Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2700. 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 10-Mar-2014 ****************************************** %chk=C:\Users\hs3911\Documents\react_anti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06137 1.08306 0.37847 C -1.44087 -0.28605 0.04363 H -1.66472 1.82555 -0.28205 H -1.8269 1.34324 1.38952 H -1.83752 -1.02854 0.70415 H -1.67533 -0.54624 -0.96742 C 0.08797 -0.21207 0.21332 C 0.89275 -0.99323 -0.54739 H 0.51479 0.4561 0.93184 H 1.95499 -0.94182 -0.4295 H 0.46593 -1.6614 -1.26591 C -3.5902 1.00907 0.20878 C -4.28605 2.11419 -0.15328 H -4.10304 0.08512 0.37675 H -5.34829 2.06278 -0.27117 H -3.77321 3.03814 -0.32124 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(1,12) 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(2,7) 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(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 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(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 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(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 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) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 30.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -2.061368 1.083058 0.378465 2 6 0 -1.440867 -0.286054 0.043634 3 1 0 -1.664717 1.825546 -0.282049 4 1 0 -1.826904 1.343241 1.389520 5 1 0 -1.837517 -1.028542 0.704149 6 1 0 -1.675331 -0.546236 -0.967420 7 6 0 0.087967 -0.212068 0.213319 8 6 0 0.892750 -0.993227 -0.547393 9 1 0 0.514792 0.456102 0.931838 10 1 0 1.954992 -0.941820 -0.429496 11 1 0 0.465926 -1.661400 -1.265909 12 6 0 -3.590202 1.009073 0.208781 13 6 0 -4.286046 2.114189 -0.153276 14 1 0 -4.103038 0.085121 0.376745 15 1 0 -5.348288 2.062784 -0.271175 16 1 0 -3.773210 3.038141 -0.321238 --------------------------------------------------------------------- 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 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.727598 2.509019 3.815302 4.075197 3.003658 9 H 2.708485 2.272510 2.845902 2.545589 2.790944 10 H 4.569910 3.490808 4.558767 4.778395 3.959267 11 H 4.077160 2.691159 4.203144 4.619117 3.096367 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 2.640315 3.003658 4.075197 14 H 2.272510 2.708485 3.067328 2.790944 2.545589 15 H 3.490808 4.569910 3.691218 3.959267 4.778395 16 H 2.691159 4.077159 2.432625 3.096367 4.619117 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432625 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 3.815302 4.967682 6.052379 5.193724 6.954571 14 H 2.845902 4.204707 5.193724 4.665845 6.197126 15 H 4.558767 5.912914 6.954571 6.197126 7.898773 16 H 4.203143 5.075264 6.170434 5.159853 6.975967 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.170435 1.355200 0.000000 14 H 5.159853 1.070000 2.105120 0.000000 15 H 6.975967 2.105120 1.070000 2.425200 0.000000 16 H 6.399091 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444560 -0.628702 0.204111 2 6 0 0.444560 0.628702 0.204111 3 1 0 -1.062325 -0.628702 -0.669540 4 1 0 -1.062324 -0.628702 1.077762 5 1 0 1.062324 0.628702 1.077762 6 1 0 1.062325 0.628702 -0.669540 7 6 0 -0.444560 1.886107 0.204111 8 6 0 -0.005885 3.026184 -0.382708 9 1 0 -1.408680 1.859609 0.667435 10 1 0 -0.623651 3.899835 -0.382710 11 1 0 0.958237 3.052683 -0.846029 12 6 0 0.444560 -1.886107 0.204111 13 6 0 0.005885 -3.026184 -0.382708 14 1 0 1.408680 -1.859609 0.667435 15 1 0 0.623651 -3.899835 -0.382710 16 1 0 -0.958237 -3.052683 -0.846029 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999504 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228528561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423480 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.235495 0.390349 0.385055 -0.047788 -0.043420 2 C 0.235495 5.451894 -0.043420 -0.047788 0.385055 0.390349 3 H 0.390349 -0.043420 0.482023 -0.022764 0.003161 -0.001327 4 H 0.385055 -0.047788 -0.022764 0.500974 -0.001736 0.003161 5 H -0.047788 0.385055 0.003161 -0.001736 0.500974 -0.022764 6 H -0.043420 0.390349 -0.001327 0.003161 -0.022764 0.482023 7 C -0.079922 0.277474 0.000213 -0.000954 -0.046700 -0.044266 8 C 0.002988 -0.085221 0.000156 0.000064 -0.001315 -0.000123 9 H -0.002079 -0.032732 0.000480 0.001798 0.001077 0.001708 10 H -0.000073 0.002660 -0.000003 0.000001 -0.000060 0.000062 11 H 0.000022 -0.001515 0.000007 0.000001 0.000265 0.001594 12 C 0.277474 -0.079922 -0.044266 -0.046700 -0.000954 0.000213 13 C -0.085221 0.002988 -0.000123 -0.001315 0.000064 0.000156 14 H -0.032732 -0.002079 0.001708 0.001077 0.001798 0.000480 15 H 0.002660 -0.000073 0.000062 -0.000060 0.000001 -0.000003 16 H -0.001515 0.000022 0.001594 0.000265 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474 2 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922 3 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044266 4 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700 5 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954 6 H -0.044266 -0.000123 0.001708 0.000062 0.001594 0.000213 7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623 8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070 9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011 10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000 11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000 12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279 14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C -0.085221 -0.032732 0.002660 -0.001515 2 C 0.002988 -0.002079 -0.000073 0.000022 3 H -0.000123 0.001708 0.000062 0.001594 4 H -0.001315 0.001077 -0.000060 0.000265 5 H 0.000064 0.001798 0.000001 0.000001 6 H 0.000156 0.000480 -0.000003 0.000007 7 C -0.000070 0.000011 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken charges: 1 1 C -0.453186 2 C -0.453186 3 H 0.232151 4 H 0.228921 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 C 0.007886 7 C -0.000132 8 C -0.007755 12 C -0.000132 13 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1187 YY= -39.5961 ZZ= -40.8261 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0616 YY= -0.4158 ZZ= -1.6458 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0820 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2509 XYZ= -5.7013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.8282 YYYY= -1078.6485 ZZZZ= -82.5186 XXXY= 19.7037 XXXZ= 0.0000 YYYX= -2.2150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.4085 XXZZ= -28.8837 YYZZ= -217.7134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4255 N-N= 2.110228528561D+02 E-N=-9.601092207235D+02 KE= 2.311245368484D+02 Symmetry A KE= 1.168878141369D+02 Symmetry B KE= 1.142367227115D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027790486 -0.023900320 -0.006477554 2 6 0.027237289 0.022255237 0.012179066 3 1 0.003106742 0.007717902 -0.003859302 4 1 0.003290151 0.003021439 0.010338664 5 1 -0.004914733 -0.007852576 0.006405044 6 1 -0.001972328 -0.004344414 -0.007832500 7 6 0.014131914 -0.042937578 -0.040927555 8 6 -0.025145698 0.034775272 0.033496732 9 1 -0.002534133 0.002276845 0.003721734 10 1 0.002724940 -0.003908979 -0.003345199 11 1 0.003556223 -0.002372373 -0.003036273 12 6 -0.008820070 0.058733792 -0.013818804 13 6 0.020545496 -0.048455226 0.013915113 14 1 0.001946173 -0.004025304 0.002338055 15 1 -0.002284198 0.005219646 -0.001197294 16 1 -0.003077281 0.003796637 -0.001899926 ------------------------------------------------------------------- Cartesian Forces: Max 0.058733792 RMS 0.018669677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847573 RMS 0.009129281 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241036D-02 EMin= 2.36824629D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859846 RMS(Int)= 0.00198807 Iteration 2 RMS(Cart)= 0.00257179 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 1.66D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R3 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A3 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A4 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D2 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D3 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D4 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D5 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D6 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D8 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D9 3.14159 -0.00047 0.00000 -0.00706 -0.00701 3.13459 D10 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D11 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D12 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D13 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D15 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D18 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D19 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D20 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D21 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D22 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D23 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D24 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D25 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.160816 0.001800 NO RMS Displacement 0.048376 0.001200 NO Predicted change in Energy=-8.187810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075725 1.083430 0.378204 2 6 0 -1.426691 -0.286967 0.045770 3 1 0 -1.668685 1.838149 -0.281905 4 1 0 -1.828500 1.351583 1.400412 5 1 0 -1.837455 -1.041447 0.709071 6 1 0 -1.670811 -0.557198 -0.973252 7 6 0 0.090349 -0.268238 0.193215 8 6 0 0.906559 -0.983469 -0.548175 9 1 0 0.494290 0.371002 0.955858 10 1 0 1.969049 -0.945906 -0.403633 11 1 0 0.529928 -1.623491 -1.322494 12 6 0 -3.591850 1.067423 0.221329 13 6 0 -4.298979 2.107038 -0.161532 14 1 0 -4.091516 0.143517 0.445277 15 1 0 -5.366905 2.053307 -0.250038 16 1 0 -3.824118 3.039173 -0.399612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552335 0.000000 3 H 1.082139 2.163804 0.000000 4 H 1.085328 2.163643 1.758544 0.000000 5 H 2.163643 1.085328 3.050015 2.490909 0.000000 6 H 2.163804 1.082139 2.493121 3.050015 1.758544 7 C 2.559903 1.524304 2.785104 2.786239 2.140185 8 C 3.744899 2.506381 3.829400 4.090233 3.018882 9 H 2.728775 2.225163 2.891892 2.560180 2.737326 10 H 4.592349 3.488154 4.582454 4.791077 3.966953 11 H 4.124224 2.736203 4.230801 4.671988 3.173411 12 C 1.524304 2.559903 2.132095 2.140185 2.786239 13 C 2.506381 3.744899 2.646741 3.018882 4.090233 14 H 2.225163 2.728775 3.044779 2.737326 2.560180 15 H 3.488154 4.592349 3.704611 3.966953 4.791077 16 H 2.736203 4.124224 2.470264 3.173411 4.671988 6 7 8 9 10 6 H 0.000000 7 C 2.132095 0.000000 8 C 2.646741 1.314311 0.000000 9 H 3.044779 1.073974 2.065592 0.000000 10 H 3.704611 2.084460 1.072934 2.399454 0.000000 11 H 2.470264 2.080220 1.072870 3.028227 1.836980 12 C 2.785104 3.917062 5.003397 4.209641 5.947073 13 C 3.829400 5.003397 6.066165 5.218985 6.976192 14 H 2.891892 4.209641 5.218985 4.619747 6.215943 15 H 4.582454 5.947073 6.976192 6.215943 7.926860 16 H 4.230801 5.158824 6.211524 5.254054 7.031476 11 12 13 14 15 11 H 0.000000 12 C 5.158824 0.000000 13 C 6.211524 1.314311 0.000000 14 H 5.254054 1.073974 2.065592 0.000000 15 H 7.031476 2.084460 1.072934 2.399454 0.000000 16 H 6.445919 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550246 -0.547417 0.206763 2 6 0 0.550246 0.547417 0.206763 3 1 0 -1.171576 -0.425819 -0.670840 4 1 0 -1.171705 -0.422216 1.087700 5 1 0 1.171705 0.422216 1.087700 6 1 0 1.171576 0.425819 -0.670840 7 6 0 -0.026595 1.958351 0.201834 8 6 0 0.550246 2.982753 -0.385759 9 1 0 -0.957668 2.101996 0.717479 10 1 0 0.112380 3.961836 -0.356472 11 1 0 1.476106 2.865062 -0.914893 12 6 0 0.026595 -1.958351 0.201834 13 6 0 -0.550246 -2.982753 -0.385759 14 1 0 0.957668 -2.101996 0.717479 15 1 0 -0.112380 -3.961836 -0.356472 16 1 0 -1.476106 -2.865062 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799238 1.2947871 1.2732420 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483158977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995416 0.000000 0.000000 0.095637 Ang= 10.98 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587663 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004653403 -0.004719438 -0.002601043 2 6 0.004793316 0.005135508 0.001159030 3 1 0.002305794 0.001818799 0.001233773 4 1 0.001129948 0.000153238 0.000732508 5 1 -0.001232715 -0.000458844 0.000326660 6 1 -0.002391974 -0.002075081 -0.000345553 7 6 -0.006420572 0.001197258 -0.000530888 8 6 -0.000108025 0.001700740 0.000246884 9 1 -0.000930046 0.000671040 0.002768011 10 1 0.000268281 -0.001684666 -0.001364932 11 1 0.002350747 -0.001462459 -0.001743012 12 6 0.006465570 -0.001063444 0.000067118 13 6 0.000149469 -0.001577498 -0.000674017 14 1 0.000456819 -0.002078310 0.002109291 15 1 -0.000107579 0.002162559 -0.000291343 16 1 -0.002075629 0.002280598 -0.001092487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465570 RMS 0.002354373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871723 RMS 0.001852886 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57019978D-03 EMin= 2.34631536D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253932 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 2.11D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R2 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R3 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A2 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A3 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A4 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A7 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A8 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A12 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A13 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D2 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D3 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D4 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D5 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D6 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D7 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D8 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D9 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D10 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D11 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D12 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D13 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D14 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D15 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D16 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D17 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D18 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D19 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D20 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D21 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D22 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D23 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D24 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D25 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.462586 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057158 1.080787 0.407022 2 6 0 -1.450192 -0.298995 0.067800 3 1 0 -1.628685 1.831402 -0.249144 4 1 0 -1.784783 1.341388 1.427655 5 1 0 -1.885780 -1.044953 0.729314 6 1 0 -1.716285 -0.566732 -0.949588 7 6 0 0.055347 -0.313732 0.224391 8 6 0 0.889035 -0.907996 -0.600789 9 1 0 0.436975 0.193826 1.094575 10 1 0 1.948375 -0.910455 -0.428838 11 1 0 0.548341 -1.418841 -1.483188 12 6 0 -3.565319 1.087726 0.277460 13 6 0 -4.268545 2.069955 -0.241968 14 1 0 -4.068904 0.217497 0.664215 15 1 0 -5.340294 2.035510 -0.286019 16 1 0 -3.803187 2.951519 -0.644402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545082 0.000000 3 H 1.085157 2.161227 0.000000 4 H 1.088022 2.156853 1.753891 0.000000 5 H 2.156853 1.088022 3.049081 2.488474 0.000000 6 H 2.161227 1.085157 2.499868 3.049081 1.753891 7 C 2.537856 1.513732 2.767996 2.751971 2.134854 8 C 3.694726 2.507962 3.737228 4.040249 3.080183 9 H 2.734982 2.204210 2.958748 2.522707 2.657665 10 H 4.550604 3.488665 4.510590 4.738547 4.007511 11 H 4.075495 2.766541 4.101998 4.640618 3.310574 12 C 1.513732 2.537856 2.140307 2.134854 2.751971 13 C 2.507962 3.694726 2.650626 3.080183 4.040249 14 H 2.204210 2.734982 3.064895 2.657665 2.522707 15 H 3.488665 4.550604 3.717399 4.007511 4.738547 16 H 2.766541 4.075495 2.477771 3.310574 4.640618 6 7 8 9 10 6 H 0.000000 7 C 2.140307 0.000000 8 C 2.650626 1.314956 0.000000 9 H 3.064895 1.077254 2.071866 0.000000 10 H 3.717399 2.089579 1.073207 2.413411 0.000000 11 H 2.477771 2.092878 1.075018 3.042690 1.824885 12 C 2.767996 3.882798 4.959385 4.181518 5.906979 13 C 3.737228 4.959385 5.966371 5.239096 6.896945 14 H 2.958748 4.181518 5.239096 4.526446 6.218897 15 H 4.510590 5.906979 6.896945 6.218897 7.862811 16 H 4.101998 5.128836 6.075748 5.348634 6.931217 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 C 6.075748 1.314956 0.000000 14 H 5.348634 1.077254 2.071866 0.000000 15 H 6.931217 2.089579 1.073207 2.413411 0.000000 16 H 6.224099 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273628 -0.722459 0.232759 2 6 0 0.273628 0.722459 0.232759 3 1 0 -0.899100 -0.868305 -0.641930 4 1 0 -0.899805 -0.859347 1.111938 5 1 0 0.899805 0.859347 1.111938 6 1 0 0.899100 0.868305 -0.641930 7 6 0 -0.835664 1.752340 0.246886 8 6 0 -0.835664 2.863750 -0.455878 9 1 0 -1.661696 1.536537 0.903829 10 1 0 -1.637180 3.574296 -0.389031 11 1 0 -0.033691 3.111867 -1.127401 12 6 0 0.835664 -1.752340 0.246886 13 6 0 0.835664 -2.863750 -0.455878 14 1 0 1.661696 -1.536537 0.903829 15 1 0 1.637180 -3.574296 -0.389031 16 1 0 0.033691 -3.111867 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937489 1.3154423 1.3105110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453771902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974315 0.000000 0.000000 -0.225188 Ang= -26.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652115 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848531 0.001256553 -0.001544666 2 6 0.001172624 -0.000292772 -0.001795594 3 1 -0.000059399 0.000167514 0.001121388 4 1 -0.000136286 -0.000479252 -0.000123763 5 1 0.000131359 0.000464601 0.000174540 6 1 -0.000132194 -0.000737269 0.000853264 7 6 -0.002373334 -0.000148459 0.001498855 8 6 0.000980972 0.000206562 -0.001521332 9 1 -0.000035801 -0.000909789 0.000419015 10 1 0.000180157 0.000293362 -0.000265283 11 1 0.000065982 0.000046221 0.000324633 12 6 0.002058640 -0.000787368 0.001744527 13 6 -0.000683302 0.000678642 -0.001546599 14 1 -0.000085851 0.000548024 0.000834788 15 1 -0.000114907 -0.000099324 -0.000407215 16 1 -0.000120130 -0.000207245 0.000233442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373334 RMS 0.000884206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448620 RMS 0.000506105 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698888D-03 EMin= 1.28323721D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709832 RMS(Int)= 0.03593890 Iteration 2 RMS(Cart)= 0.06572643 RMS(Int)= 0.00202375 Iteration 3 RMS(Cart)= 0.00318539 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R2 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R3 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R9 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A2 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A3 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A4 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A7 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A8 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A12 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A13 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D2 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D3 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D4 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D5 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D6 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D7 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D8 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D9 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D10 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D11 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D12 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D13 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D14 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D15 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D16 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D17 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D18 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D19 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D20 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D21 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D22 -3.11234 -0.00051 0.01611 -0.04587 -0.02976 3.14108 D23 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D24 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D25 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D26 -3.11234 -0.00051 0.01611 -0.04587 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.779225 0.001800 NO RMS Displacement 0.217013 0.001200 NO Predicted change in Energy=-1.876770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025047 1.078099 0.470909 2 6 0 -1.493233 -0.328812 0.116567 3 1 0 -1.569614 1.811577 -0.186956 4 1 0 -1.717205 1.324473 1.485969 5 1 0 -1.963416 -1.057951 0.774669 6 1 0 -1.786399 -0.579744 -0.897969 7 6 0 0.001869 -0.417834 0.271259 8 6 0 0.846536 -0.761840 -0.678033 9 1 0 0.373859 -0.163715 1.251172 10 1 0 1.905819 -0.807534 -0.508821 11 1 0 0.523596 -1.006493 -1.674110 12 6 0 -3.526421 1.148471 0.380855 13 6 0 -4.205570 1.984688 -0.375753 14 1 0 -4.053007 0.434616 0.994289 15 1 0 -5.278993 1.988334 -0.399233 16 1 0 -3.723833 2.701569 -1.016318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545245 0.000000 3 H 1.085447 2.163151 0.000000 4 H 1.088951 2.158420 1.748637 0.000000 5 H 2.158420 1.088951 3.051883 2.498502 0.000000 6 H 2.163151 1.085447 2.504186 3.051883 1.748637 7 C 2.527066 1.505718 2.765826 2.732467 2.127326 8 C 3.598810 2.508669 3.563904 3.950744 3.177082 9 H 2.811701 2.191032 3.122031 2.577282 2.547463 10 H 4.468466 3.489103 4.363711 4.653058 4.084242 11 H 3.929658 2.780895 3.812437 4.521139 3.490615 12 C 1.505718 2.527066 2.142711 2.127326 2.732467 13 C 2.508669 3.598810 2.648372 3.177082 3.950744 14 H 2.191032 2.811701 3.075484 2.547463 2.577282 15 H 3.489103 4.468466 3.719650 4.084242 4.653058 16 H 2.780895 3.929658 2.473982 3.490615 4.521139 6 7 8 9 10 6 H 0.000000 7 C 2.142711 0.000000 8 C 2.648372 1.316418 0.000000 9 H 3.075484 1.078510 2.074370 0.000000 10 H 3.719650 2.094138 1.073686 2.420534 0.000000 11 H 2.473982 2.098375 1.075320 3.047945 1.818797 12 C 2.765826 3.861885 4.888076 4.206122 5.841807 13 C 3.563904 4.888076 5.758347 5.313538 6.720364 14 H 3.122031 4.206122 5.313538 4.474498 6.269760 15 H 4.363711 5.841807 6.720364 6.269760 7.710409 16 H 3.812437 5.026867 5.744381 5.490213 6.653145 11 12 13 14 15 11 H 0.000000 12 C 5.026867 0.000000 13 C 5.744381 1.316418 0.000000 14 H 5.490213 1.078510 2.074370 0.000000 15 H 6.653145 2.094138 1.073686 2.420534 0.000000 16 H 5.676537 2.098375 1.075320 3.047945 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409109 -0.655420 0.285742 2 6 0 0.409109 0.655420 0.285742 3 1 0 -1.052251 -0.678606 -0.588344 4 1 0 -1.057964 -0.664335 1.160226 5 1 0 1.057964 0.664335 1.160226 6 1 0 1.052251 0.678606 -0.588344 7 6 0 -0.479585 1.870438 0.319525 8 6 0 -0.479585 2.838950 -0.572069 9 1 0 -1.163729 1.910763 1.152294 10 1 0 -1.138460 3.683275 -0.495902 11 1 0 0.172010 2.833051 -1.427466 12 6 0 0.479585 -1.870438 0.319525 13 6 0 0.479585 -2.838950 -0.572069 14 1 0 1.163729 -1.910763 1.152294 15 1 0 1.138460 -3.683275 -0.495902 16 1 0 -0.172010 -2.833051 -1.427466 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129516 1.3832622 1.3538268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139719027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 0.071411 Ang= 8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267175 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284155 0.004539232 0.000882621 2 6 -0.002168944 -0.004196620 -0.002070042 3 1 -0.000903182 -0.000881287 -0.000069378 4 1 -0.000089823 -0.000918820 -0.000523955 5 1 0.000134245 0.001050920 0.000066124 6 1 0.000854781 0.000737353 0.000568224 7 6 0.002235295 0.000641833 0.000988754 8 6 0.000494297 0.000901959 -0.001350621 9 1 0.000378878 -0.001148104 -0.000747428 10 1 -0.000252806 0.000320627 0.000972680 11 1 -0.001250426 -0.000350060 0.001024364 12 6 -0.002339487 -0.000951676 0.000085097 13 6 -0.000199697 -0.000025883 -0.001685672 14 1 -0.000298441 0.001387305 -0.000081593 15 1 0.000092135 -0.000798424 0.000683264 16 1 0.001029019 -0.000308355 0.001257563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539232 RMS 0.001361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131307 RMS 0.000775749 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503107D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733678 RMS(Int)= 0.00574841 Iteration 2 RMS(Cart)= 0.00786843 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 8.60D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R2 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R3 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A2 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A3 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A4 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A7 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A8 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A12 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A13 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D2 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D3 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D4 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D5 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D6 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D7 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D8 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D9 -3.09325 -0.00043 0.00794 0.00731 0.01527 -3.07797 D10 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D11 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D12 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D13 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D14 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D15 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D16 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D17 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D18 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D19 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D20 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D21 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D22 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D23 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D24 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D25 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.400832 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006622 1.081175 0.492497 2 6 0 -1.515017 -0.341876 0.129596 3 1 0 -1.547683 1.797515 -0.179570 4 1 0 -1.673846 1.320182 1.500400 5 1 0 -2.008810 -1.059713 0.781218 6 1 0 -1.809984 -0.570602 -0.888303 7 6 0 -0.020946 -0.465133 0.285640 8 6 0 0.826059 -0.677980 -0.698321 9 1 0 0.346849 -0.367446 1.293912 10 1 0 1.882808 -0.762358 -0.529140 11 1 0 0.499513 -0.794382 -1.715702 12 6 0 -3.508976 1.179799 0.421828 13 6 0 -4.177546 1.923272 -0.433251 14 1 0 -4.044493 0.583346 1.142173 15 1 0 -5.250455 1.959594 -0.435879 16 1 0 -3.681909 2.542513 -1.158602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548692 0.000000 3 H 1.084177 2.161861 0.000000 4 H 1.087995 2.160270 1.751018 0.000000 5 H 2.160270 1.087995 3.049508 2.508649 0.000000 6 H 2.161861 1.084177 2.485776 3.049508 1.751018 7 C 2.525227 1.507246 2.768921 2.719389 2.133243 8 C 3.540728 2.505803 3.468692 3.882853 3.220441 9 H 2.877428 2.196094 3.232252 2.640821 2.508230 10 H 4.423802 3.486539 4.294580 4.594105 4.117057 11 H 3.830740 2.769155 3.642615 4.420202 3.549183 12 C 1.507246 2.525227 2.142411 2.133243 2.719389 13 C 2.505803 3.540728 2.645061 3.220441 3.882853 14 H 2.196094 2.877428 3.074942 2.508230 2.640821 15 H 3.486539 4.423802 3.715170 4.117057 4.594105 16 H 2.769155 3.830740 2.463422 3.549183 4.420202 6 7 8 9 10 6 H 0.000000 7 C 2.142411 0.000000 8 C 2.645061 1.315636 0.000000 9 H 3.074942 1.077696 2.072454 0.000000 10 H 3.715170 2.092006 1.073527 2.416330 0.000000 11 H 2.463422 2.093956 1.074824 3.043577 1.822762 12 C 2.768921 3.858848 4.847536 4.245219 5.809274 13 C 3.468692 4.847536 5.645603 5.357297 6.629457 14 H 3.232252 4.245219 5.357297 4.495654 6.303737 15 H 4.294580 5.809274 6.629457 6.303737 7.635520 16 H 3.642615 4.953223 5.559245 5.541983 6.502651 11 12 13 14 15 11 H 0.000000 12 C 4.953223 0.000000 13 C 5.559245 1.315636 0.000000 14 H 5.541983 1.077696 2.072454 0.000000 15 H 6.502651 2.092006 1.073527 2.416330 0.000000 16 H 5.378616 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430052 -0.643946 0.302450 2 6 0 0.430052 0.643946 0.302450 3 1 0 -1.058726 -0.651053 -0.580816 4 1 0 -1.086650 -0.626515 1.169807 5 1 0 1.086650 0.626515 1.169807 6 1 0 1.058726 0.651053 -0.580816 7 6 0 -0.430052 1.880886 0.347072 8 6 0 -0.517404 2.774978 -0.614109 9 1 0 -1.002811 2.011740 1.250539 10 1 0 -1.143949 3.642345 -0.527059 11 1 0 0.046689 2.688903 -1.524953 12 6 0 0.430052 -1.880886 0.347072 13 6 0 0.517404 -2.774978 -0.614109 14 1 0 1.002811 -2.011740 1.250539 15 1 0 1.143949 -3.642345 -0.527059 16 1 0 -0.046689 -2.688903 -1.524953 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002205 1.4220082 1.3773744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721847808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525850 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756940 0.001822717 0.000385147 2 6 -0.000718896 -0.001709585 -0.000777239 3 1 -0.000339974 -0.000396731 -0.000169848 4 1 -0.000374301 -0.000246205 -0.000535199 5 1 0.000450284 0.000472162 -0.000247919 6 1 0.000343950 0.000408556 0.000128865 7 6 0.000534106 -0.001541175 0.001475789 8 6 0.000471050 -0.001115654 -0.000836907 9 1 0.000150412 0.000664824 -0.000541068 10 1 -0.000034234 0.000733869 0.000208778 11 1 -0.000389137 0.000469200 0.000201262 12 6 -0.000865970 0.000554287 0.001944558 13 6 -0.000371471 0.001411780 -0.000189402 14 1 -0.000017662 -0.000270055 -0.000827120 15 1 0.000034171 -0.000734055 -0.000208131 16 1 0.000370731 -0.000523934 -0.000011564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944558 RMS 0.000752517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833915 RMS 0.000448557 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23014749D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03312 Iteration 1 RMS(Cart)= 0.01280145 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 6.09D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R2 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R3 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A2 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A3 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A4 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A7 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A8 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A12 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A13 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D2 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D3 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D4 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D5 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D6 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D7 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D8 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D9 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D10 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D11 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D12 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D13 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D14 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D15 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D16 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D17 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D18 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D19 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D20 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D21 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D22 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D23 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D24 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D25 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.043112 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004500 1.081066 0.501324 2 6 0 -1.518675 -0.346337 0.136606 3 1 0 -1.544422 1.793339 -0.173481 4 1 0 -1.670162 1.317643 1.508197 5 1 0 -2.013946 -1.061490 0.788379 6 1 0 -1.814485 -0.570111 -0.881621 7 6 0 -0.022718 -0.474093 0.288946 8 6 0 0.817810 -0.678360 -0.702993 9 1 0 0.353341 -0.361244 1.292003 10 1 0 1.877483 -0.740395 -0.543785 11 1 0 0.481135 -0.789848 -1.717488 12 6 0 -3.508281 1.185556 0.429621 13 6 0 -4.168629 1.925639 -0.435465 14 1 0 -4.050216 0.579430 1.136159 15 1 0 -5.241496 1.948439 -0.458692 16 1 0 -3.663298 2.538671 -1.159215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551298 0.000000 3 H 1.083681 2.162181 0.000000 4 H 1.086989 2.161721 1.752181 0.000000 5 H 2.161721 1.086989 3.048881 2.509303 0.000000 6 H 2.162181 1.083681 2.481993 3.048881 1.752181 7 C 2.528060 1.509111 2.769597 2.722308 2.135289 8 C 3.537145 2.504861 3.459742 3.881159 3.223325 9 H 2.874865 2.199911 3.223565 2.638174 2.519530 10 H 4.413589 3.485987 4.273917 4.586059 4.125650 11 H 3.821234 2.762899 3.627629 4.413008 3.546631 12 C 1.509111 2.528060 2.142399 2.135289 2.722308 13 C 2.504861 3.537145 2.640569 3.223325 3.881159 14 H 2.199911 2.874865 3.076968 2.519530 2.638174 15 H 3.485987 4.413589 3.711301 4.125650 4.586059 16 H 2.762899 3.821234 2.452922 3.546631 4.413008 6 7 8 9 10 6 H 0.000000 7 C 2.142399 0.000000 8 C 2.640569 1.316114 0.000000 9 H 3.076968 1.077163 2.072753 0.000000 10 H 3.711301 2.091679 1.073360 2.415964 0.000000 11 H 2.452922 2.092689 1.074700 3.042544 1.824778 12 C 2.769597 3.863078 4.844797 4.248343 5.802005 13 C 3.459742 4.844797 5.631781 5.353708 6.608702 14 H 3.223565 4.248343 5.353708 4.505604 6.300933 15 H 4.273917 5.802005 6.608702 6.300933 7.610317 16 H 3.627629 4.942442 5.535138 5.527329 6.467711 11 12 13 14 15 11 H 0.000000 12 C 4.942442 0.000000 13 C 5.535138 1.316114 0.000000 14 H 5.527329 1.077163 2.072753 0.000000 15 H 6.467711 2.091679 1.073360 2.415964 0.000000 16 H 5.344813 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431012 -0.644872 0.308450 2 6 0 0.431012 0.644872 0.308450 3 1 0 -1.056580 -0.650931 -0.576419 4 1 0 -1.086548 -0.627347 1.175347 5 1 0 1.086548 0.627347 1.175347 6 1 0 1.056580 0.650931 -0.576419 7 6 0 -0.431012 1.882836 0.350595 8 6 0 -0.522291 2.767029 -0.619986 9 1 0 -1.019191 2.009071 1.244121 10 1 0 -1.168069 3.621443 -0.548915 11 1 0 0.043913 2.672046 -1.528485 12 6 0 0.431012 -1.882836 0.350595 13 6 0 0.522291 -2.767029 -0.619986 14 1 0 1.019191 -2.009071 1.244121 15 1 0 1.168069 -3.621443 -0.548915 16 1 0 -0.043913 -2.672046 -1.528485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517459 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581622087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001288 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021819 0.000843383 0.000565431 2 6 -0.000035758 -0.001014604 0.000027985 3 1 -0.000111356 -0.000007285 -0.000017237 4 1 0.000004935 0.000013959 -0.000073735 5 1 0.000008961 0.000027362 -0.000069478 6 1 0.000112125 0.000009572 0.000009310 7 6 -0.000013078 0.000763196 -0.000116569 8 6 0.000013877 0.000259100 -0.000117882 9 1 -0.000095729 -0.000226857 -0.000051313 10 1 0.000008677 -0.000249417 0.000031975 11 1 -0.000040865 -0.000146134 0.000115206 12 6 0.000072662 -0.000586004 -0.000497540 13 6 0.000020575 -0.000156650 -0.000237190 14 1 0.000091568 0.000214482 0.000094201 15 1 -0.000026986 0.000194968 0.000156735 16 1 0.000012212 0.000060928 0.000180101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014604 RMS 0.000280639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558697 RMS 0.000130255 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20963208D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599666 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 2.49D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R2 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R3 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A2 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A3 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A4 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A7 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A8 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A12 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A13 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D2 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D3 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D4 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D5 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D6 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D7 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D8 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D9 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D10 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D11 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D12 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D13 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D14 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D15 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D16 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D17 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D18 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D19 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D20 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D21 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D22 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D23 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D24 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D25 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.059189 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009183 1.080007 0.501238 2 6 0 -1.514112 -0.345634 0.137927 3 1 0 -1.550296 1.795186 -0.171213 4 1 0 -1.681472 1.318240 1.509744 5 1 0 -2.003075 -1.063392 0.791357 6 1 0 -1.809019 -0.573175 -0.879670 7 6 0 -0.016971 -0.462836 0.287114 8 6 0 0.820197 -0.687198 -0.703454 9 1 0 0.361882 -0.332833 1.286850 10 1 0 1.880251 -0.748793 -0.546435 11 1 0 0.479318 -0.821169 -1.713695 12 6 0 -3.513027 1.177276 0.421133 13 6 0 -4.171345 1.933496 -0.431605 14 1 0 -4.056239 0.558508 1.115358 15 1 0 -5.244175 1.957099 -0.456950 16 1 0 -3.663791 2.563123 -1.139201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552270 0.000000 3 H 1.083627 2.163327 0.000000 4 H 1.086845 2.162953 1.752227 0.000000 5 H 2.162953 1.086845 3.050085 2.508322 0.000000 6 H 2.163327 1.083627 2.485555 3.050085 1.752227 7 C 2.528858 1.509114 2.767637 2.727199 2.135308 8 C 3.546785 2.504713 3.473435 3.895943 3.216651 9 H 2.869713 2.199896 3.211049 2.636478 2.524331 10 H 4.423779 3.486056 4.287339 4.602865 4.119330 11 H 3.835758 2.761957 3.652931 4.431326 3.535001 12 C 1.509114 2.528858 2.141261 2.135308 2.727199 13 C 2.504713 3.546785 2.637581 3.216651 3.895943 14 H 2.199896 2.869713 3.076424 2.524331 2.636478 15 H 3.486056 4.423779 3.708450 4.119330 4.602865 16 H 2.761957 3.835758 2.448181 3.535001 4.431326 6 7 8 9 10 6 H 0.000000 7 C 2.141261 0.000000 8 C 2.637581 1.316212 0.000000 9 H 3.076424 1.076987 2.072905 0.000000 10 H 3.708450 2.091895 1.073389 2.416485 0.000000 11 H 2.448181 2.092354 1.074585 3.042291 1.824923 12 C 2.767637 3.863980 4.849515 4.247919 5.808044 13 C 3.473435 4.849515 5.644239 5.351587 6.620399 14 H 3.211049 4.247919 5.351587 4.510397 6.301785 15 H 4.287339 5.808044 6.620399 6.301785 7.621503 16 H 3.652931 4.948748 5.555233 5.520718 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948748 0.000000 13 C 5.555233 1.316212 0.000000 14 H 5.520718 1.076987 2.072905 0.000000 15 H 6.485103 2.091895 1.073389 2.416485 0.000000 16 H 5.380412 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431185 -0.645341 0.309741 2 6 0 0.431185 0.645341 0.309741 3 1 0 -1.058867 -0.650612 -0.573568 4 1 0 -1.084264 -0.630310 1.178357 5 1 0 1.084264 0.630310 1.178357 6 1 0 1.058867 0.650612 -0.573568 7 6 0 -0.431185 1.883259 0.345847 8 6 0 -0.500548 2.777375 -0.617563 9 1 0 -1.032182 2.005124 1.231201 10 1 0 -1.141190 3.635865 -0.548743 11 1 0 0.083236 2.688918 -1.515397 12 6 0 0.431185 -1.883259 0.345847 13 6 0 0.500548 -2.777375 -0.617563 14 1 0 1.032182 -2.005124 1.231201 15 1 0 1.141190 -3.635865 -0.548743 16 1 0 -0.083236 -2.688918 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161096 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745558428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002788 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202532 0.000092722 -0.000039333 2 6 0.000210779 -0.000068198 -0.000045662 3 1 0.000034236 -0.000035708 -0.000018803 4 1 0.000024024 -0.000064584 0.000042098 5 1 -0.000034396 0.000033740 0.000064799 6 1 -0.000032137 0.000041951 -0.000002835 7 6 -0.000043905 -0.000016266 -0.000147419 8 6 -0.000071051 0.000054509 0.000113624 9 1 -0.000010956 -0.000000947 0.000035583 10 1 -0.000004197 -0.000014450 -0.000006200 11 1 0.000010924 -0.000000260 -0.000000780 12 6 0.000068496 0.000089393 -0.000106027 13 6 0.000052441 -0.000109851 0.000078182 14 1 0.000004399 -0.000018551 0.000031993 15 1 0.000004485 0.000015307 0.000003228 16 1 -0.000010611 0.000001192 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210779 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127957 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42030265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331407 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 9.75D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R2 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R3 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A2 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A3 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A4 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A7 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A8 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A12 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A13 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D2 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D3 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D4 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D5 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D6 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D7 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D8 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D9 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D10 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D11 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D12 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D13 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D14 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D15 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D16 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D17 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D18 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D19 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D20 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D21 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D22 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D23 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D24 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D25 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011127 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008322 1.080543 0.500372 2 6 0 -1.514778 -0.345586 0.136771 3 1 0 -1.549523 1.795030 -0.172878 4 1 0 -1.678948 1.318272 1.508497 5 1 0 -2.005332 -1.062631 0.789856 6 1 0 -1.809492 -0.572125 -0.881108 7 6 0 -0.018160 -0.464607 0.287379 8 6 0 0.820273 -0.685537 -0.702735 9 1 0 0.359281 -0.338721 1.288214 10 1 0 1.880043 -0.748624 -0.544407 11 1 0 0.480868 -0.815365 -1.714010 12 6 0 -3.511996 1.178577 0.422500 13 6 0 -4.171463 1.931713 -0.431898 14 1 0 -4.054227 0.562645 1.120062 15 1 0 -5.244323 1.955874 -0.455318 16 1 0 -3.664961 2.558449 -1.142803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552300 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 3.049729 2.508320 0.000000 6 H 2.163176 1.083630 2.484471 3.049729 1.752447 7 C 2.528556 1.508878 2.768189 2.725436 2.135174 8 C 3.545060 2.504555 3.471296 3.892416 3.217774 9 H 2.870636 2.199537 3.214221 2.636006 2.522658 10 H 4.422307 3.485864 4.286039 4.599227 4.120073 11 H 3.833278 2.762007 3.648526 4.427388 3.537185 12 C 1.508878 2.528556 2.141446 2.135174 2.725436 13 C 2.504555 3.545060 2.638246 3.217774 3.892416 14 H 2.199537 2.870636 3.076363 2.522658 2.636006 15 H 3.485864 4.422307 3.709069 4.120073 4.599227 16 H 2.762007 3.833278 2.449213 3.537185 4.427388 6 7 8 9 10 6 H 0.000000 7 C 2.141446 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076363 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416451 0.000000 11 H 2.449213 2.092276 1.074583 3.042256 1.824860 12 C 2.768189 3.863315 4.848673 4.247169 5.807160 13 C 3.471296 4.848673 5.642763 5.351756 6.619485 14 H 3.214221 4.247169 5.351756 4.507748 6.301226 15 H 4.286039 5.807160 6.619485 6.301226 7.620947 16 H 3.648526 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 -0.645354 0.308680 2 6 0 0.431192 0.645354 0.308680 3 1 0 -1.058082 -0.650855 -0.575194 4 1 0 -1.084818 -0.629355 1.176917 5 1 0 1.084818 0.629355 1.176917 6 1 0 1.058082 0.650855 -0.575194 7 6 0 -0.431192 1.882916 0.346696 8 6 0 -0.504946 2.775828 -0.617345 9 1 0 -1.028693 2.005427 1.234369 10 1 0 -1.145564 3.634197 -0.546835 11 1 0 0.075230 2.686734 -1.517448 12 6 0 0.431192 -1.882916 0.346696 13 6 0 0.504946 -2.775828 -0.617345 14 1 0 1.028693 -2.005427 1.234369 15 1 0 1.145564 -3.634197 -0.546835 16 1 0 -0.075230 -2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\hs3911\Documents\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000531 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048032 0.000059712 0.000012839 2 6 0.000047984 -0.000059855 -0.000012344 3 1 0.000007085 -0.000009401 0.000005157 4 1 0.000006049 -0.000006624 0.000000009 5 1 -0.000006286 0.000005920 0.000002432 6 1 -0.000008360 0.000005608 0.000007989 7 6 -0.000028811 0.000007392 -0.000003962 8 6 0.000024607 -0.000005325 -0.000005883 9 1 -0.000001274 -0.000003230 0.000008372 10 1 -0.000001551 0.000003465 -0.000003109 11 1 0.000000931 -0.000002419 -0.000004829 12 6 0.000029397 -0.000005649 -0.000002078 13 6 -0.000023412 0.000008881 -0.000006443 14 1 -0.000000400 -0.000001749 0.000008884 15 1 0.000002254 -0.000001375 -0.000004136 16 1 -0.000000181 0.000004649 -0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059855 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045916 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.49D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R2 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A2 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A3 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A4 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A7 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A8 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A12 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D2 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D3 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D4 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D5 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D6 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D7 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D8 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D9 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D10 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D11 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D12 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D13 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D14 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D15 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D16 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D17 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D18 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D19 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D20 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D21 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D22 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D23 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D24 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D25 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0027 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3737 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6829 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.3056 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.6125 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.7752 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0027 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.6125 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.3056 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.7526 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5396 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.9177 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -60.7638 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 61.1685 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.9284 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.9177 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -55.9854 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -55.9854 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 61.1685 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -115.1563 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 63.8164 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 6.0181 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -175.0091 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 124.4214 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -56.6059 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -115.1563 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 63.8164 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 124.4214 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -56.6059 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 6.0181 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -175.0091 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.1468 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2138 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9562 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008322 1.080543 0.500372 2 6 0 -1.514778 -0.345586 0.136771 3 1 0 -1.549523 1.795030 -0.172878 4 1 0 -1.678948 1.318272 1.508497 5 1 0 -2.005332 -1.062631 0.789856 6 1 0 -1.809492 -0.572125 -0.881108 7 6 0 -0.018160 -0.464607 0.287379 8 6 0 0.820273 -0.685537 -0.702735 9 1 0 0.359281 -0.338721 1.288214 10 1 0 1.880043 -0.748624 -0.544407 11 1 0 0.480868 -0.815365 -1.714010 12 6 0 -3.511996 1.178577 0.422500 13 6 0 -4.171463 1.931713 -0.431898 14 1 0 -4.054227 0.562645 1.120062 15 1 0 -5.244323 1.955874 -0.455318 16 1 0 -3.664961 2.558449 -1.142803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552300 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 3.049729 2.508320 0.000000 6 H 2.163176 1.083630 2.484471 3.049729 1.752447 7 C 2.528556 1.508878 2.768189 2.725436 2.135174 8 C 3.545060 2.504555 3.471296 3.892416 3.217774 9 H 2.870636 2.199537 3.214221 2.636006 2.522658 10 H 4.422307 3.485864 4.286039 4.599227 4.120073 11 H 3.833278 2.762007 3.648526 4.427388 3.537185 12 C 1.508878 2.528556 2.141446 2.135174 2.725436 13 C 2.504555 3.545060 2.638246 3.217774 3.892416 14 H 2.199537 2.870636 3.076363 2.522658 2.636006 15 H 3.485864 4.422307 3.709069 4.120073 4.599227 16 H 2.762007 3.833278 2.449213 3.537185 4.427388 6 7 8 9 10 6 H 0.000000 7 C 2.141446 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076363 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416451 0.000000 11 H 2.449213 2.092276 1.074583 3.042256 1.824860 12 C 2.768189 3.863315 4.848673 4.247169 5.807160 13 C 3.471296 4.848673 5.642763 5.351756 6.619485 14 H 3.214221 4.247169 5.351756 4.507748 6.301226 15 H 4.286039 5.807160 6.619485 6.301226 7.620947 16 H 3.648526 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 -0.645354 0.308680 2 6 0 0.431192 0.645354 0.308680 3 1 0 -1.058082 -0.650855 -0.575194 4 1 0 -1.084818 -0.629355 1.176917 5 1 0 1.084818 0.629355 1.176917 6 1 0 1.058082 0.650855 -0.575194 7 6 0 -0.431192 1.882916 0.346696 8 6 0 -0.504946 2.775828 -0.617345 9 1 0 -1.028693 2.005427 1.234369 10 1 0 -1.145564 3.634197 -0.546835 11 1 0 0.075230 2.686734 -1.517448 12 6 0 0.431192 -1.882916 0.346696 13 6 0 0.504946 -2.775828 -0.617345 14 1 0 1.028693 -2.005427 1.234369 15 1 0 1.145564 -3.634197 -0.546835 16 1 0 -0.075230 -2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.233633 0.389223 0.385503 -0.050094 -0.042666 2 C 0.233633 5.464907 -0.042666 -0.050094 0.385503 0.389223 3 H 0.389223 -0.042666 0.488041 -0.022514 0.003074 -0.001121 4 H 0.385503 -0.050094 -0.022514 0.512173 -0.000965 0.003074 5 H -0.050094 0.385503 0.003074 -0.000965 0.512173 -0.022514 6 H -0.042666 0.389223 -0.001121 0.003074 -0.022514 0.488041 7 C -0.081859 0.272591 0.000413 0.000337 -0.048110 -0.047386 8 C 0.000823 -0.079776 0.000842 0.000192 0.000964 0.001737 9 H -0.000070 -0.040288 0.000191 0.001577 -0.000486 0.002134 10 H -0.000068 0.002631 -0.000009 0.000000 -0.000062 0.000057 11 H 0.000055 -0.001871 0.000054 0.000004 0.000058 0.002201 12 C 0.272591 -0.081859 -0.047386 -0.048110 0.000337 0.000413 13 C -0.079776 0.000823 0.001737 0.000964 0.000192 0.000842 14 H -0.040288 -0.000070 0.002134 -0.000486 0.001577 0.000191 15 H 0.002631 -0.000068 0.000057 -0.000062 0.000000 -0.000009 16 H -0.001871 0.000055 0.002201 0.000058 0.000004 0.000054 7 8 9 10 11 12 1 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 2 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859 3 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 4 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 5 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 6 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C -0.079776 -0.040288 0.002631 -0.001871 2 C 0.000823 -0.000070 -0.000068 0.000055 3 H 0.001737 0.002134 0.000057 0.002201 4 H 0.000964 -0.000486 -0.000062 0.000058 5 H 0.000192 0.001577 0.000000 0.000004 6 H 0.000842 0.000191 -0.000009 0.000054 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452674 2 C -0.452674 3 H 0.225730 4 H 0.218349 5 H 0.218349 6 H 0.225730 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 2 C -0.008595 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3963 XYZ= -3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6785 ZZZZ= -120.6280 XXXY= 82.4534 XXXZ= 0.0000 YYYX= 33.8177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4122 N-N= 2.132979187984D+02 E-N=-9.647767097160D+02 KE= 2.312831321531D+02 Symmetry A KE= 1.169401543444D+02 Symmetry B KE= 1.143429778087D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP78|FOpt|RHF|3-21G|C6H10|HS3911|10-Mar-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2. 0083215523,1.0805430895,0.5003718758|C,-1.5147775025,-0.3455862058,0.1 367711538|H,-1.5495226461,1.7950303183,-0.1728777375|H,-1.6789482688,1 .3182717833,1.5084968223|H,-2.005332051,-1.0626313393,0.7898562256|H,- 1.8094922777,-0.5721245313,-0.8811075554|C,-0.0181600763,-0.4646071182 ,0.2873794491|C,0.8202727992,-0.6855372062,-0.7027349273|H,0.359281081 4,-0.3387213893,1.2882139235|H,1.8800431161,-0.7486240442,-0.544407202 4|H,0.4808683297,-0.8153653784,-1.7140098685|C,-3.511996366,1.17857693 58,0.4225003399|C,-4.17146275,1.9317126839,-0.4318982218|H,-4.05422686 42,0.5626451714,1.1200624073|H,-5.2443227111,1.9558738956,-0.455317908 9|H,-3.6649613503,2.558449139,-1.1428029292||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=-0.00 7381,-0.0219495,0.0760722|Quadrupole=0.7659329,-1.900669,1.134736,0.34 56735,0.0386304,-0.9175895|PG=C02 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:21:25 2014.