5998157 2.1674656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991384392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136449 -0.000026006 -0.000204097 2 6 0.000131431 -0.000199512 0.000062208 3 1 0.000028067 -0.000013246 0.000041308 4 1 -0.000009525 0.000039545 0.000066814 5 1 0.000012118 0.000077002 0.000006513 6 1 -0.000027641 0.000032393 -0.000029261 7 6 0.000048116 0.000010062 0.000055345 8 6 -0.000041729 -0.000035309 -0.000052355 9 1 -0.000027541 0.000038322 0.000020759 10 1 -0.000005219 0.000000184 -0.000024143 11 1 -0.000011153 0.000022185 0.000045063 12 6 -0.000046651 0.000055754 -0.000013932 13 6 0.000039524 -0.000063780 -0.000009983 14 1 0.000029159 0.000034398 0.000024992 15 1 0.000004737 -0.000021841 0.000010515 16 1 0.000012756 0.000049847 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204097 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149083 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 4.1498D-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 0.05129 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 0.31887 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=-2.50289952D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202244 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 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 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R9 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R10 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R11 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R12 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R13 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 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 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A14 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A15 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A16 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A17 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A18 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A19 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A20 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 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 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D11 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D12 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D13 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D14 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D15 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D16 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D17 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D18 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D19 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D20 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D21 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 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 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D27 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D28 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D29 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005711 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839221 1.123310 0.355759 2 6 0 2.371556 1.174378 0.220400 3 1 0 0.452023 0.497556 -0.445189 4 1 0 0.575329 0.621542 1.282608 5 1 0 2.637854 1.784279 -0.638417 6 1 0 2.722478 0.169732 -0.004431 7 6 0 0.111994 2.450193 0.283662 8 6 0 0.649233 3.643535 0.146492 9 1 0 -0.960532 2.365315 0.335456 10 1 0 0.038424 4.524253 0.085093 11 1 0 1.709224 3.797842 0.105967 12 6 0 3.139108 1.659871 1.432768 13 6 0 2.637530 2.069288 2.578326 14 1 0 4.209207 1.635671 1.312346 15 1 0 3.274742 2.375246 3.386331 16 1 0 1.582396 2.133260 2.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 1.087662 2.141425 0.000000 4 H 1.086490 2.158784 1.736624 0.000000 5 H 2.158784 1.086490 2.543787 3.048985 0.000000 6 H 2.141425 1.087662 2.335958 2.543787 1.736624 7 C 1.514819 2.595636 2.111785 2.134605 2.770134 8 C 2.536025 3.011410 3.207205 3.229344 2.833289 9 H 2.186802 3.540392 2.468450 2.509325 3.772853 10 H 3.504418 4.084540 4.082469 4.117458 3.845512 11 H 2.823548 2.708199 3.574384 3.571987 2.338995 12 C 2.595636 1.514819 3.478236 2.770134 2.134605 13 C 3.011410 2.536025 4.048262 2.833289 3.229344 14 H 3.540392 2.186802 4.301241 3.772853 2.509325 15 H 4.084540 3.504418 5.116054 3.845512 4.117458 16 H 2.708199 2.823548 3.768562 2.338995 3.571987 6 7 8 9 10 6 H 0.000000 7 C 3.478236 0.000000 8 C 4.048262 1.315867 0.000000 9 H 4.301241 1.077126 2.064194 0.000000 10 H 5.116054 2.084842 1.073555 2.391988 0.000000 11 H 3.768562 2.097350 1.071930 3.038486 1.821999 12 C 2.111785 3.332938 3.433498 4.302185 4.431157 13 C 3.207205 3.433498 3.513601 4.250194 4.358717 14 H 2.468450 4.302185 4.250194 5.311582 5.219721 15 H 4.082469 4.431157 4.358717 5.219721 5.098054 16 H 3.574384 2.894113 3.156297 3.518558 3.903257 11 12 13 14 15 11 H 0.000000 12 C 2.894113 0.000000 13 C 3.156297 1.315867 0.000000 14 H 3.518558 1.077126 2.064194 0.000000 15 H 3.903257 2.084842 1.073555 2.391988 0.000000 16 H 3.132183 2.097350 1.071930 3.038486 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573968 1.021918 -0.512645 2 6 0 0.573968 1.021918 0.512645 3 1 0 -1.075714 1.985213 -0.454988 4 1 0 -0.161789 0.958030 -1.515883 5 1 0 0.161789 0.958030 1.515883 6 1 0 1.075714 1.985213 0.454988 7 6 0 -1.631426 -0.048893 -0.339953 8 6 0 -1.660647 -0.995856 0.573236 9 1 0 -2.439982 0.015553 -1.048672 10 1 0 -2.472227 -1.696983 0.620994 11 1 0 -0.879461 -1.124823 1.295836 12 6 0 1.631426 -0.048893 0.339953 13 6 0 1.660647 -0.995856 -0.573236 14 1 0 2.439982 0.015553 1.048672 15 1 0 2.472227 -1.696983 -0.620994 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730930587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000218 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052474 0.000008581 -0.000015348 2 6 0.000052403 -0.000011795 0.000013328 3 1 -0.000024464 0.000019182 0.000003239 4 1 -0.000017756 -0.000000273 0.000014507 5 1 0.000018026 0.000012389 -0.000006883 6 1 0.000025123 0.000010432 0.000015393 7 6 0.000021763 0.000036216 -0.000055068 8 6 -0.000029996 -0.000060970 0.000039405 9 1 -0.000013585 0.000001026 0.000016860 10 1 -0.000006522 -0.000000522 -0.000006255 11 1 0.000010123 0.000003736 -0.000004435 12 6 -0.000021697 -0.000033270 0.000056917 13 6 0.000028822 0.000008198 -0.000072610 14 1 0.000013946 0.000015202 -0.000006648 15 1 0.000006375 -0.000006071 0.000002108 16 1 -0.000010086 -0.000002060 0.000005490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072610 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 0.000111560 RMS 0.000022002 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=-5.94095950D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037428 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 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 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R9 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R10 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R11 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R12 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R13 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 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 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A14 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A15 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A16 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A17 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A18 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A19 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A20 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 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 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D11 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D12 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D13 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D14 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D15 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D16 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D17 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D18 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D19 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D20 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D21 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 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 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D27 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D28 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D29 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536226D-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(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3159 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3159 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3997 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.4042 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0235 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3371 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.1794 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3997 -DE/DX = 0.0 ! ! A8 A(1,2,6) 107.9834 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.4042 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0235 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.1794 -DE/DX = 0.0 ! ! A12 A(6,2,12) 107.3371 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1088 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.9985 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8822 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1751 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5626 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2548 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1088 -DE/DX = 0.0 ! ! A20 A(2,12,14) 113.9985 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1751 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 72.1885 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -42.7715 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -163.4988 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -172.8515 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 72.1885 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -48.5387 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -48.5387 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -163.4988 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 75.774 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -1.5644 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 177.2335 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -122.6355 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 56.1624 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 122.8611 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -58.341 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -1.5644 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 177.2335 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 122.8611 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -58.341 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -122.6355 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 56.1624 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.6773 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -2.3561 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0685 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 178.898 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 178.6773 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -2.3561 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0685 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839221 1.123310 0.355759 2 6 0 2.371556 1.174378 0.220400 3 1 0 0.452023 0.497556 -0.445189 4 1 0 0.575329 0.621542 1.282608 5 1 0 2.637854 1.784279 -0.638417 6 1 0 2.722478 0.169732 -0.004431 7 6 0 0.111994 2.450193 0.283662 8 6 0 0.649233 3.643535 0.146492 9 1 0 -0.960532 2.365315 0.335456 10 1 0 0.038424 4.524253 0.085093 11 1 0 1.709224 3.797842 0.105967 12 6 0 3.139108 1.659871 1.432768 13 6 0 2.637530 2.069288 2.578326 14 1 0 4.209207 1.635671 1.312346 15 1 0 3.274742 2.375246 3.386331 16 1 0 1.582396 2.133260 2.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539149 0.000000 3 H 1.087662 2.141425 0.000000 4 H 1.086490 2.158784 1.736624 0.000000 5 H 2.158784 1.086490 2.543787 3.048985 0.000000 6 H 2.141425 1.087662 2.335958 2.543787 1.736624 7 C 1.514819 2.595636 2.111785 2.134605 2.770134 8 C 2.536025 3.011410 3.207205 3.229344 2.833289 9 H 2.186802 3.540392 2.468450 2.509325 3.772853 10 H 3.504418 4.084540 4.082469 4.117458 3.845512 11 H 2.823548 2.708199 3.574384 3.571987 2.338995 12 C 2.595636 1.514819 3.478236 2.770134 2.134605 13 C 3.011410 2.536025 4.048262 2.833289 3.229344 14 H 3.540392 2.186802 4.301241 3.772853 2.509325 15 H 4.084540 3.504418 5.116054 3.845512 4.117458 16 H 2.708199 2.823548 3.768562 2.338995 3.571987 6 7 8 9 10 6 H 0.000000 7 C 3.478236 0.000000 8 C 4.048262 1.315867 0.000000 9 H 4.301241 1.077126 2.064194 0.000000 10 H 5.116054 2.084842 1.073555 2.391988 0.000000 11 H 3.768562 2.097350 1.071930 3.038486 1.821999 12 C 2.111785 3.332938 3.433498 4.302185 4.431157 13 C 3.207205 3.433498 3.513601 4.250194 4.358717 14 H 2.468450 4.302185 4.250194 5.311582 5.219721 15 H 4.082469 4.431157 4.358717 5.219721 5.098054 16 H 3.574384 2.894113 3.156297 3.518558 3.903257 11 12 13 14 15 11 H 0.000000 12 C 2.894113 0.000000 13 C 3.156297 1.315867 0.000000 14 H 3.518558 1.077126 2.064194 0.000000 15 H 3.903257 2.084842 1.073555 2.391988 0.000000 16 H 3.132183 2.097350 1.071930 3.038486 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573968 1.021918 -0.512645 2 6 0 0.573968 1.021918 0.512645 3 1 0 -1.075714 1.985213 -0.454988 4 1 0 -0.161789 0.958030 -1.515883 5 1 0 0.161789 0.958030 1.515883 6 1 0 1.075714 1.985213 0.454988 7 6 0 -1.631426 -0.048893 -0.339953 8 6 0 -1.660647 -0.995856 0.573236 9 1 0 -2.439982 0.015553 -1.048672 10 1 0 -2.472227 -1.696983 0.620994 11 1 0 -0.879461 -1.124823 1.295836 12 6 0 1.631426 -0.048893 0.339953 13 6 0 1.660647 -0.995856 -0.573236 14 1 0 2.439982 0.015553 1.048672 15 1 0 2.472227 -1.696983 -0.620994 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -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 0.390280 0.382916 -0.042191 -0.041988 2 C 0.257304 5.429769 -0.041988 -0.042191 0.382916 0.390280 3 H 0.390280 -0.041988 0.506690 -0.028477 -0.001064 -0.003295 4 H 0.382916 -0.042191 -0.028477 0.509656 0.003381 -0.001064 5 H -0.042191 0.382916 -0.001064 0.003381 0.509656 -0.028477 6 H -0.041988 0.390280 -0.003295 -0.001064 -0.028477 0.506690 7 C 0.268280 -0.072174 -0.050645 -0.048593 -0.002282 0.003276 8 C -0.069816 -0.003172 0.001054 0.000876 0.002151 -0.000034 9 H -0.042417 0.002274 -0.000821 -0.000361 0.000023 -0.000028 10 H 0.002537 0.000014 -0.000058 -0.000053 -0.000044 0.000000 11 H -0.002900 -0.001321 0.000025 0.000042 0.000036 0.000093 12 C -0.072174 0.268280 0.003276 -0.002282 -0.048593 -0.050645 13 C -0.003172 -0.069816 -0.000034 0.002151 0.000876 0.001054 14 H 0.002274 -0.042417 -0.000028 0.000023 -0.000361 -0.000821 15 H 0.000014 0.002537 0.000000 -0.000044 -0.000053 -0.000058 16 H -0.001321 -0.002900 0.000093 0.000036 0.000042 0.000025 7 8 9 10 11 12 1 C 0.268280 -0.069816 -0.042417 0.002537 -0.002900 -0.072174 2 C -0.072174 -0.003172 0.002274 0.000014 -0.001321 0.268280 3 H -0.050645 0.001054 -0.000821 -0.000058 0.000025 0.003276 4 H -0.048593 0.000876 -0.000361 -0.000053 0.000042 -0.002282 5 H -0.002282 0.002151 0.000023 -0.000044 0.000036 -0.048593 6 H 0.003276 -0.000034 -0.000028 0.000000 0.000093 -0.050645 7 C 5.255862 0.548284 0.403811 -0.052350 -0.049626 0.003953 8 C 0.548284 5.202859 -0.044973 0.397001 0.396640 -0.001534 9 H 0.403811 -0.044973 0.465880 -0.002727 0.002265 -0.000068 10 H -0.052350 0.397001 -0.002727 0.468710 -0.021470 0.000007 11 H -0.049626 0.396640 0.002265 -0.021470 0.455065 0.001306 12 C 0.003953 -0.001534 -0.000068 0.000007 0.001306 5.255862 13 C -0.001534 -0.002597 0.000024 0.000034 0.001269 0.548284 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403811 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052350 16 H 0.001306 0.001269 0.000027 0.000010 0.000022 -0.049626 13 14 15 16 1 C -0.003172 0.002274 0.000014 -0.001321 2 C -0.069816 -0.042417 0.002537 -0.002900 3 H -0.000034 -0.000028 0.000000 0.000093 4 H 0.002151 0.000023 -0.000044 0.000036 5 H 0.000876 -0.000361 -0.000053 0.000042 6 H 0.001054 -0.000821 -0.000058 0.000025 7 C -0.001534 -0.000068 0.000007 0.001306 8 C -0.002597 0.000024 0.000034 0.001269 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001269 0.000027 0.000010 0.000022 12 C 0.548284 0.403811 -0.052350 -0.049626 13 C 5.202859 -0.044973 0.397001 0.396640 14 H -0.044973 0.465880 -0.002727 0.002265 15 H 0.397001 -0.002727 0.468710 -0.021470 16 H 0.396640 0.002265 -0.021470 0.455065 Mulliken charges: 1 1 C -0.457396 2 C -0.457396 3 H 0.224993 4 H 0.223983 5 H 0.223983 6 H 0.224993 7 C -0.207508 8 C -0.428067 9 H 0.217092 10 H 0.208387 11 H 0.218517 12 C -0.207508 13 C -0.428067 14 H 0.217092 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 8 C -0.001163 12 C 0.009583 13 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= 3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= 19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= -4.3252 ZZXY= 0.0000 N-N= 2.237730930587D+02 E-N=-9.858041605709D+02 KE= 2.312702644037D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.8392213765,1.1233100904,0.3557589887|C,2.371555717 ,1.1743781343,0.2203998543|H,0.4520232451,0.4975555934,-0.4451894913|H ,0.5753286642,0.6215418713,1.2826083095|H,2.6378543674,1.7842791309,-0 .6384168761|H,2.7224776575,0.1697317691,-0.0044312457|C,0.1119940924,2 .4501931971,0.2836615971|C,0.6492332951,3.6435349921,0.1464919639|H,-0 .9605321296,2.3653152843,0.3354560546|H,0.0384243932,4.5242527589,0.08 50933983|H,1.7092242858,3.7978422817,0.1059665612|C,3.1391081154,1.659 8710141,1.4327679154|C,2.6375300756,2.0692881182,2.5783259516|H,4.2092 073701,1.6356711268,1.3123462684|H,3.2747423384,2.3752456911,3.3863306 415|H,1.5823957558,2.1332595463,2.7561831186||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dipole=-0.0 033758,-0.15172,-0.0954559|Quadrupole=1.4731782,-0.3953576,-1.0778206, 0.2653218,-0.4712445,0.7342028|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:25:56 2015.