Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Computational\react_syn2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95042 1.26891 -0.01812 H -0.58258 0.26787 -0.10479 H -0.624 1.84298 -0.86002 C -0.41033 1.90396 1.27672 H -0.77816 2.905 1.36339 H 0.65919 1.91822 1.24781 C -2.48972 1.24838 0.02348 C -3.172 0.2706 -0.62072 H -3.02054 2.00613 0.56102 H -4.24151 0.25633 -0.59181 H -2.64118 -0.48716 -1.15825 C -0.88013 1.07773 2.48842 C -2.05727 0.40823 2.4367 H -0.27713 1.03225 3.37116 H -2.38369 -0.16584 3.2786 H -2.66027 0.4537 1.55396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 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(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -180.0 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950420 1.268912 -0.018121 2 1 0 -0.582584 0.267870 -0.104791 3 1 0 -0.624001 1.842983 -0.860020 4 6 0 -0.410327 1.903958 1.276720 5 1 0 -0.778163 2.905000 1.363390 6 1 0 0.659188 1.918221 1.247814 7 6 0 -2.489721 1.248383 0.023481 8 6 0 -3.171999 0.270596 -0.620719 9 1 0 -3.020541 2.006134 0.561016 10 1 0 -4.241514 0.256332 -0.591812 11 1 0 -2.641179 -0.487156 -1.158253 12 6 0 -0.880126 1.077725 2.488425 13 6 0 -2.057271 0.408232 2.436700 14 1 0 -0.277128 1.032254 3.371163 15 1 0 -2.383690 -0.165838 3.278599 16 1 0 -2.660268 0.453703 1.553962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 2.640315 3.003658 3.727598 4.075197 9 H 2.272510 3.067328 2.790944 2.708485 2.545589 10 H 3.490808 3.691218 3.959267 4.569911 4.778395 11 H 2.691159 2.432624 3.096368 4.077159 4.619116 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 C 2.827019 2.941697 3.870547 2.509019 3.003658 14 H 3.463607 3.572092 4.322095 2.272510 2.790944 15 H 3.870547 3.857384 4.925447 3.490808 3.959267 16 H 2.461624 2.665102 3.450187 2.691159 3.096368 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 4.569911 1.355200 0.000000 9 H 3.744306 1.070000 2.105120 0.000000 10 H 5.492083 2.105120 1.070000 2.425200 0.000000 11 H 4.739981 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.632653 13 C 3.327561 2.591620 3.257203 2.645632 3.737095 14 H 2.483995 4.018613 4.989541 4.046194 5.658938 15 H 4.210284 3.550642 4.002072 3.536708 4.313910 16 H 3.641061 1.732909 2.241569 1.877706 2.672759 11 12 13 14 15 11 H 0.000000 12 C 4.341477 0.000000 13 C 3.750514 1.355200 0.000000 14 H 5.330379 1.070000 2.105120 0.000000 15 H 4.455917 2.105120 1.070000 2.425200 0.000000 16 H 2.870834 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251130 -1.131929 -0.303378 2 1 0 0.299821 -0.925142 -1.352076 3 1 0 0.592503 -2.129347 -0.120292 4 6 0 -1.203930 -0.990381 0.180735 5 1 0 -1.252621 -1.197168 1.229434 6 1 0 -1.824849 -1.682665 -0.348512 7 6 0 1.144789 -0.135558 0.458344 8 6 0 2.249766 0.375682 -0.136825 9 1 0 0.893271 0.153075 1.457508 10 1 0 2.870684 1.067966 0.392422 11 1 0 2.501283 0.087049 -1.135990 12 6 0 -1.695252 0.445156 -0.082772 13 6 0 -0.815310 1.475730 -0.069158 14 1 0 -2.731386 0.628883 -0.276607 15 1 0 -1.156683 2.473148 -0.252243 16 1 0 0.220824 1.292002 0.124677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228386 2.8316938 2.0752902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4393759456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723774. 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) = -231.651689267 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18276 -11.17017 -11.16858 -11.16575 -11.15481 Alpha occ. eigenvalues -- -11.14227 -1.10750 -1.03026 -0.97382 -0.86656 Alpha occ. eigenvalues -- -0.77475 -0.74208 -0.65620 -0.63123 -0.62348 Alpha occ. eigenvalues -- -0.56613 -0.54928 -0.53747 -0.50016 -0.48384 Alpha occ. eigenvalues -- -0.46958 -0.34628 -0.33457 Alpha virt. eigenvalues -- 0.17407 0.18672 0.28546 0.30241 0.30493 Alpha virt. eigenvalues -- 0.32305 0.35224 0.36199 0.36882 0.38171 Alpha virt. eigenvalues -- 0.39889 0.40851 0.44032 0.49877 0.50877 Alpha virt. eigenvalues -- 0.56504 0.59734 0.86809 0.93776 0.94391 Alpha virt. eigenvalues -- 0.96474 0.99490 1.01205 1.02791 1.05185 Alpha virt. eigenvalues -- 1.08210 1.08787 1.10221 1.13616 1.16061 Alpha virt. eigenvalues -- 1.16410 1.25736 1.31445 1.34135 1.35563 Alpha virt. eigenvalues -- 1.36839 1.39685 1.40772 1.42557 1.44154 Alpha virt. eigenvalues -- 1.47834 1.52810 1.55300 1.67502 1.72554 Alpha virt. eigenvalues -- 1.77728 1.92741 2.03555 2.13718 2.40648 Alpha virt. eigenvalues -- 2.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431528 0.388866 0.386795 0.256483 -0.045166 -0.038566 2 H 0.388866 0.475962 -0.019759 -0.043205 0.003266 -0.001788 3 H 0.386795 -0.019759 0.485133 -0.043014 -0.000503 -0.002390 4 C 0.256483 -0.043205 -0.043014 5.452262 0.383625 0.391116 5 H -0.045166 0.003266 -0.000503 0.383625 0.502160 -0.023936 6 H -0.038566 -0.001788 -0.002390 0.391116 -0.023936 0.494709 7 C 0.263831 -0.047037 -0.044973 -0.091873 -0.002285 0.003942 8 C -0.083732 0.000588 -0.001108 0.003212 0.000019 -0.000068 9 H -0.030768 0.001726 0.000592 -0.001617 0.001525 0.000015 10 H 0.002623 0.000053 -0.000054 -0.000077 0.000001 0.000001 11 H -0.001073 0.001544 0.000239 0.000032 0.000002 0.000000 12 C -0.087072 0.000847 0.004115 0.265849 -0.046853 -0.043962 13 C -0.007051 0.002866 -0.000128 -0.079077 -0.000209 0.002485 14 H 0.001937 -0.000002 -0.000028 -0.031421 0.000706 -0.001509 15 H 0.000086 -0.000032 0.000001 0.002603 -0.000065 -0.000049 16 H -0.007408 0.000115 0.000399 -0.001324 0.000306 -0.000037 7 8 9 10 11 12 1 C 0.263831 -0.083732 -0.030768 0.002623 -0.001073 -0.087072 2 H -0.047037 0.000588 0.001726 0.000053 0.001544 0.000847 3 H -0.044973 -0.001108 0.000592 -0.000054 0.000239 0.004115 4 C -0.091873 0.003212 -0.001617 -0.000077 0.000032 0.265849 5 H -0.002285 0.000019 0.001525 0.000001 0.000002 -0.046853 6 H 0.003942 -0.000068 0.000015 0.000001 0.000000 -0.043962 7 C 5.510651 0.531764 0.401697 -0.054704 -0.055565 0.010180 8 C 0.531764 5.229930 -0.038106 0.396310 0.402773 0.001333 9 H 0.401697 -0.038106 0.429061 -0.001027 0.001877 0.001513 10 H -0.054704 0.396310 -0.001027 0.465950 -0.018259 -0.000006 11 H -0.055565 0.402773 0.001877 -0.018259 0.459313 -0.000019 12 C 0.010180 0.001333 0.001513 -0.000006 -0.000019 5.314679 13 C -0.074395 -0.019935 -0.006076 0.000074 0.000078 0.517072 14 H -0.000086 -0.000008 -0.000027 0.000000 0.000000 0.403996 15 H 0.000436 0.000329 0.000103 -0.000002 0.000002 -0.048182 16 H -0.033223 -0.015042 -0.008424 0.000457 0.000197 -0.057532 13 14 15 16 1 C -0.007051 0.001937 0.000086 -0.007408 2 H 0.002866 -0.000002 -0.000032 0.000115 3 H -0.000128 -0.000028 0.000001 0.000399 4 C -0.079077 -0.031421 0.002603 -0.001324 5 H -0.000209 0.000706 -0.000065 0.000306 6 H 0.002485 -0.001509 -0.000049 -0.000037 7 C -0.074395 -0.000086 0.000436 -0.033223 8 C -0.019935 -0.000008 0.000329 -0.015042 9 H -0.006076 -0.000027 0.000103 -0.008424 10 H 0.000074 0.000000 -0.000002 0.000457 11 H 0.000078 0.000000 0.000002 0.000197 12 C 0.517072 0.403996 -0.048182 -0.057532 13 C 5.359625 -0.039832 0.394797 0.395034 14 H -0.039832 0.446134 -0.001821 0.001787 15 H 0.394797 -0.001821 0.464147 -0.016262 16 H 0.395034 0.001787 -0.016262 0.445822 Mulliken charges: 1 1 C -0.431312 2 H 0.235991 3 H 0.234685 4 C -0.463575 5 H 0.227409 6 H 0.220034 7 C -0.318360 8 C -0.408259 9 H 0.247935 10 H 0.208659 11 H 0.208859 12 C -0.235957 13 C -0.445326 14 H 0.220174 15 H 0.203909 16 H 0.295135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039363 4 C -0.016132 7 C -0.070425 8 C 0.009259 12 C -0.015783 13 C 0.053717 Electronic spatial extent (au): = 641.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= -0.4664 Z= 0.0702 Tot= 0.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1228 YY= -38.5299 ZZ= -39.3476 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1227 YY= 0.4702 ZZ= -0.3475 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2041 YYY= -0.2077 ZZZ= 0.9524 XYY= -1.1448 XXY= 4.0853 XXZ= -3.9043 XZZ= 3.2551 YZZ= -2.2726 YYZ= -0.5994 XYZ= 2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.6211 YYYY= -261.0981 ZZZZ= -77.3454 XXXY= 12.6603 XXXZ= -0.4426 YYYX= -2.6772 YYYZ= -0.8281 ZZZX= -3.1827 ZZZY= 1.7341 XXYY= -131.7911 XXZZ= -102.9548 YYZZ= -62.3089 XXYZ= 3.1698 YYXZ= 4.0839 ZZXY= 3.9303 N-N= 2.264393759456D+02 E-N=-9.911394172537D+02 KE= 2.313123958890D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021535585 0.014623426 0.017515793 2 1 0.002319669 -0.007873729 -0.002185003 3 1 0.002494048 0.005529035 -0.009511013 4 6 -0.003572203 -0.022777715 0.011075584 5 1 -0.000470107 0.012048499 0.000719046 6 1 0.010197809 0.003475413 0.000415975 7 6 -0.010944188 -0.034586993 -0.067837422 8 6 0.018000064 0.045088339 0.015426462 9 1 0.002039711 0.007079694 -0.003148143 10 1 -0.002463450 -0.003813540 -0.003499569 11 1 -0.002761047 -0.004324005 -0.000587709 12 6 -0.042900872 -0.017544420 -0.014893289 13 6 0.043868655 0.018234175 0.022759335 14 1 0.003680006 0.002867484 0.001073007 15 1 -0.002536944 -0.002234583 0.002130995 16 1 0.004584435 -0.015791077 0.030545951 ------------------------------------------------------------------- Cartesian Forces: Max 0.067837422 RMS 0.018887931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158390598 RMS 0.035706881 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=-2.09776743D-01 EMin= 2.36824108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.28189780 RMS(Int)= 0.01538466 Iteration 2 RMS(Cart)= 0.05109382 RMS(Int)= 0.00095574 Iteration 3 RMS(Cart)= 0.00118903 RMS(Int)= 0.00083909 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00083909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00834 0.00000 0.00660 0.00660 2.02861 R2 2.02201 0.01121 0.00000 0.00887 0.00887 2.03088 R3 2.91018 0.04081 0.00000 0.03796 0.03796 2.94814 R4 2.91018 -0.00561 0.00000 -0.00522 -0.00522 2.90496 R5 2.02201 0.01149 0.00000 0.00909 0.00909 2.03110 R6 2.02201 0.01023 0.00000 0.00809 0.00809 2.03010 R7 2.91018 0.03846 0.00000 0.03578 0.03578 2.94596 R8 2.56096 -0.03848 0.00000 -0.02366 -0.02366 2.53730 R9 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R10 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R11 2.02201 0.00199 0.00000 0.00157 0.00157 2.02358 R12 2.56096 -0.04210 0.00000 -0.02588 -0.02588 2.53508 R13 2.02201 0.00284 0.00000 0.00224 0.00224 2.02425 R14 2.02201 0.00365 0.00000 0.00289 0.00289 2.02489 R15 2.02201 -0.02845 0.00000 -0.02251 -0.02251 1.99950 A1 1.91063 0.01191 0.00000 0.00542 0.00460 1.91523 A2 1.91063 -0.02105 0.00000 -0.01552 -0.01724 1.89340 A3 1.91063 -0.01104 0.00000 -0.00043 -0.00183 1.90880 A4 1.91063 -0.02750 0.00000 -0.03320 -0.03182 1.87882 A5 1.91063 -0.04609 0.00000 -0.05900 -0.05802 1.85262 A6 1.91063 0.09377 0.00000 0.10273 0.10263 2.01327 A7 1.91063 -0.04267 0.00000 -0.03996 -0.04252 1.86811 A8 1.91063 -0.04085 0.00000 -0.04479 -0.04267 1.86796 A9 1.91063 0.15839 0.00000 0.17380 0.17408 2.08472 A10 1.91063 0.01880 0.00000 0.00684 0.00404 1.91467 A11 1.91063 -0.02905 0.00000 -0.01913 -0.02095 1.88968 A12 1.91063 -0.06462 0.00000 -0.07676 -0.07561 1.83502 A13 2.09440 0.01405 0.00000 0.01505 0.01501 2.10941 A14 2.09440 -0.01103 0.00000 -0.01251 -0.01254 2.08185 A15 2.09440 -0.00302 0.00000 -0.00254 -0.00258 2.09182 A16 2.09440 0.00397 0.00000 0.00494 0.00494 2.09933 A17 2.09440 0.00245 0.00000 0.00305 0.00305 2.09744 A18 2.09440 -0.00641 0.00000 -0.00799 -0.00799 2.08641 A19 2.09440 0.12627 0.00000 0.13528 0.13528 2.22968 A20 2.09440 -0.06691 0.00000 -0.07235 -0.07235 2.02205 A21 2.09440 -0.05936 0.00000 -0.06294 -0.06294 2.03146 A22 2.09440 -0.01096 0.00000 -0.01364 -0.01365 2.08075 A23 2.09440 0.02518 0.00000 0.03136 0.03136 2.12575 A24 2.09440 -0.01423 0.00000 -0.01772 -0.01772 2.07667 D1 3.14159 -0.02309 0.00000 -0.03024 -0.02984 3.11175 D2 1.04720 0.00503 0.00000 0.01328 0.01284 1.06003 D3 -1.04720 0.01219 0.00000 0.02830 0.02833 -1.01887 D4 1.04720 -0.00795 0.00000 -0.00703 -0.00685 1.04034 D5 -1.04720 0.02017 0.00000 0.03649 0.03582 -1.01138 D6 -3.14159 0.02734 0.00000 0.05150 0.05131 -3.09028 D7 -1.04720 0.00792 0.00000 0.02265 0.02329 -1.02391 D8 3.14159 0.03604 0.00000 0.06617 0.06596 -3.07563 D9 1.04720 0.04320 0.00000 0.08118 0.08145 1.12865 D10 -0.52360 0.00968 0.00000 0.01309 0.01340 -0.51020 D11 2.61799 0.01719 0.00000 0.02865 0.02893 2.64692 D12 1.57080 -0.01071 0.00000 -0.01667 -0.01594 1.55485 D13 -1.57080 -0.00321 0.00000 -0.00110 -0.00041 -1.57121 D14 -2.61799 -0.01520 0.00000 -0.03055 -0.03154 -2.64953 D15 0.52360 -0.00769 0.00000 -0.01499 -0.01601 0.50759 D16 -0.52360 -0.00456 0.00000 -0.00950 -0.01121 -0.53481 D17 2.61799 -0.00476 0.00000 -0.00991 -0.01163 2.60637 D18 1.57080 0.02238 0.00000 0.03628 0.03639 1.60719 D19 -1.57080 0.02218 0.00000 0.03587 0.03598 -1.53482 D20 -2.61799 -0.01195 0.00000 -0.01406 -0.01245 -2.63044 D21 0.52360 -0.01214 0.00000 -0.01447 -0.01286 0.51074 D22 3.14159 0.00446 0.00000 0.00916 0.00919 -3.13241 D23 0.00000 0.00539 0.00000 0.01097 0.01100 0.01100 D24 0.00000 -0.00304 0.00000 -0.00641 -0.00643 -0.00643 D25 -3.14159 -0.00211 0.00000 -0.00459 -0.00462 3.13698 D26 -3.14159 0.00006 0.00000 0.00010 0.00010 -3.14149 D27 0.00000 0.00316 0.00000 0.00613 0.00613 0.00613 D28 0.00000 0.00026 0.00000 0.00051 0.00051 0.00052 D29 -3.14159 0.00336 0.00000 0.00654 0.00654 -3.13505 Item Value Threshold Converged? Maximum Force 0.158391 0.000450 NO RMS Force 0.035707 0.000300 NO Maximum Displacement 1.211772 0.001800 NO RMS Displacement 0.326013 0.001200 NO Predicted change in Energy=-8.615877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031333 1.248527 -0.059923 2 1 0 -0.674813 0.242512 -0.174863 3 1 0 -0.639111 1.864809 -0.848164 4 6 0 -0.494869 1.811918 1.292361 5 1 0 -0.839360 2.827113 1.369326 6 1 0 0.577828 1.796745 1.236035 7 6 0 -2.559920 1.269217 -0.221487 8 6 0 -3.182610 0.368483 -0.998488 9 1 0 -3.129851 2.022635 0.283101 10 1 0 -4.247311 0.396614 -1.111121 11 1 0 -2.617403 -0.384424 -1.508736 12 6 0 -0.843232 1.075500 2.621501 13 6 0 -1.947588 0.367977 2.903357 14 1 0 -0.110598 1.144907 3.399879 15 1 0 -2.046397 -0.084615 3.869571 16 1 0 -2.723175 0.239392 2.195204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073492 0.000000 3 H 1.074693 1.756831 0.000000 4 C 1.560089 2.155960 2.146031 0.000000 5 H 2.138117 3.015255 2.425570 1.074811 0.000000 6 H 2.137628 2.444460 2.414427 1.074282 1.757227 7 C 1.537240 2.147074 2.106409 2.617383 2.813903 8 C 2.506665 2.642588 2.954822 3.815160 4.140317 9 H 2.262893 3.066885 2.740156 2.829512 2.659590 10 H 3.489024 3.696359 3.904338 4.675536 4.865601 11 H 2.698371 2.438426 3.067416 4.144299 4.664617 12 C 2.693577 2.922651 3.564161 1.558936 2.153161 13 C 3.224271 3.333337 4.245766 2.605891 3.103026 14 H 3.581721 3.729804 4.340905 2.243702 2.735700 15 H 4.271832 4.283188 5.295066 3.556134 4.023222 16 H 2.994375 3.132574 4.030806 2.872858 3.305622 6 7 8 9 10 6 H 0.000000 7 C 3.499731 0.000000 8 C 4.601512 1.342682 0.000000 9 H 3.834839 1.071013 2.093197 0.000000 10 H 5.545401 2.097660 1.071012 2.415889 0.000000 11 H 4.743498 2.096389 1.070832 3.044211 1.850600 12 C 2.111663 3.326728 4.367709 3.404967 5.097166 13 C 3.346500 3.309355 4.092636 3.316833 4.626616 14 H 2.362423 4.373662 5.420860 4.427256 6.166155 15 H 4.166723 4.339737 5.019390 4.298505 5.466525 16 H 3.773854 2.632031 3.229150 2.646031 3.644104 11 12 13 14 15 11 H 0.000000 12 C 4.726301 0.000000 13 C 4.525630 1.341505 0.000000 14 H 5.719916 1.071188 2.055404 0.000000 15 H 5.416837 2.085941 1.071528 2.340866 0.000000 16 H 3.757594 2.101189 1.058088 3.016084 1.834806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553522 -1.007068 -0.288316 2 1 0 0.568854 -0.805318 -1.342567 3 1 0 1.027427 -1.951579 -0.092666 4 6 0 -0.932812 -1.119266 0.172226 5 1 0 -0.920637 -1.350878 1.221715 6 1 0 -1.370548 -1.934508 -0.373529 7 6 0 1.391847 0.052022 0.445610 8 6 0 2.432676 0.646850 -0.159079 9 1 0 1.147225 0.304999 1.457159 10 1 0 3.015646 1.377452 0.363831 11 1 0 2.684434 0.394716 -1.168895 12 6 0 -1.897385 0.084844 -0.051380 13 6 0 -1.590757 1.390730 -0.067973 14 1 0 -2.926853 -0.164631 -0.210756 15 1 0 -2.368565 2.108556 -0.235043 16 1 0 -0.599537 1.732512 0.074224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8299704 2.1987266 1.7198870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0105496946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994575 0.002178 -0.008150 -0.103682 Ang= 11.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723157. 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) = -231.679741653 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018310414 0.002905661 0.019118697 2 1 0.001773806 -0.005791912 -0.004379857 3 1 0.008409491 0.003302319 -0.004376020 4 6 -0.010461056 -0.015540806 0.010822535 5 1 0.002747976 0.009535318 0.003463240 6 1 0.007238828 0.006582619 -0.002375835 7 6 -0.001174819 -0.031309215 -0.018943785 8 6 0.012767702 0.028046260 0.024375004 9 1 0.001451715 0.003866081 0.001799493 10 1 -0.000967987 -0.002885091 -0.003972148 11 1 -0.003008526 -0.003664681 -0.001849610 12 6 -0.029244754 -0.015187526 -0.012302351 13 6 0.035134233 0.020669149 -0.005740391 14 1 0.005624683 0.004714686 -0.000727784 15 1 -0.003529044 -0.001549222 0.000344150 16 1 -0.008451834 -0.003693640 -0.005255338 ------------------------------------------------------------------- Cartesian Forces: Max 0.035134233 RMS 0.012595644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029434279 RMS 0.007597716 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= -2.81D-02 DEPred=-8.62D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01220 0.01226 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03460 Eigenvalues --- 0.03977 0.05308 0.05423 0.09558 0.10181 Eigenvalues --- 0.13021 0.13433 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.21913 0.22044 Eigenvalues --- 0.22146 0.27983 0.28471 0.28519 0.36954 Eigenvalues --- 0.37056 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52471 Eigenvalues --- 0.53927 0.98878 RFO step: Lambda=-7.95502430D-03 EMin= 2.36785889D-03 Quartic linear search produced a step of -0.20057. Iteration 1 RMS(Cart)= 0.09606386 RMS(Int)= 0.00190260 Iteration 2 RMS(Cart)= 0.00318137 RMS(Int)= 0.00013643 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00013639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00649 -0.00132 0.01697 0.01565 2.04425 R2 2.03088 0.00817 -0.00178 0.02166 0.01988 2.05076 R3 2.94814 -0.00853 -0.00761 -0.00539 -0.01300 2.93514 R4 2.90496 -0.00925 0.00105 -0.02766 -0.02662 2.87835 R5 2.03110 0.00837 -0.00182 0.02220 0.02037 2.05147 R6 2.03010 0.00726 -0.00162 0.01935 0.01773 2.04783 R7 2.94596 -0.02243 -0.00718 -0.04430 -0.05148 2.89448 R8 2.53730 -0.02923 0.00474 -0.05551 -0.05076 2.48654 R9 2.02392 0.00279 -0.00038 0.00684 0.00646 2.03038 R10 2.02392 0.00130 -0.00038 0.00371 0.00333 2.02725 R11 2.02358 0.00187 -0.00032 0.00473 0.00441 2.02799 R12 2.53508 -0.02943 0.00519 -0.05700 -0.05181 2.48326 R13 2.02425 0.00362 -0.00045 0.00875 0.00830 2.03255 R14 2.02489 0.00129 -0.00058 0.00417 0.00359 2.02849 R15 1.99950 0.01016 0.00451 0.00998 0.01449 2.01399 A1 1.91523 -0.00252 -0.00092 -0.00625 -0.00696 1.90827 A2 1.89340 0.00435 0.00346 -0.00075 0.00299 1.89639 A3 1.90880 0.00088 0.00037 -0.01481 -0.01413 1.89467 A4 1.87882 -0.00123 0.00638 -0.01688 -0.01086 1.86796 A5 1.85262 0.00545 0.01164 0.01899 0.03047 1.88309 A6 2.01327 -0.00702 -0.02059 0.01902 -0.00160 2.01167 A7 1.86811 0.00851 0.00853 0.00331 0.01194 1.88005 A8 1.86796 0.00508 0.00856 0.00980 0.01816 1.88612 A9 2.08472 -0.02024 -0.03492 0.00216 -0.03284 2.05188 A10 1.91467 -0.00595 -0.00081 -0.01500 -0.01527 1.89940 A11 1.88968 0.00464 0.00420 -0.01640 -0.01195 1.87773 A12 1.83502 0.00792 0.01517 0.01451 0.02974 1.86476 A13 2.10941 0.01126 -0.00301 0.04591 0.04290 2.15231 A14 2.08185 -0.00906 0.00252 -0.04105 -0.03854 2.04332 A15 2.09182 -0.00220 0.00052 -0.00481 -0.00430 2.08752 A16 2.09933 0.00318 -0.00099 0.01690 0.01591 2.11524 A17 2.09744 0.00307 -0.00061 0.01571 0.01510 2.11254 A18 2.08641 -0.00625 0.00160 -0.03261 -0.03101 2.05540 A19 2.22968 -0.00432 -0.02713 0.04263 0.01549 2.24517 A20 2.02205 -0.00423 0.01451 -0.05342 -0.03891 1.98314 A21 2.03146 0.00855 0.01262 0.01079 0.02341 2.05487 A22 2.08075 0.00297 0.00274 0.00928 0.01201 2.09276 A23 2.12575 0.00139 -0.00629 0.01780 0.01150 2.13725 A24 2.07667 -0.00437 0.00355 -0.02712 -0.02357 2.05310 D1 3.11175 0.00078 0.00599 -0.05406 -0.04807 3.06368 D2 1.06003 0.00083 -0.00257 -0.04326 -0.04580 1.01423 D3 -1.01887 -0.00036 -0.00568 -0.07196 -0.07762 -1.09649 D4 1.04034 0.00208 0.00137 -0.03685 -0.03547 1.00487 D5 -1.01138 0.00213 -0.00718 -0.02606 -0.03320 -1.04458 D6 -3.09028 0.00094 -0.01029 -0.05475 -0.06503 3.12788 D7 -1.02391 0.00038 -0.00467 -0.06064 -0.06537 -1.08928 D8 -3.07563 0.00043 -0.01323 -0.04985 -0.06310 -3.13873 D9 1.12865 -0.00077 -0.01634 -0.07854 -0.09492 1.03373 D10 -0.51020 0.00086 -0.00269 0.08079 0.07807 -0.43213 D11 2.64692 0.00138 -0.00580 0.07773 0.07195 2.71887 D12 1.55485 0.00136 0.00320 0.07628 0.07923 1.63409 D13 -1.57121 0.00189 0.00008 0.07322 0.07311 -1.49810 D14 -2.64953 -0.00052 0.00633 0.07974 0.08626 -2.56327 D15 0.50759 0.00000 0.00321 0.07668 0.08014 0.58773 D16 -0.53481 0.00093 0.00225 0.07884 0.08122 -0.45359 D17 2.60637 0.00099 0.00233 0.08172 0.08415 2.69052 D18 1.60719 0.00144 -0.00730 0.07053 0.06342 1.67061 D19 -1.53482 0.00149 -0.00722 0.07341 0.06635 -1.46846 D20 -2.63044 0.00080 0.00250 0.05284 0.05506 -2.57538 D21 0.51074 0.00085 0.00258 0.05572 0.05799 0.56873 D22 -3.13241 0.00141 -0.00184 0.02329 0.02141 -3.11100 D23 0.01100 0.00123 -0.00221 0.01810 0.01585 0.02685 D24 -0.00643 0.00082 0.00129 0.02606 0.02739 0.02096 D25 3.13698 0.00065 0.00093 0.02086 0.02183 -3.12438 D26 -3.14149 0.00039 -0.00002 0.00959 0.00960 -3.13189 D27 0.00613 0.00093 -0.00123 0.01790 0.01670 0.02283 D28 0.00052 0.00034 -0.00010 0.00671 0.00658 0.00710 D29 -3.13505 0.00087 -0.00131 0.01502 0.01368 -3.12137 Item Value Threshold Converged? Maximum Force 0.029434 0.000450 NO RMS Force 0.007598 0.000300 NO Maximum Displacement 0.316621 0.001800 NO RMS Displacement 0.094759 0.001200 NO Predicted change in Energy=-3.359565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011956 1.279283 -0.060000 2 1 0 -0.638441 0.275259 -0.210500 3 1 0 -0.622079 1.928045 -0.837685 4 6 0 -0.468385 1.813958 1.293185 5 1 0 -0.785653 2.847489 1.391491 6 1 0 0.614199 1.782437 1.256514 7 6 0 -2.529612 1.256029 -0.187219 8 6 0 -3.183457 0.343689 -0.873879 9 1 0 -3.074007 2.037899 0.309485 10 1 0 -4.251969 0.375797 -0.963832 11 1 0 -2.664138 -0.456259 -1.365892 12 6 0 -0.890925 1.076926 2.567677 13 6 0 -1.972395 0.361770 2.781678 14 1 0 -0.190069 1.179074 3.377146 15 1 0 -2.133650 -0.090498 3.741730 16 1 0 -2.707203 0.196410 2.027655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081771 0.000000 3 H 1.085215 1.767860 0.000000 4 C 1.553208 2.158143 2.139450 0.000000 5 H 2.148793 3.033877 2.416891 1.085592 0.000000 6 H 2.151918 2.448024 2.436237 1.083663 1.764125 7 C 1.523156 2.130488 2.124475 2.598372 2.840152 8 C 2.500630 2.630943 3.012001 3.772198 4.141302 9 H 2.228020 3.051109 2.709248 2.794116 2.657582 10 H 3.482942 3.692587 3.949872 4.634430 4.865404 11 H 2.728949 2.444074 3.183381 4.128668 4.695383 12 C 2.638235 2.902531 3.520394 1.531694 2.128236 13 C 3.136783 3.277200 4.168496 2.566419 3.085413 14 H 3.535465 3.726811 4.302603 2.196231 2.661043 15 H 4.193763 4.241409 5.227849 3.520715 3.996559 16 H 2.899100 3.048824 3.944170 2.858009 3.335458 6 7 8 9 10 6 H 0.000000 7 C 3.499288 0.000000 8 C 4.585931 1.315819 0.000000 9 H 3.816410 1.074431 2.069463 0.000000 10 H 5.530656 2.084335 1.072772 2.402398 0.000000 11 H 4.757758 2.083098 1.073166 3.032442 1.837165 12 C 2.117143 3.210424 4.199720 3.284623 4.925419 13 C 3.321880 3.150323 3.850986 3.183504 4.384689 14 H 2.346907 4.264279 5.265876 4.297118 5.999031 15 H 4.151489 4.172117 4.753363 4.146643 5.181410 16 H 3.760565 2.461706 2.944047 2.545140 3.371569 11 12 13 14 15 11 H 0.000000 12 C 4.579072 0.000000 13 C 4.283691 1.314086 0.000000 14 H 5.593902 1.075580 2.049208 0.000000 15 H 5.148106 2.070180 1.073429 2.349945 0.000000 16 H 3.456008 2.089449 1.065756 3.020383 1.830117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500256 -1.054441 -0.280499 2 1 0 0.549548 -0.871068 -1.345474 3 1 0 0.924403 -2.029542 -0.063776 4 6 0 -0.992245 -1.102523 0.146800 5 1 0 -1.026227 -1.365723 1.199454 6 1 0 -1.480481 -1.883062 -0.424784 7 6 0 1.346735 -0.007204 0.431380 8 6 0 2.349941 0.622616 -0.141583 9 1 0 1.100762 0.206948 1.455117 10 1 0 2.941466 1.334565 0.400696 11 1 0 2.605734 0.438081 -1.167352 12 6 0 -1.824072 0.170106 -0.039117 13 6 0 -1.417075 1.419198 -0.069888 14 1 0 -2.877017 -0.016271 -0.155058 15 1 0 -2.129714 2.211217 -0.200652 16 1 0 -0.389724 1.688341 0.019269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7288469 2.3824083 1.8148902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1130031148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.004860 0.001579 0.018949 Ang= -2.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723343. 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) = -231.684739468 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005572927 -0.002203370 0.008594066 2 1 0.002067724 -0.000230417 -0.003226187 3 1 0.002233710 -0.001507461 -0.001306080 4 6 -0.010648058 -0.005450703 0.003935242 5 1 0.004281273 0.002848684 0.000916929 6 1 0.000283831 0.004170614 -0.001825309 7 6 0.005460265 0.000512016 0.000976920 8 6 -0.000439235 0.002372513 0.001114762 9 1 0.000834206 0.002964008 -0.000530345 10 1 -0.000247653 -0.001904460 -0.001383160 11 1 -0.001883028 -0.001775427 -0.001174698 12 6 0.005818436 0.001183127 -0.005940716 13 6 0.001749999 -0.000735190 0.000265752 14 1 0.000875046 0.002465103 0.000712006 15 1 -0.001979708 -0.000812157 -0.000331305 16 1 -0.002833880 -0.001896879 -0.000797877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010648058 RMS 0.003228146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006168672 RMS 0.002048043 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-03 DEPred=-3.36D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0591D+00 Trust test= 1.49D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00249 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02682 0.02710 0.03580 Eigenvalues --- 0.03965 0.05306 0.05429 0.09545 0.09958 Eigenvalues --- 0.13129 0.13300 0.15073 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16106 0.21354 0.22036 Eigenvalues --- 0.22441 0.27725 0.28336 0.28562 0.36705 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37455 0.53911 Eigenvalues --- 0.56034 0.82767 RFO step: Lambda=-6.00210710D-03 EMin= 2.26057951D-03 Quartic linear search produced a step of 0.09293. Iteration 1 RMS(Cart)= 0.19657696 RMS(Int)= 0.01582158 Iteration 2 RMS(Cart)= 0.02853980 RMS(Int)= 0.00023779 Iteration 3 RMS(Cart)= 0.00037050 RMS(Int)= 0.00015925 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00138 0.00145 0.00194 0.00340 2.04765 R2 2.05076 0.00084 0.00185 -0.00029 0.00155 2.05231 R3 2.93514 -0.00292 -0.00121 -0.01999 -0.02120 2.91394 R4 2.87835 -0.00366 -0.00247 -0.01173 -0.01420 2.86415 R5 2.05147 0.00154 0.00189 0.00169 0.00358 2.05505 R6 2.04783 0.00022 0.00165 -0.00182 -0.00017 2.04765 R7 2.89448 -0.00617 -0.00478 -0.03058 -0.03537 2.85912 R8 2.48654 0.00294 -0.00472 0.01298 0.00826 2.49480 R9 2.03038 0.00149 0.00060 0.00367 0.00427 2.03465 R10 2.02725 0.00031 0.00031 0.00033 0.00063 2.02788 R11 2.02799 0.00095 0.00041 0.00225 0.00266 2.03065 R12 2.48326 0.00426 -0.00481 0.01620 0.01138 2.49465 R13 2.03255 0.00134 0.00077 0.00310 0.00388 2.03643 R14 2.02849 0.00034 0.00033 0.00019 0.00052 2.02901 R15 2.01399 0.00281 0.00135 0.01326 0.01461 2.02859 A1 1.90827 -0.00225 -0.00065 -0.03183 -0.03236 1.87592 A2 1.89639 0.00143 0.00028 0.02808 0.02856 1.92494 A3 1.89467 0.00283 -0.00131 0.03953 0.03841 1.93308 A4 1.86796 0.00094 -0.00101 -0.00046 -0.00176 1.86620 A5 1.88309 -0.00028 0.00283 -0.00442 -0.00191 1.88117 A6 2.01167 -0.00282 -0.00015 -0.03349 -0.03372 1.97794 A7 1.88005 0.00183 0.00111 0.03392 0.03553 1.91557 A8 1.88612 0.00042 0.00169 0.00026 0.00198 1.88810 A9 2.05188 -0.00290 -0.00305 -0.04865 -0.05144 2.00044 A10 1.89940 -0.00298 -0.00142 -0.04424 -0.04577 1.85363 A11 1.87773 0.00230 -0.00111 0.03855 0.03787 1.91560 A12 1.86476 0.00111 0.00276 0.01714 0.01958 1.88435 A13 2.15231 0.00375 0.00399 0.01304 0.01671 2.16902 A14 2.04332 -0.00360 -0.00358 -0.01621 -0.02009 2.02322 A15 2.08752 -0.00016 -0.00040 0.00278 0.00206 2.08958 A16 2.11524 0.00136 0.00148 0.00724 0.00872 2.12396 A17 2.11254 0.00203 0.00140 0.01212 0.01352 2.12606 A18 2.05540 -0.00339 -0.00288 -0.01935 -0.02223 2.03317 A19 2.24517 -0.00097 0.00144 -0.03898 -0.03755 2.20763 A20 1.98314 -0.00104 -0.00362 0.01164 0.00802 1.99116 A21 2.05487 0.00201 0.00218 0.02733 0.02950 2.08436 A22 2.09276 0.00151 0.00112 0.01303 0.01415 2.10690 A23 2.13725 0.00130 0.00107 0.00024 0.00131 2.13856 A24 2.05310 -0.00281 -0.00219 -0.01330 -0.01550 2.03761 D1 3.06368 -0.00156 -0.00447 0.13444 0.13005 -3.08945 D2 1.01423 0.00075 -0.00426 0.16831 0.16417 1.17840 D3 -1.09649 0.00095 -0.00721 0.17913 0.17174 -0.92475 D4 1.00487 -0.00017 -0.00330 0.15747 0.15433 1.15920 D5 -1.04458 0.00214 -0.00309 0.19133 0.18844 -0.85614 D6 3.12788 0.00234 -0.00604 0.20215 0.19602 -2.95929 D7 -1.08928 0.00127 -0.00607 0.18438 0.17828 -0.91100 D8 -3.13873 0.00359 -0.00586 0.21824 0.21240 -2.92633 D9 1.03373 0.00379 -0.00882 0.22906 0.21997 1.25370 D10 -0.43213 0.00129 0.00726 0.06374 0.07109 -0.36104 D11 2.71887 0.00218 0.00669 0.11154 0.11810 2.83697 D12 1.63409 0.00001 0.00736 0.04511 0.05248 1.68657 D13 -1.49810 0.00090 0.00679 0.09290 0.09949 -1.39861 D14 -2.56327 -0.00080 0.00802 0.01995 0.02819 -2.53509 D15 0.58773 0.00009 0.00745 0.06774 0.07519 0.66292 D16 -0.45359 0.00024 0.00755 0.12142 0.12900 -0.32459 D17 2.69052 0.00034 0.00782 0.12710 0.13492 2.82544 D18 1.67061 0.00252 0.00589 0.16375 0.16949 1.84010 D19 -1.46846 0.00262 0.00617 0.16943 0.17540 -1.29306 D20 -2.57538 0.00077 0.00512 0.14028 0.14557 -2.42981 D21 0.56873 0.00086 0.00539 0.14596 0.15149 0.72022 D22 -3.11100 0.00051 0.00199 0.02383 0.02597 -3.08503 D23 0.02685 0.00063 0.00147 0.02770 0.02933 0.05618 D24 0.02096 -0.00042 0.00255 -0.02522 -0.02283 -0.00187 D25 -3.12438 -0.00030 0.00203 -0.02134 -0.01946 3.13934 D26 -3.13189 0.00023 0.00089 0.00830 0.00922 -3.12267 D27 0.02283 0.00039 0.00155 0.01118 0.01276 0.03559 D28 0.00710 0.00013 0.00061 0.00240 0.00298 0.01008 D29 -3.12137 0.00029 0.00127 0.00528 0.00652 -3.11484 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.582525 0.001800 NO RMS Displacement 0.200420 0.001200 NO Predicted change in Energy=-4.515345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007846 1.213966 -0.001192 2 1 0 -0.696928 0.176807 -0.043032 3 1 0 -0.514444 1.735601 -0.816009 4 6 0 -0.521357 1.865628 1.308919 5 1 0 -0.882630 2.889746 1.366277 6 1 0 0.559872 1.927873 1.274373 7 6 0 -2.503789 1.335229 -0.212423 8 6 0 -3.249993 0.413159 -0.791970 9 1 0 -2.948635 2.266208 0.095229 10 1 0 -4.298075 0.563734 -0.966361 11 1 0 -2.840650 -0.526733 -1.114069 12 6 0 -0.905740 1.116576 2.566010 13 6 0 -1.858710 0.210095 2.679276 14 1 0 -0.324458 1.384805 3.432874 15 1 0 -2.064963 -0.253535 3.625506 16 1 0 -2.451396 -0.111849 1.844144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083568 0.000000 3 H 1.086037 1.749466 0.000000 4 C 1.541988 2.170418 2.128914 0.000000 5 H 2.166539 3.062789 2.495994 1.087486 0.000000 6 H 2.143472 2.526130 2.358139 1.083571 1.736220 7 C 1.515641 2.152994 2.117099 2.554573 2.745355 8 C 2.508753 2.671126 3.038529 3.737493 4.049188 9 H 2.209790 3.074882 2.652769 2.743207 2.504544 10 H 3.489979 3.737714 3.963804 4.597328 4.745186 11 H 2.761829 2.497526 3.258563 4.119877 4.653847 12 C 2.571077 2.780983 3.460398 1.512979 2.141033 13 C 2.986074 2.960035 4.043667 2.531241 3.139623 14 H 3.505570 3.698637 4.267571 2.186583 2.616721 15 H 4.052653 3.938894 5.107624 3.498592 4.047499 16 H 2.692004 2.592858 3.773760 2.814592 3.420374 6 7 8 9 10 6 H 0.000000 7 C 3.456561 0.000000 8 C 4.591210 1.320192 0.000000 9 H 3.716783 1.076690 2.076471 0.000000 10 H 5.520997 2.093582 1.073108 2.417928 0.000000 11 H 4.826313 2.096030 1.074573 3.045420 1.826204 12 C 2.115312 3.212672 4.155279 3.405853 4.928612 13 C 3.282386 3.169224 3.745191 3.477476 4.400708 14 H 2.395013 4.247368 5.229929 4.336249 5.984735 15 H 4.144409 4.176893 4.621998 4.426380 5.171069 16 H 3.681418 2.515203 2.804012 2.993511 3.430098 11 12 13 14 15 11 H 0.000000 12 C 4.470718 0.000000 13 C 3.987053 1.320110 0.000000 14 H 5.537138 1.077632 2.074075 0.000000 15 H 4.810394 2.084115 1.073705 2.398046 0.000000 16 H 3.012419 2.102183 1.073485 3.047606 1.828293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420694 -0.969018 -0.439244 2 1 0 0.384160 -0.573177 -1.447259 3 1 0 0.815195 -1.979076 -0.499478 4 6 0 -1.002333 -1.076960 0.144769 5 1 0 -0.951877 -1.424773 1.173898 6 1 0 -1.537080 -1.841109 -0.406817 7 6 0 1.363483 -0.154533 0.423849 8 6 0 2.321541 0.621038 -0.048932 9 1 0 1.251887 -0.276873 1.487729 10 1 0 2.998960 1.140368 0.601422 11 1 0 2.464555 0.765421 -1.104113 12 6 0 -1.810498 0.200222 0.075633 13 6 0 -1.337033 1.420437 -0.096404 14 1 0 -2.872235 0.055545 0.189971 15 1 0 -1.996842 2.267303 -0.114072 16 1 0 -0.291846 1.619263 -0.239311 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8038537 2.4289960 1.8746270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4994701442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.039383 -0.007523 0.011725 Ang= -4.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723379. 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) = -231.687794027 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002752096 0.005766529 -0.000322289 2 1 -0.000547522 0.000107733 0.000752856 3 1 0.000133533 -0.000176268 -0.002087882 4 6 0.001511286 -0.006588406 -0.000179964 5 1 -0.001060886 -0.000262891 0.000249614 6 1 0.002099817 0.000463296 -0.000068458 7 6 -0.000486233 -0.004302067 -0.006505533 8 6 0.001337481 0.003840501 0.002308199 9 1 0.000512606 -0.000091747 0.000276418 10 1 -0.000276998 -0.000366834 0.000234057 11 1 0.000028066 -0.000087375 -0.000290245 12 6 -0.003852487 0.000000493 0.002105989 13 6 0.005268016 -0.000051070 -0.000577111 14 1 -0.002445467 0.000344976 0.000885564 15 1 0.000104021 -0.000578858 -0.000095688 16 1 0.000426862 0.001981989 0.003314473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588406 RMS 0.002287484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471161 RMS 0.002390244 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.05D-03 DEPred=-4.52D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1099D+00 Trust test= 6.76D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00438 0.01269 0.01327 Eigenvalues --- 0.02679 0.02681 0.02690 0.02742 0.03731 Eigenvalues --- 0.04593 0.05095 0.05339 0.09307 0.09589 Eigenvalues --- 0.12803 0.13058 0.14514 0.15990 0.16000 Eigenvalues --- 0.16005 0.16043 0.16299 0.20819 0.22067 Eigenvalues --- 0.22654 0.27651 0.28360 0.28598 0.36711 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37434 0.53923 Eigenvalues --- 0.56983 0.89515 RFO step: Lambda=-1.93235028D-03 EMin= 2.15170771D-03 Quartic linear search produced a step of -0.01406. Iteration 1 RMS(Cart)= 0.10373459 RMS(Int)= 0.00642085 Iteration 2 RMS(Cart)= 0.01041337 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00007795 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04765 -0.00029 -0.00005 -0.00066 -0.00071 2.04693 R2 2.05231 0.00154 -0.00002 0.00341 0.00339 2.05570 R3 2.91394 0.00345 0.00030 0.00420 0.00450 2.91844 R4 2.86415 -0.00063 0.00020 -0.00367 -0.00347 2.86068 R5 2.05505 0.00012 -0.00005 0.00019 0.00014 2.05519 R6 2.04765 0.00212 0.00000 0.00464 0.00464 2.05229 R7 2.85912 0.00397 0.00050 0.00379 0.00429 2.86340 R8 2.49480 -0.00397 -0.00012 -0.00437 -0.00449 2.49031 R9 2.03465 -0.00021 -0.00006 -0.00004 -0.00010 2.03455 R10 2.02788 0.00018 -0.00001 0.00040 0.00039 2.02827 R11 2.03065 0.00017 -0.00004 0.00070 0.00066 2.03131 R12 2.49465 -0.00489 -0.00016 -0.00535 -0.00551 2.48913 R13 2.03643 -0.00052 -0.00005 -0.00086 -0.00091 2.03551 R14 2.02901 0.00015 -0.00001 0.00022 0.00021 2.02922 R15 2.02859 -0.00341 -0.00021 -0.00435 -0.00455 2.02404 A1 1.87592 0.00055 0.00045 -0.00283 -0.00234 1.87358 A2 1.92494 -0.00204 -0.00040 -0.00913 -0.00953 1.91541 A3 1.93308 -0.00091 -0.00054 -0.00531 -0.00589 1.92719 A4 1.86620 0.00019 0.00002 0.01607 0.01608 1.88228 A5 1.88117 -0.00260 0.00003 -0.00009 -0.00015 1.88102 A6 1.97794 0.00465 0.00047 0.00209 0.00251 1.98046 A7 1.91557 -0.00438 -0.00050 -0.01975 -0.02014 1.89543 A8 1.88810 -0.00205 -0.00003 0.01112 0.01077 1.89887 A9 2.00044 0.01147 0.00072 0.01991 0.02044 2.02088 A10 1.85363 0.00165 0.00064 -0.00254 -0.00179 1.85183 A11 1.91560 -0.00340 -0.00053 -0.01737 -0.01779 1.89781 A12 1.88435 -0.00389 -0.00028 0.00812 0.00746 1.89180 A13 2.16902 0.00240 -0.00023 0.01125 0.01081 2.17983 A14 2.02322 -0.00170 0.00028 -0.00867 -0.00860 2.01462 A15 2.08958 -0.00068 -0.00003 -0.00075 -0.00098 2.08860 A16 2.12396 0.00028 -0.00012 0.00217 0.00205 2.12600 A17 2.12606 -0.00004 -0.00019 0.00132 0.00113 2.12719 A18 2.03317 -0.00024 0.00031 -0.00350 -0.00318 2.02998 A19 2.20763 0.00538 0.00053 0.00093 0.00143 2.20906 A20 1.99116 -0.00112 -0.00011 0.00739 0.00725 1.99842 A21 2.08436 -0.00426 -0.00041 -0.00822 -0.00867 2.07570 A22 2.10690 0.00002 -0.00020 0.00446 0.00406 2.11096 A23 2.13856 0.00054 -0.00002 -0.00135 -0.00158 2.13699 A24 2.03761 -0.00054 0.00022 -0.00259 -0.00257 2.03504 D1 -3.08945 -0.00037 -0.00183 0.03969 0.03784 -3.05161 D2 1.17840 0.00115 -0.00231 0.04711 0.04488 1.22328 D3 -0.92475 0.00014 -0.00241 0.01572 0.01319 -0.91156 D4 1.15920 -0.00006 -0.00217 0.03876 0.03662 1.19582 D5 -0.85614 0.00146 -0.00265 0.04618 0.04366 -0.81247 D6 -2.95929 0.00045 -0.00276 0.01478 0.01197 -2.94732 D7 -0.91100 0.00032 -0.00251 0.02709 0.02457 -0.88643 D8 -2.92633 0.00183 -0.00299 0.03452 0.03161 -2.89472 D9 1.25370 0.00083 -0.00309 0.00312 -0.00008 1.25362 D10 -0.36104 0.00068 -0.00100 0.05427 0.05324 -0.30780 D11 2.83697 0.00030 -0.00166 0.01653 0.01490 2.85187 D12 1.68657 -0.00071 -0.00074 0.04784 0.04708 1.73365 D13 -1.39861 -0.00109 -0.00140 0.01010 0.00874 -1.38987 D14 -2.53509 0.00058 -0.00040 0.06896 0.06852 -2.46656 D15 0.66292 0.00019 -0.00106 0.03122 0.03018 0.69310 D16 -0.32459 0.00159 -0.00181 0.21642 0.21471 -0.10988 D17 2.82544 0.00134 -0.00190 0.20209 0.20025 3.02569 D18 1.84010 0.00159 -0.00238 0.19118 0.18882 2.02892 D19 -1.29306 0.00134 -0.00247 0.17684 0.17435 -1.11871 D20 -2.42981 -0.00040 -0.00205 0.18345 0.18135 -2.24846 D21 0.72022 -0.00065 -0.00213 0.16912 0.16689 0.88710 D22 -3.08503 -0.00054 -0.00036 -0.03105 -0.03146 -3.11649 D23 0.05618 -0.00038 -0.00041 -0.02702 -0.02748 0.02870 D24 -0.00187 -0.00017 0.00032 0.00781 0.00818 0.00631 D25 3.13934 -0.00001 0.00027 0.01185 0.01217 -3.13167 D26 -3.12267 -0.00058 -0.00013 -0.02066 -0.02076 3.13976 D27 0.03559 -0.00167 -0.00018 -0.05930 -0.05944 -0.02385 D28 0.01008 -0.00030 -0.00004 -0.00557 -0.00565 0.00443 D29 -3.11484 -0.00139 -0.00009 -0.04420 -0.04433 3.12401 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.370812 0.001800 NO RMS Displacement 0.106260 0.001200 NO Predicted change in Energy=-1.207634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010067 1.206096 -0.009293 2 1 0 -0.744759 0.155963 -0.020908 3 1 0 -0.478857 1.683952 -0.829561 4 6 0 -0.526625 1.851836 1.307666 5 1 0 -0.881451 2.879347 1.340895 6 1 0 0.557841 1.908010 1.292389 7 6 0 -2.493528 1.378839 -0.256492 8 6 0 -3.283149 0.460672 -0.776212 9 1 0 -2.897434 2.340979 0.008646 10 1 0 -4.326055 0.644494 -0.951025 11 1 0 -2.919575 -0.514414 -1.045433 12 6 0 -0.951056 1.148924 2.581143 13 6 0 -1.774983 0.125575 2.675461 14 1 0 -0.511911 1.548824 3.479742 15 1 0 -2.012964 -0.305690 3.629640 16 1 0 -2.255171 -0.306097 1.820895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083191 0.000000 3 H 1.087829 1.749107 0.000000 4 C 1.544369 2.165335 2.144343 0.000000 5 H 2.153908 3.047952 2.510365 1.087559 0.000000 6 H 2.155317 2.547780 2.372260 1.086027 1.737069 7 C 1.513804 2.146885 2.116696 2.557151 2.720655 8 C 2.512116 2.665850 3.059954 3.725093 4.012517 9 H 2.202371 3.067438 2.642686 2.747262 2.475665 10 H 3.492569 3.732220 3.986999 4.582034 4.702421 11 H 2.771275 2.495773 3.291887 4.106389 4.622351 12 C 2.591739 2.792705 3.484557 1.515247 2.130123 13 C 2.993414 2.886640 4.048909 2.531648 3.187903 14 H 3.541043 3.774762 4.311548 2.193159 2.545882 15 H 4.066096 3.892039 5.118265 3.500813 4.082051 16 H 2.680783 2.426331 3.760387 2.812108 3.502079 6 7 8 9 10 6 H 0.000000 7 C 3.462644 0.000000 8 C 4.596423 1.317817 0.000000 9 H 3.711385 1.076639 2.073725 0.000000 10 H 5.521034 2.092796 1.073314 2.416607 0.000000 11 H 4.840038 2.094840 1.074923 3.043821 1.824875 12 C 2.124587 3.237940 4.145381 3.439059 4.911342 13 C 3.245309 3.268536 3.781653 3.644148 4.464151 14 H 2.461279 4.232628 5.193937 4.285643 5.915844 15 H 4.119739 4.262699 4.648894 4.571515 5.218787 16 H 3.618649 2.685398 2.896488 3.271660 3.588276 11 12 13 14 15 11 H 0.000000 12 C 4.449024 0.000000 13 C 3.945216 1.317192 0.000000 14 H 5.525487 1.077148 2.065879 0.000000 15 H 4.766741 2.083961 1.073817 2.390576 0.000000 16 H 2.949689 2.096611 1.071076 3.038332 1.824890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440452 -0.937543 -0.487642 2 1 0 0.378915 -0.455509 -1.455712 3 1 0 0.842595 -1.935630 -0.647245 4 6 0 -0.975088 -1.087795 0.111313 5 1 0 -0.884907 -1.488290 1.118416 6 1 0 -1.520114 -1.832461 -0.461289 7 6 0 1.400532 -0.191206 0.413930 8 6 0 2.306009 0.672446 0.000578 9 1 0 1.321042 -0.418801 1.463231 10 1 0 2.978033 1.157549 0.682533 11 1 0 2.410420 0.932542 -1.037164 12 6 0 -1.806539 0.177883 0.163488 13 6 0 -1.403386 1.394734 -0.139392 14 1 0 -2.825808 0.030084 0.478915 15 1 0 -2.073136 2.231331 -0.071404 16 1 0 -0.398923 1.608069 -0.443934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7615817 2.3977342 1.8653539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0302378604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014769 -0.003030 -0.009689 Ang= -2.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723336. 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) = -231.688954105 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386012 0.000743308 -0.000352462 2 1 0.000034221 -0.000537845 -0.000769136 3 1 0.000718624 0.000143115 0.000686594 4 6 -0.001609778 -0.000075329 -0.000352426 5 1 0.000285822 0.000756627 0.000639557 6 1 0.000468412 -0.000727057 0.000124088 7 6 -0.000890210 -0.002159881 0.000767612 8 6 0.000761080 0.001349410 0.000666583 9 1 0.000108162 0.000308684 -0.000703693 10 1 0.000104698 0.000123742 -0.000156774 11 1 0.000093046 -0.000001030 -0.000201052 12 6 -0.000619516 -0.001101532 -0.001009248 13 6 0.000989184 0.000999936 0.000368202 14 1 -0.000228405 0.000577245 -0.000370383 15 1 0.000080392 -0.000276824 -0.000221392 16 1 0.000090280 -0.000122568 0.000883931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159881 RMS 0.000692914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803634 RMS 0.000722165 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 Update second derivatives using D2CorX and points 4 5 DE= -1.16D-03 DEPred=-1.21D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4780D+00 Trust test= 9.61D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00513 0.01258 0.01374 Eigenvalues --- 0.02652 0.02682 0.02694 0.02738 0.03705 Eigenvalues --- 0.04640 0.05140 0.05307 0.09385 0.09780 Eigenvalues --- 0.12963 0.13313 0.14596 0.15991 0.15999 Eigenvalues --- 0.16014 0.16045 0.16590 0.20632 0.22137 Eigenvalues --- 0.22786 0.27849 0.28475 0.28772 0.36711 Eigenvalues --- 0.37030 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37419 0.37471 0.53916 Eigenvalues --- 0.54886 0.80408 RFO step: Lambda=-3.92241568D-04 EMin= 2.02588720D-03 Quartic linear search produced a step of 0.17974. Iteration 1 RMS(Cart)= 0.06049511 RMS(Int)= 0.00239032 Iteration 2 RMS(Cart)= 0.00377676 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00004868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04693 0.00054 -0.00013 0.00223 0.00210 2.04904 R2 2.05570 -0.00010 0.00061 -0.00001 0.00060 2.05630 R3 2.91844 -0.00010 0.00081 -0.00207 -0.00126 2.91717 R4 2.86068 -0.00028 -0.00062 -0.00281 -0.00343 2.85725 R5 2.05519 0.00064 0.00002 0.00261 0.00264 2.05783 R6 2.05229 0.00043 0.00083 0.00139 0.00222 2.05451 R7 2.86340 -0.00042 0.00077 -0.00490 -0.00413 2.85928 R8 2.49031 -0.00172 -0.00081 -0.00325 -0.00406 2.48625 R9 2.03455 0.00006 -0.00002 0.00076 0.00074 2.03529 R10 2.02827 -0.00006 0.00007 -0.00005 0.00002 2.02829 R11 2.03131 0.00008 0.00012 0.00061 0.00073 2.03204 R12 2.48913 -0.00112 -0.00099 -0.00164 -0.00263 2.48650 R13 2.03551 -0.00019 -0.00016 -0.00005 -0.00022 2.03530 R14 2.02922 -0.00010 0.00004 -0.00018 -0.00014 2.02908 R15 2.02404 -0.00070 -0.00082 -0.00113 -0.00195 2.02209 A1 1.87358 -0.00010 -0.00042 -0.00467 -0.00507 1.86851 A2 1.91541 0.00069 -0.00171 0.00889 0.00718 1.92259 A3 1.92719 -0.00039 -0.00106 0.00150 0.00043 1.92762 A4 1.88228 -0.00105 0.00289 -0.01057 -0.00767 1.87461 A5 1.88102 0.00055 -0.00003 0.00545 0.00540 1.88642 A6 1.98046 0.00025 0.00045 -0.00127 -0.00084 1.97962 A7 1.89543 -0.00025 -0.00362 0.00735 0.00372 1.89915 A8 1.89887 -0.00084 0.00194 -0.00660 -0.00468 1.89419 A9 2.02088 0.00280 0.00367 0.01029 0.01391 2.03479 A10 1.85183 0.00038 -0.00032 -0.00176 -0.00209 1.84975 A11 1.89781 -0.00099 -0.00320 -0.00047 -0.00373 1.89408 A12 1.89180 -0.00129 0.00134 -0.00979 -0.00851 1.88330 A13 2.17983 0.00037 0.00194 0.00367 0.00539 2.18522 A14 2.01462 -0.00016 -0.00155 -0.00315 -0.00491 2.00972 A15 2.08860 -0.00021 -0.00018 -0.00117 -0.00156 2.08704 A16 2.12600 -0.00008 0.00037 0.00039 0.00073 2.12673 A17 2.12719 0.00002 0.00020 0.00169 0.00187 2.12906 A18 2.02998 0.00006 -0.00057 -0.00204 -0.00264 2.02734 A19 2.20906 0.00269 0.00026 0.01132 0.01157 2.22062 A20 1.99842 -0.00183 0.00130 -0.01044 -0.00915 1.98927 A21 2.07570 -0.00085 -0.00156 -0.00090 -0.00247 2.07323 A22 2.11096 -0.00006 0.00073 0.00128 0.00197 2.11293 A23 2.13699 0.00060 -0.00028 0.00444 0.00411 2.14110 A24 2.03504 -0.00054 -0.00046 -0.00551 -0.00602 2.02902 D1 -3.05161 -0.00031 0.00680 -0.05639 -0.04962 -3.10123 D2 1.22328 -0.00018 0.00807 -0.05472 -0.04665 1.17664 D3 -0.91156 0.00018 0.00237 -0.04392 -0.04156 -0.95312 D4 1.19582 0.00003 0.00658 -0.04967 -0.04310 1.15272 D5 -0.81247 0.00016 0.00785 -0.04801 -0.04013 -0.85260 D6 -2.94732 0.00052 0.00215 -0.03720 -0.03503 -2.98235 D7 -0.88643 -0.00011 0.00442 -0.04853 -0.04414 -0.93057 D8 -2.89472 0.00002 0.00568 -0.04686 -0.04116 -2.93589 D9 1.25362 0.00039 -0.00001 -0.03606 -0.03607 1.21754 D10 -0.30780 0.00005 0.00957 0.00832 0.01789 -0.28991 D11 2.85187 0.00056 0.00268 0.05052 0.05319 2.90505 D12 1.73365 0.00003 0.00846 0.00670 0.01518 1.74883 D13 -1.38987 0.00054 0.00157 0.04890 0.05047 -1.33940 D14 -2.46656 -0.00075 0.01232 -0.00359 0.00873 -2.45784 D15 0.69310 -0.00024 0.00542 0.03860 0.04402 0.73712 D16 -0.10988 0.00000 0.03859 0.09337 0.13197 0.02210 D17 3.02569 -0.00007 0.03599 0.08923 0.12523 -3.13227 D18 2.02892 0.00089 0.03394 0.11000 0.14392 2.17284 D19 -1.11871 0.00082 0.03134 0.10586 0.13717 -0.98153 D20 -2.24846 0.00014 0.03260 0.10250 0.13511 -2.11335 D21 0.88710 0.00007 0.03000 0.09836 0.12836 1.01546 D22 -3.11649 0.00044 -0.00565 0.02923 0.02358 -3.09291 D23 0.02870 0.00009 -0.00494 0.01399 0.00905 0.03776 D24 0.00631 -0.00009 0.00147 -0.01464 -0.01318 -0.00687 D25 -3.13167 -0.00044 0.00219 -0.02989 -0.02771 3.12380 D26 3.13976 -0.00026 -0.00373 -0.01089 -0.01462 3.12514 D27 -0.02385 0.00001 -0.01068 0.00022 -0.01046 -0.03431 D28 0.00443 -0.00019 -0.00101 -0.00655 -0.00757 -0.00313 D29 3.12401 0.00008 -0.00797 0.00456 -0.00341 3.12060 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.223866 0.001800 NO RMS Displacement 0.060894 0.001200 NO Predicted change in Energy=-2.616075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017610 1.206110 -0.016583 2 1 0 -0.755274 0.154489 -0.048061 3 1 0 -0.480104 1.693577 -0.827459 4 6 0 -0.530002 1.836640 1.305417 5 1 0 -0.840202 2.880135 1.332204 6 1 0 0.557142 1.847487 1.302696 7 6 0 -2.498855 1.388412 -0.259047 8 6 0 -3.299975 0.481926 -0.776228 9 1 0 -2.884607 2.365619 -0.021864 10 1 0 -4.336883 0.684280 -0.965691 11 1 0 -2.952283 -0.500161 -1.042501 12 6 0 -0.985316 1.166870 2.583485 13 6 0 -1.733812 0.090491 2.695258 14 1 0 -0.628678 1.645957 3.479745 15 1 0 -1.986576 -0.310960 3.658517 16 1 0 -2.136706 -0.423564 1.847664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.088145 1.746990 0.000000 4 C 1.543702 2.170779 2.138252 0.000000 5 H 2.157095 3.056385 2.490328 1.088955 0.000000 6 H 2.152139 2.532434 2.374264 1.087201 1.737758 7 C 1.511989 2.146428 2.119334 2.554377 2.740155 8 C 2.512109 2.667010 3.069592 3.720383 4.030803 9 H 2.197765 3.069828 2.623407 2.754208 2.505558 10 H 3.491517 3.735056 3.989052 4.580198 4.725344 11 H 2.776118 2.498865 3.312160 4.103756 4.639667 12 C 2.600564 2.828933 3.488152 1.513063 2.126510 13 C 3.018547 2.913319 4.068317 2.535715 3.230878 14 H 3.545285 3.832221 4.310030 2.184903 2.485936 15 H 4.092279 3.933378 5.139223 3.502980 4.112055 16 H 2.717283 2.415838 3.792480 2.825606 3.586231 6 7 8 9 10 6 H 0.000000 7 C 3.462501 0.000000 8 C 4.589557 1.315669 0.000000 9 H 3.724051 1.077031 2.071207 0.000000 10 H 5.518162 2.091290 1.073323 2.413880 0.000000 11 H 4.829852 2.094303 1.075307 3.042857 1.823710 12 C 2.117272 3.227982 4.136963 3.439789 4.905358 13 C 3.205423 3.316294 3.828486 3.726029 4.531127 14 H 2.487233 4.188372 5.157917 4.227103 5.868348 15 H 4.084029 4.300883 4.692616 4.638506 5.281831 16 H 3.565316 2.802256 3.009637 3.440063 3.739393 11 12 13 14 15 11 H 0.000000 12 C 4.449239 0.000000 13 C 3.975473 1.315800 0.000000 14 H 5.518666 1.077032 2.063059 0.000000 15 H 4.802911 2.083793 1.073741 2.388592 0.000000 16 H 3.004012 2.096809 1.070043 3.036569 1.820551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460505 -0.926112 -0.500413 2 1 0 0.405544 -0.439310 -1.467739 3 1 0 0.864043 -1.922816 -0.667138 4 6 0 -0.955179 -1.094147 0.091718 5 1 0 -0.871594 -1.546673 1.078661 6 1 0 -1.502802 -1.807460 -0.519265 7 6 0 1.409272 -0.182223 0.412046 8 6 0 2.303271 0.699908 0.020132 9 1 0 1.352958 -0.455954 1.452188 10 1 0 2.980842 1.164815 0.710625 11 1 0 2.404118 0.989335 -1.010570 12 6 0 -1.794007 0.159790 0.207349 13 6 0 -1.460318 1.377734 -0.162235 14 1 0 -2.769431 -0.003926 0.633663 15 1 0 -2.143180 2.198310 -0.047025 16 1 0 -0.501765 1.613987 -0.574973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7356624 2.3742022 1.8572575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7013518674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004404 -0.001074 -0.007211 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723279. 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) = -231.689123976 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195959 -0.000883232 0.000789861 2 1 -0.000138745 0.000044129 0.000002727 3 1 -0.000124633 0.000021953 0.000351653 4 6 -0.000335496 0.001130878 -0.000270391 5 1 0.000106155 -0.000533569 -0.000099045 6 1 0.000231300 -0.000125567 -0.000000083 7 6 0.000715946 0.001785269 -0.000981078 8 6 -0.000347807 -0.001028345 -0.000726157 9 1 -0.000259313 -0.000348306 0.000626728 10 1 0.000002410 0.000075305 0.000411893 11 1 0.000053825 0.000043145 0.000498117 12 6 -0.000263637 -0.000171878 -0.000095739 13 6 0.000144434 0.000057023 0.000191781 14 1 0.000220709 0.000076494 -0.000003975 15 1 0.000020312 0.000126444 -0.000016978 16 1 -0.000221419 -0.000269744 -0.000679316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785269 RMS 0.000492529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659870 RMS 0.000380729 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 5 6 DE= -1.70D-04 DEPred=-2.62D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0989D+00 Trust test= 6.49D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00264 0.00517 0.01261 0.01622 Eigenvalues --- 0.02651 0.02688 0.02717 0.02883 0.03645 Eigenvalues --- 0.04610 0.05121 0.05309 0.09376 0.09910 Eigenvalues --- 0.12857 0.13337 0.14696 0.15973 0.15994 Eigenvalues --- 0.16009 0.16044 0.16465 0.20882 0.22110 Eigenvalues --- 0.22674 0.27699 0.28352 0.28694 0.36718 Eigenvalues --- 0.37056 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37398 0.37522 0.54064 Eigenvalues --- 0.56051 0.82326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.09441120D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78021 0.21979 Iteration 1 RMS(Cart)= 0.01830064 RMS(Int)= 0.00019710 Iteration 2 RMS(Cart)= 0.00029358 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00008 -0.00046 0.00048 0.00002 2.04906 R2 2.05630 -0.00031 -0.00013 -0.00057 -0.00070 2.05559 R3 2.91717 -0.00075 0.00028 -0.00190 -0.00162 2.91555 R4 2.85725 -0.00007 0.00075 -0.00083 -0.00008 2.85717 R5 2.05783 -0.00054 -0.00058 -0.00035 -0.00093 2.05690 R6 2.05451 0.00023 -0.00049 0.00109 0.00060 2.05511 R7 2.85928 -0.00040 0.00091 -0.00154 -0.00064 2.85864 R8 2.48625 0.00073 0.00089 -0.00043 0.00046 2.48671 R9 2.03529 -0.00009 -0.00016 -0.00005 -0.00021 2.03508 R10 2.02829 -0.00006 0.00000 -0.00014 -0.00015 2.02814 R11 2.03204 -0.00015 -0.00016 -0.00016 -0.00032 2.03171 R12 2.48650 0.00006 0.00058 -0.00101 -0.00043 2.48607 R13 2.03530 0.00010 0.00005 0.00009 0.00013 2.03543 R14 2.02908 -0.00007 0.00003 -0.00020 -0.00017 2.02891 R15 2.02209 0.00075 0.00043 0.00070 0.00112 2.02321 A1 1.86851 0.00003 0.00111 0.00002 0.00113 1.86964 A2 1.92259 0.00013 -0.00158 0.00260 0.00103 1.92362 A3 1.92762 0.00002 -0.00009 -0.00049 -0.00058 1.92704 A4 1.87461 0.00002 0.00169 -0.00376 -0.00208 1.87253 A5 1.88642 0.00021 -0.00119 0.00183 0.00064 1.88706 A6 1.97962 -0.00038 0.00018 -0.00029 -0.00011 1.97951 A7 1.89915 0.00044 -0.00082 0.00304 0.00223 1.90139 A8 1.89419 0.00040 0.00103 -0.00209 -0.00108 1.89310 A9 2.03479 -0.00166 -0.00306 -0.00007 -0.00313 2.03165 A10 1.84975 -0.00014 0.00046 0.00140 0.00187 1.85161 A11 1.89408 0.00057 0.00082 0.00153 0.00237 1.89645 A12 1.88330 0.00050 0.00187 -0.00371 -0.00185 1.88144 A13 2.18522 -0.00064 -0.00119 -0.00090 -0.00218 2.18304 A14 2.00972 0.00048 0.00108 0.00145 0.00243 2.01215 A15 2.08704 0.00019 0.00034 0.00050 0.00074 2.08778 A16 2.12673 -0.00014 -0.00016 -0.00068 -0.00088 2.12586 A17 2.12906 -0.00014 -0.00041 -0.00044 -0.00088 2.12818 A18 2.02734 0.00029 0.00058 0.00125 0.00179 2.02913 A19 2.22062 -0.00080 -0.00254 0.00271 0.00017 2.22079 A20 1.98927 0.00024 0.00201 -0.00331 -0.00130 1.98797 A21 2.07323 0.00056 0.00054 0.00055 0.00109 2.07432 A22 2.11293 -0.00004 -0.00043 -0.00021 -0.00065 2.11229 A23 2.14110 -0.00012 -0.00090 0.00107 0.00016 2.14127 A24 2.02902 0.00016 0.00132 -0.00083 0.00049 2.02952 D1 -3.10123 0.00019 0.01091 -0.00394 0.00697 -3.09426 D2 1.17664 -0.00009 0.01025 -0.00609 0.00416 1.18080 D3 -0.95312 0.00010 0.00913 0.00055 0.00968 -0.94344 D4 1.15272 0.00008 0.00947 -0.00322 0.00626 1.15897 D5 -0.85260 -0.00020 0.00882 -0.00537 0.00345 -0.84915 D6 -2.98235 -0.00001 0.00770 0.00127 0.00896 -2.97339 D7 -0.93057 0.00003 0.00970 -0.00279 0.00692 -0.92365 D8 -2.93589 -0.00024 0.00905 -0.00494 0.00411 -2.93178 D9 1.21754 -0.00005 0.00793 0.00170 0.00962 1.22717 D10 -0.28991 0.00030 -0.00393 0.04060 0.03667 -0.25323 D11 2.90505 -0.00030 -0.01169 0.01768 0.00599 2.91104 D12 1.74883 0.00046 -0.00334 0.04142 0.03809 1.78692 D13 -1.33940 -0.00014 -0.01109 0.01850 0.00740 -1.33199 D14 -2.45784 0.00039 -0.00192 0.03777 0.03586 -2.42198 D15 0.73712 -0.00020 -0.00967 0.01485 0.00517 0.74229 D16 0.02210 -0.00005 -0.02901 0.02486 -0.00415 0.01795 D17 -3.13227 -0.00008 -0.02752 0.02060 -0.00692 -3.13919 D18 2.17284 -0.00020 -0.03163 0.03012 -0.00151 2.17133 D19 -0.98153 -0.00023 -0.03015 0.02586 -0.00428 -0.98582 D20 -2.11335 0.00018 -0.02970 0.03063 0.00092 -2.11243 D21 1.01546 0.00015 -0.02821 0.02637 -0.00185 1.01361 D22 -3.09291 -0.00062 -0.00518 -0.01861 -0.02379 -3.11670 D23 0.03776 0.00006 -0.00199 -0.00379 -0.00578 0.03198 D24 -0.00687 0.00001 0.00290 0.00527 0.00816 0.00130 D25 3.12380 0.00068 0.00609 0.02009 0.02618 -3.13320 D26 3.12514 0.00003 0.00321 -0.00412 -0.00091 3.12423 D27 -0.03431 -0.00002 0.00230 -0.00253 -0.00023 -0.03454 D28 -0.00313 0.00007 0.00166 0.00034 0.00200 -0.00113 D29 3.12060 0.00002 0.00075 0.00193 0.00268 3.12328 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.093990 0.001800 NO RMS Displacement 0.018355 0.001200 NO Predicted change in Energy=-4.326877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012473 1.211083 -0.019287 2 1 0 -0.754472 0.158321 -0.048710 3 1 0 -0.466799 1.697185 -0.825013 4 6 0 -0.532345 1.840842 1.304816 5 1 0 -0.843665 2.883440 1.333516 6 1 0 0.555126 1.850845 1.307121 7 6 0 -2.491178 1.398876 -0.272577 8 6 0 -3.297755 0.480088 -0.759288 9 1 0 -2.876170 2.378468 -0.044681 10 1 0 -4.337138 0.677860 -0.939351 11 1 0 -2.954844 -0.511789 -0.992764 12 6 0 -0.991234 1.163531 2.577220 13 6 0 -1.739025 0.086096 2.680543 14 1 0 -0.635084 1.637188 3.476642 15 1 0 -1.993488 -0.320880 3.640933 16 1 0 -2.139198 -0.423842 1.828433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084315 0.000000 3 H 1.087772 1.747428 0.000000 4 C 1.542844 2.170772 2.135674 0.000000 5 H 2.157626 3.056924 2.491682 1.088465 0.000000 6 H 2.150819 2.533370 2.369375 1.087519 1.738841 7 C 1.511949 2.145983 2.119501 2.553533 2.738205 8 C 2.510870 2.660215 3.082200 3.709403 4.022249 9 H 2.199272 3.070940 2.622619 2.757480 2.507090 10 H 3.490594 3.728091 4.003950 4.567851 4.715386 11 H 2.772859 2.486347 3.331376 4.084390 4.625606 12 C 2.597030 2.821704 3.483534 1.512727 2.127595 13 C 3.013727 2.902306 4.062399 2.535318 3.231298 14 H 3.541964 3.824841 4.305363 2.183772 2.487898 15 H 4.087360 3.921512 5.133034 3.502203 4.112655 16 H 2.712298 2.404173 3.786350 2.825765 3.586288 6 7 8 9 10 6 H 0.000000 7 C 3.461169 0.000000 8 C 4.581890 1.315912 0.000000 9 H 3.725526 1.076920 2.071773 0.000000 10 H 5.509699 2.090938 1.073245 2.413904 0.000000 11 H 4.815744 2.093871 1.075137 3.042800 1.824515 12 C 2.115840 3.229019 4.113322 3.450133 4.878240 13 C 3.203709 3.318138 3.797012 3.738303 4.494887 14 H 2.483761 4.190289 5.135348 4.239301 5.841790 15 H 4.081482 4.303582 4.658820 4.652886 5.241105 16 H 3.564456 2.803647 2.975843 3.450308 3.702070 11 12 13 14 15 11 H 0.000000 12 C 4.405366 0.000000 13 C 3.915209 1.315574 0.000000 14 H 5.474940 1.077104 2.063576 0.000000 15 H 4.736221 2.083141 1.073653 2.388783 0.000000 16 H 2.938055 2.097202 1.070638 3.037564 1.821259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457192 -0.930217 -0.504565 2 1 0 0.401343 -0.435403 -1.467778 3 1 0 0.851729 -1.928652 -0.679828 4 6 0 -0.955607 -1.093932 0.093400 5 1 0 -0.871656 -1.548070 1.079030 6 1 0 -1.508792 -1.802412 -0.518761 7 6 0 1.415312 -0.199617 0.408792 8 6 0 2.286026 0.707818 0.021436 9 1 0 1.368027 -0.483095 1.446655 10 1 0 2.958143 1.178419 0.713281 11 1 0 2.360004 1.024046 -1.003476 12 6 0 -1.786917 0.164545 0.209599 13 6 0 -1.446536 1.380497 -0.159638 14 1 0 -2.763944 0.004569 0.633838 15 1 0 -2.125434 2.204240 -0.044423 16 1 0 -0.486244 1.611799 -0.572682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986932 2.3964697 1.8670716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8940064557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000629 0.000525 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689152005 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105671 -0.000000635 -0.000497252 2 1 -0.000056055 0.000185870 0.000015479 3 1 0.000025609 -0.000110918 -0.000078504 4 6 0.000043605 0.000122165 0.000032883 5 1 0.000045145 -0.000335972 -0.000076978 6 1 0.000032294 0.000136521 -0.000028487 7 6 0.000173908 0.000172238 0.001168843 8 6 -0.000476995 -0.000572841 0.000188017 9 1 0.000098655 0.000073711 -0.000437952 10 1 0.000048816 0.000082905 -0.000185228 11 1 0.000103924 0.000173095 -0.000280895 12 6 0.000056189 0.000351804 0.000213825 13 6 -0.000056572 -0.000315278 -0.000002499 14 1 -0.000040485 -0.000003614 0.000112797 15 1 -0.000006592 0.000010231 0.000006552 16 1 -0.000097116 0.000030719 -0.000150602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168843 RMS 0.000257590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522834 RMS 0.000162925 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 5 6 7 DE= -2.80D-05 DEPred=-4.33D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3550D-01 Trust test= 6.48D-01 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00272 0.00494 0.01261 0.01860 Eigenvalues --- 0.02654 0.02691 0.02718 0.03631 0.03855 Eigenvalues --- 0.04734 0.05139 0.05314 0.09376 0.09886 Eigenvalues --- 0.12765 0.13334 0.14670 0.15953 0.16000 Eigenvalues --- 0.16016 0.16045 0.16468 0.20885 0.22066 Eigenvalues --- 0.22679 0.27788 0.28457 0.28899 0.36629 Eigenvalues --- 0.37020 0.37081 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37419 0.37615 0.53932 Eigenvalues --- 0.55313 0.81666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.17662546D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65895 0.26923 0.07183 Iteration 1 RMS(Cart)= 0.00360300 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04906 -0.00019 -0.00016 -0.00028 -0.00044 2.04862 R2 2.05559 0.00002 0.00020 -0.00021 -0.00001 2.05558 R3 2.91555 0.00008 0.00064 -0.00040 0.00024 2.91579 R4 2.85717 -0.00003 0.00027 -0.00018 0.00009 2.85726 R5 2.05690 -0.00034 0.00013 -0.00092 -0.00080 2.05610 R6 2.05511 0.00003 -0.00036 0.00049 0.00013 2.05524 R7 2.85864 0.00016 0.00051 0.00017 0.00069 2.85933 R8 2.48671 0.00052 0.00014 0.00050 0.00064 2.48735 R9 2.03508 -0.00006 0.00002 -0.00021 -0.00020 2.03489 R10 2.02814 0.00000 0.00005 -0.00007 -0.00002 2.02812 R11 2.03171 -0.00007 0.00006 -0.00025 -0.00019 2.03152 R12 2.48607 0.00030 0.00033 -0.00014 0.00020 2.48627 R13 2.03543 0.00008 -0.00003 0.00015 0.00012 2.03555 R14 2.02891 0.00000 0.00007 -0.00008 -0.00001 2.02890 R15 2.02321 0.00014 -0.00024 0.00055 0.00031 2.02352 A1 1.86964 -0.00009 -0.00002 0.00021 0.00019 1.86983 A2 1.92362 0.00008 -0.00087 0.00038 -0.00049 1.92313 A3 1.92704 0.00010 0.00017 -0.00072 -0.00055 1.92649 A4 1.87253 0.00021 0.00126 0.00002 0.00128 1.87381 A5 1.88706 0.00013 -0.00061 0.00122 0.00062 1.88768 A6 1.97951 -0.00041 0.00010 -0.00101 -0.00091 1.97860 A7 1.90139 0.00000 -0.00103 0.00005 -0.00098 1.90041 A8 1.89310 0.00012 0.00071 0.00029 0.00100 1.89410 A9 2.03165 -0.00031 0.00007 -0.00108 -0.00101 2.03064 A10 1.85161 -0.00006 -0.00049 0.00058 0.00010 1.85171 A11 1.89645 0.00010 -0.00054 0.00039 -0.00015 1.89630 A12 1.88144 0.00017 0.00124 -0.00008 0.00116 1.88261 A13 2.18304 -0.00002 0.00036 -0.00088 -0.00050 2.18254 A14 2.01215 0.00002 -0.00048 0.00088 0.00042 2.01257 A15 2.08778 -0.00001 -0.00014 -0.00004 -0.00015 2.08763 A16 2.12586 0.00001 0.00025 -0.00037 -0.00012 2.12574 A17 2.12818 -0.00006 0.00017 -0.00066 -0.00050 2.12768 A18 2.02913 0.00005 -0.00042 0.00105 0.00063 2.02976 A19 2.22079 -0.00042 -0.00089 -0.00038 -0.00127 2.21952 A20 1.98797 0.00030 0.00110 0.00000 0.00110 1.98907 A21 2.07432 0.00013 -0.00020 0.00036 0.00017 2.07449 A22 2.11229 0.00004 0.00008 -0.00016 -0.00008 2.11220 A23 2.14127 -0.00009 -0.00035 -0.00012 -0.00047 2.14079 A24 2.02952 0.00005 0.00026 0.00025 0.00052 2.03003 D1 -3.09426 0.00007 0.00119 0.00506 0.00625 -3.08801 D2 1.18080 0.00008 0.00193 0.00419 0.00612 1.18692 D3 -0.94344 -0.00002 -0.00032 0.00482 0.00451 -0.93893 D4 1.15897 0.00002 0.00096 0.00459 0.00556 1.16453 D5 -0.84915 0.00003 0.00171 0.00372 0.00543 -0.84372 D6 -2.97339 -0.00007 -0.00054 0.00436 0.00381 -2.96958 D7 -0.92365 -0.00004 0.00081 0.00366 0.00448 -0.91918 D8 -2.93178 -0.00003 0.00156 0.00279 0.00435 -2.92743 D9 1.22717 -0.00013 -0.00069 0.00343 0.00273 1.22990 D10 -0.25323 -0.00018 -0.01379 0.00871 -0.00508 -0.25832 D11 2.91104 0.00009 -0.00586 0.01052 0.00466 2.91571 D12 1.78692 -0.00015 -0.01408 0.00928 -0.00480 1.78212 D13 -1.33199 0.00012 -0.00615 0.01110 0.00495 -1.32704 D14 -2.42198 -0.00006 -0.01286 0.00952 -0.00334 -2.42532 D15 0.74229 0.00021 -0.00493 0.01133 0.00641 0.74870 D16 0.01795 0.00006 -0.00807 0.00315 -0.00491 0.01304 D17 -3.13919 0.00007 -0.00663 0.00169 -0.00494 3.13905 D18 2.17133 -0.00009 -0.00982 0.00274 -0.00708 2.16425 D19 -0.98582 -0.00008 -0.00839 0.00128 -0.00711 -0.99292 D20 -2.11243 -0.00002 -0.01002 0.00358 -0.00644 -2.11887 D21 1.01361 -0.00001 -0.00859 0.00212 -0.00647 1.00714 D22 -3.11670 0.00032 0.00642 0.00205 0.00847 -3.10823 D23 0.03198 -0.00015 0.00132 -0.00203 -0.00072 0.03127 D24 0.00130 0.00004 -0.00184 0.00018 -0.00166 -0.00036 D25 -3.13320 -0.00043 -0.00694 -0.00391 -0.01085 3.13914 D26 3.12423 0.00001 0.00136 -0.00096 0.00040 3.12463 D27 -0.03454 -0.00007 0.00083 -0.00296 -0.00213 -0.03668 D28 -0.00113 0.00001 -0.00014 0.00056 0.00042 -0.00071 D29 3.12328 -0.00008 -0.00067 -0.00144 -0.00211 3.12118 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.010551 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-8.072205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012992 1.210032 -0.017824 2 1 0 -0.756303 0.157117 -0.044562 3 1 0 -0.467476 1.693467 -0.825249 4 6 0 -0.532508 1.841790 1.305345 5 1 0 -0.848213 2.882638 1.333705 6 1 0 0.554981 1.856428 1.306380 7 6 0 -2.491954 1.398000 -0.269770 8 6 0 -3.298349 0.479351 -0.757955 9 1 0 -2.875532 2.379592 -0.048687 10 1 0 -4.336228 0.679182 -0.944249 11 1 0 -2.954267 -0.511422 -0.993920 12 6 0 -0.988812 1.162895 2.578267 13 6 0 -1.738266 0.086370 2.680334 14 1 0 -0.629665 1.633584 3.478127 15 1 0 -1.991475 -0.322556 3.640220 16 1 0 -2.142680 -0.419157 1.827393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084083 0.000000 3 H 1.087765 1.747359 0.000000 4 C 1.542970 2.170358 2.136740 0.000000 5 H 2.156709 3.055574 2.494028 1.088044 0.000000 6 H 2.151716 2.536172 2.369772 1.087588 1.738622 7 C 1.511998 2.145459 2.119993 2.552913 2.734441 8 C 2.510885 2.659842 3.080981 3.709895 4.019203 9 H 2.199518 3.070920 2.621555 2.759057 2.504812 10 H 3.490553 3.727983 4.001272 4.569531 4.712806 11 H 2.772132 2.485814 3.327779 4.085234 4.623088 12 C 2.596632 2.818667 3.483851 1.513091 2.127491 13 C 3.011427 2.897295 4.060392 2.534945 3.228733 14 H 3.542317 3.821693 4.306848 2.184897 2.491274 15 H 4.085038 3.915783 5.131017 3.502087 4.111000 16 H 2.708372 2.399656 3.782327 2.824370 3.580673 6 7 8 9 10 6 H 0.000000 7 C 3.460956 0.000000 8 C 4.583227 1.316250 0.000000 9 H 3.725362 1.076816 2.071896 0.000000 10 H 5.511367 2.091164 1.073234 2.413931 0.000000 11 H 4.817978 2.093805 1.075036 3.042636 1.824781 12 C 2.117069 3.228936 4.114799 3.455568 4.883369 13 C 3.206219 3.315348 3.796067 3.741630 4.498715 14 H 2.483854 4.191701 5.137949 4.247218 5.848667 15 H 4.084019 4.301025 4.657781 4.657381 5.245827 16 H 3.567508 2.796810 2.971012 3.448151 3.701351 11 12 13 14 15 11 H 0.000000 12 C 4.407593 0.000000 13 C 3.916140 1.315677 0.000000 14 H 5.477594 1.077165 2.063818 0.000000 15 H 4.736865 2.083180 1.073646 2.388992 0.000000 16 H 2.937174 2.097168 1.070802 3.037744 1.821685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456029 -0.929069 -0.505294 2 1 0 0.398700 -0.431581 -1.466779 3 1 0 0.851344 -1.926630 -0.683706 4 6 0 -0.956219 -1.093842 0.094009 5 1 0 -0.869786 -1.544820 1.080410 6 1 0 -1.509302 -1.805003 -0.515250 7 6 0 1.413976 -0.199203 0.408911 8 6 0 2.286521 0.706904 0.021422 9 1 0 1.371782 -0.488279 1.445341 10 1 0 2.963722 1.171650 0.712250 11 1 0 2.361986 1.021176 -1.003878 12 6 0 -1.788117 0.164828 0.208635 13 6 0 -1.444927 1.380678 -0.158699 14 1 0 -2.766921 0.005574 0.629188 15 1 0 -2.123210 2.205154 -0.045176 16 1 0 -0.481895 1.610981 -0.566309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7037184 2.3962827 1.8673171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9052370293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 -0.000050 0.000279 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159513 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019972 -0.000070524 -0.000043029 2 1 0.000041936 0.000040303 -0.000042164 3 1 -0.000052116 -0.000027405 -0.000023064 4 6 0.000039351 0.000010598 0.000050480 5 1 0.000042005 -0.000006668 -0.000004768 6 1 -0.000061974 0.000027633 0.000014417 7 6 0.000106485 0.000043954 0.000087938 8 6 -0.000075480 -0.000014287 -0.000131270 9 1 0.000013512 0.000015058 -0.000004116 10 1 -0.000010666 -0.000029899 0.000051362 11 1 -0.000008695 -0.000013192 0.000015551 12 6 0.000160519 0.000192204 0.000034252 13 6 -0.000176328 -0.000134813 -0.000035480 14 1 -0.000016798 0.000004703 0.000013449 15 1 -0.000010636 -0.000026474 -0.000008305 16 1 0.000028856 -0.000011192 0.000024745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192204 RMS 0.000063456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229715 RMS 0.000048594 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 5 6 7 8 DE= -7.51D-06 DEPred=-8.07D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5606D-02 Trust test= 9.30D-01 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00279 0.00538 0.01266 0.01824 Eigenvalues --- 0.02654 0.02685 0.02730 0.03658 0.04226 Eigenvalues --- 0.04754 0.05136 0.05313 0.09370 0.09895 Eigenvalues --- 0.12848 0.13300 0.14737 0.15930 0.15998 Eigenvalues --- 0.16011 0.16044 0.16464 0.20966 0.21976 Eigenvalues --- 0.22682 0.27766 0.28319 0.28699 0.36612 Eigenvalues --- 0.37063 0.37109 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37386 0.37575 0.54186 Eigenvalues --- 0.55447 0.76124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.89314146D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.10723 0.05439 0.00945 Iteration 1 RMS(Cart)= 0.00115227 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04862 -0.00003 0.00005 -0.00009 -0.00003 2.04859 R2 2.05558 -0.00002 0.00004 -0.00002 0.00003 2.05560 R3 2.91579 0.00010 0.00007 0.00030 0.00037 2.91616 R4 2.85726 -0.00003 0.00002 -0.00021 -0.00019 2.85707 R5 2.05610 -0.00002 0.00017 -0.00020 -0.00003 2.05608 R6 2.05524 -0.00006 -0.00008 0.00002 -0.00006 2.05518 R7 2.85933 0.00002 -0.00004 0.00008 0.00004 2.85937 R8 2.48735 0.00012 -0.00010 0.00019 0.00009 2.48744 R9 2.03489 0.00001 0.00004 -0.00001 0.00003 2.03492 R10 2.02812 0.00000 0.00001 -0.00001 0.00000 2.02812 R11 2.03152 0.00001 0.00005 -0.00003 0.00002 2.03154 R12 2.48627 0.00023 0.00002 0.00019 0.00021 2.48648 R13 2.03555 0.00001 -0.00003 0.00009 0.00007 2.03561 R14 2.02890 0.00001 0.00001 0.00002 0.00003 2.02893 R15 2.02352 -0.00003 -0.00011 0.00007 -0.00003 2.02349 A1 1.86983 -0.00004 -0.00006 -0.00031 -0.00037 1.86946 A2 1.92313 0.00004 -0.00005 0.00035 0.00030 1.92343 A3 1.92649 0.00006 0.00013 0.00029 0.00042 1.92691 A4 1.87381 0.00008 -0.00001 0.00028 0.00026 1.87408 A5 1.88768 0.00000 -0.00020 -0.00024 -0.00044 1.88724 A6 1.97860 -0.00014 0.00017 -0.00038 -0.00021 1.97839 A7 1.90041 0.00002 -0.00001 -0.00011 -0.00012 1.90029 A8 1.89410 0.00004 -0.00006 0.00031 0.00025 1.89435 A9 2.03064 -0.00007 0.00024 -0.00003 0.00021 2.03085 A10 1.85171 -0.00003 -0.00012 -0.00041 -0.00053 1.85118 A11 1.89630 0.00001 -0.00009 0.00008 -0.00001 1.89629 A12 1.88261 0.00003 0.00000 0.00013 0.00013 1.88274 A13 2.18254 0.00006 0.00017 0.00019 0.00036 2.18290 A14 2.01257 -0.00004 -0.00018 -0.00016 -0.00033 2.01224 A15 2.08763 -0.00001 -0.00001 -0.00004 -0.00004 2.08758 A16 2.12574 0.00001 0.00007 0.00006 0.00013 2.12587 A17 2.12768 0.00000 0.00012 -0.00008 0.00004 2.12773 A18 2.02976 -0.00001 -0.00020 0.00002 -0.00017 2.02959 A19 2.21952 -0.00010 0.00010 -0.00008 0.00002 2.21954 A20 1.98907 0.00006 -0.00002 0.00000 -0.00002 1.98905 A21 2.07449 0.00004 -0.00007 0.00009 0.00002 2.07450 A22 2.11220 0.00003 0.00004 0.00012 0.00016 2.11236 A23 2.14079 -0.00001 0.00003 0.00008 0.00011 2.14090 A24 2.03003 -0.00003 -0.00006 -0.00019 -0.00026 2.02977 D1 -3.08801 -0.00001 -0.00105 -0.00126 -0.00230 -3.09031 D2 1.18692 0.00000 -0.00087 -0.00087 -0.00175 1.18518 D3 -0.93893 -0.00003 -0.00100 -0.00127 -0.00226 -0.94120 D4 1.16453 -0.00002 -0.00094 -0.00123 -0.00217 1.16236 D5 -0.84372 -0.00002 -0.00077 -0.00084 -0.00161 -0.84534 D6 -2.96958 -0.00004 -0.00089 -0.00124 -0.00213 -2.97171 D7 -0.91918 0.00000 -0.00079 -0.00088 -0.00167 -0.92085 D8 -2.92743 0.00000 -0.00062 -0.00050 -0.00111 -2.92855 D9 1.22990 -0.00002 -0.00074 -0.00089 -0.00163 1.22827 D10 -0.25832 0.00001 -0.00164 0.00206 0.00042 -0.25790 D11 2.91571 0.00000 -0.00168 0.00255 0.00087 2.91658 D12 1.78212 -0.00001 -0.00175 0.00170 -0.00005 1.78206 D13 -1.32704 -0.00001 -0.00180 0.00220 0.00040 -1.32664 D14 -2.42532 0.00001 -0.00180 0.00165 -0.00015 -2.42547 D15 0.74870 0.00000 -0.00184 0.00215 0.00030 0.74901 D16 0.01304 0.00001 -0.00014 0.00111 0.00096 0.01400 D17 3.13905 0.00003 0.00010 0.00186 0.00196 3.14101 D18 2.16425 -0.00001 -0.00005 0.00100 0.00094 2.16520 D19 -0.99292 0.00001 0.00019 0.00175 0.00194 -0.99098 D20 -2.11887 -0.00002 -0.00023 0.00062 0.00039 -2.11848 D21 1.00714 0.00000 0.00001 0.00137 0.00138 1.00853 D22 -3.10823 -0.00005 -0.00015 -0.00094 -0.00110 -3.10933 D23 0.03127 0.00001 0.00041 0.00015 0.00055 0.03182 D24 -0.00036 -0.00005 -0.00011 -0.00146 -0.00158 -0.00194 D25 3.13914 0.00002 0.00045 -0.00037 0.00008 3.13921 D26 3.12463 0.00000 0.00013 0.00030 0.00043 3.12506 D27 -0.03668 0.00003 0.00048 0.00083 0.00131 -0.03537 D28 -0.00071 -0.00001 -0.00013 -0.00048 -0.00061 -0.00132 D29 3.12118 0.00002 0.00022 0.00004 0.00027 3.12144 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003485 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.472843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012657 1.210131 -0.018258 2 1 0 -0.755010 0.157501 -0.046280 3 1 0 -0.468167 1.694532 -0.825814 4 6 0 -0.531991 1.841427 1.305293 5 1 0 -0.846806 2.882534 1.333502 6 1 0 0.555470 1.855705 1.306709 7 6 0 -2.491730 1.397627 -0.269305 8 6 0 -3.298353 0.479278 -0.757801 9 1 0 -2.875226 2.379124 -0.047571 10 1 0 -4.336610 0.678727 -0.942405 11 1 0 -2.954461 -0.511427 -0.994373 12 6 0 -0.989162 1.163028 2.578194 13 6 0 -1.738817 0.086502 2.680218 14 1 0 -0.631335 1.634634 3.478141 15 1 0 -1.993076 -0.321935 3.640052 16 1 0 -2.141810 -0.420077 1.827251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084065 0.000000 3 H 1.087778 1.747117 0.000000 4 C 1.543166 2.170736 2.137117 0.000000 5 H 2.156778 3.055818 2.493463 1.088029 0.000000 6 H 2.152051 2.536106 2.370962 1.087555 1.738238 7 C 1.511898 2.145658 2.119590 2.552821 2.734906 8 C 2.511071 2.660526 3.080815 3.710063 4.019860 9 H 2.199220 3.070982 2.620737 2.758643 2.505050 10 H 3.490717 3.728617 4.001288 4.569371 4.713306 11 H 2.772574 2.486752 3.328112 4.085676 4.623871 12 C 2.596985 2.820244 3.484422 1.513111 2.127492 13 C 3.011913 2.899432 4.061104 2.535076 3.229105 14 H 3.542656 3.823449 4.307463 2.184926 2.490614 15 H 4.085545 3.918126 5.131807 3.502285 4.111293 16 H 2.708960 2.401443 3.783042 2.824599 3.581628 6 7 8 9 10 6 H 0.000000 7 C 3.461081 0.000000 8 C 4.583525 1.316296 0.000000 9 H 3.725280 1.076834 2.071926 0.000000 10 H 5.511464 2.091283 1.073237 2.414068 0.000000 11 H 4.818496 2.093879 1.075046 3.042696 1.824693 12 C 2.117159 3.228157 4.114455 3.454094 4.882067 13 C 3.206300 3.314455 3.795576 3.740104 4.496961 14 H 2.484451 4.190536 5.137221 4.244992 5.846713 15 H 4.084323 4.299840 4.656909 4.655371 5.243319 16 H 3.567277 2.796791 2.971350 3.447954 3.700745 11 12 13 14 15 11 H 0.000000 12 C 4.407883 0.000000 13 C 3.916367 1.315789 0.000000 14 H 5.477762 1.077199 2.063955 0.000000 15 H 4.736883 2.083387 1.073662 2.389292 0.000000 16 H 2.937739 2.097316 1.070784 3.037896 1.821538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456223 -0.929837 -0.504957 2 1 0 0.399699 -0.434153 -1.467401 3 1 0 0.852061 -1.927533 -0.681525 4 6 0 -0.956534 -1.093847 0.093858 5 1 0 -0.870633 -1.545150 1.080141 6 1 0 -1.509882 -1.804850 -0.515286 7 6 0 1.413398 -0.198861 0.409005 8 6 0 2.286458 0.706801 0.021479 9 1 0 1.370417 -0.487143 1.445643 10 1 0 2.962348 1.173016 0.712603 11 1 0 2.362730 1.020386 -1.003983 12 6 0 -1.787898 0.165190 0.208600 13 6 0 -1.444399 1.380940 -0.159178 14 1 0 -2.766233 0.006536 0.630557 15 1 0 -2.122069 2.205879 -0.045211 16 1 0 -0.481929 1.610697 -0.568374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7014621 2.3968617 1.8674566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9006556670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000066 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159931 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045539 -0.000040073 -0.000035564 2 1 0.000000673 0.000013547 0.000008997 3 1 0.000001706 0.000001265 0.000026393 4 6 0.000054153 0.000005597 -0.000026106 5 1 -0.000015291 -0.000007169 0.000001385 6 1 -0.000030031 -0.000025744 -0.000010585 7 6 0.000002153 0.000050379 0.000021492 8 6 -0.000046187 -0.000049724 0.000013822 9 1 -0.000007846 -0.000007805 0.000019803 10 1 0.000012020 0.000014084 -0.000007881 11 1 0.000008712 0.000000372 0.000000116 12 6 -0.000003808 0.000132009 0.000039454 13 6 -0.000025806 -0.000089179 -0.000036587 14 1 -0.000007723 -0.000024758 -0.000008494 15 1 0.000002812 0.000005495 -0.000003421 16 1 0.000008923 0.000021704 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132009 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110492 RMS 0.000029405 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.18D-07 DEPred=-4.47D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 7.27D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00263 0.00538 0.01339 0.01948 Eigenvalues --- 0.02650 0.02717 0.02827 0.03613 0.04282 Eigenvalues --- 0.04756 0.05292 0.05469 0.09661 0.10012 Eigenvalues --- 0.12959 0.13476 0.14782 0.15883 0.16004 Eigenvalues --- 0.16024 0.16044 0.16458 0.20294 0.21860 Eigenvalues --- 0.22684 0.26908 0.28301 0.28703 0.36638 Eigenvalues --- 0.36877 0.37086 0.37208 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37320 0.37573 0.53943 Eigenvalues --- 0.57124 0.65721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.93379809D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02553 -0.00582 -0.00795 -0.00739 -0.00436 Iteration 1 RMS(Cart)= 0.00106996 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04859 -0.00001 0.00000 -0.00004 -0.00004 2.04855 R2 2.05560 -0.00002 -0.00001 -0.00002 -0.00002 2.05558 R3 2.91616 -0.00004 -0.00001 0.00004 0.00003 2.91620 R4 2.85707 0.00002 -0.00002 0.00003 0.00001 2.85708 R5 2.05608 0.00000 -0.00002 0.00000 -0.00002 2.05606 R6 2.05518 -0.00003 0.00002 -0.00008 -0.00007 2.05511 R7 2.85937 -0.00002 -0.00001 0.00000 -0.00001 2.85935 R8 2.48744 0.00004 0.00000 0.00004 0.00005 2.48748 R9 2.03492 0.00000 0.00000 0.00001 0.00001 2.03493 R10 2.02812 -0.00001 0.00000 -0.00002 -0.00002 2.02811 R11 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 R12 2.48648 0.00006 -0.00001 0.00010 0.00009 2.48657 R13 2.03561 -0.00002 0.00000 -0.00003 -0.00003 2.03559 R14 2.02893 -0.00001 0.00000 0.00000 0.00000 2.02892 R15 2.02349 -0.00001 0.00001 -0.00006 -0.00005 2.02343 A1 1.86946 -0.00001 -0.00001 0.00001 -0.00001 1.86945 A2 1.92343 0.00002 0.00004 0.00008 0.00012 1.92355 A3 1.92691 0.00002 -0.00001 0.00021 0.00020 1.92711 A4 1.87408 0.00001 -0.00003 -0.00004 -0.00007 1.87401 A5 1.88724 0.00005 0.00003 0.00004 0.00007 1.88731 A6 1.97839 -0.00009 -0.00003 -0.00028 -0.00031 1.97808 A7 1.90029 0.00002 0.00002 -0.00007 -0.00005 1.90024 A8 1.89435 0.00002 -0.00001 0.00004 0.00003 1.89438 A9 2.03085 -0.00010 0.00001 -0.00012 -0.00011 2.03074 A10 1.85118 0.00000 0.00000 0.00006 0.00006 1.85124 A11 1.89629 0.00002 0.00001 -0.00002 -0.00001 1.89628 A12 1.88274 0.00004 -0.00003 0.00013 0.00010 1.88283 A13 2.18290 0.00000 0.00000 0.00012 0.00012 2.18302 A14 2.01224 0.00000 0.00001 -0.00008 -0.00007 2.01216 A15 2.08758 0.00000 0.00000 -0.00003 -0.00003 2.08755 A16 2.12587 -0.00001 -0.00001 -0.00002 -0.00003 2.12584 A17 2.12773 0.00000 -0.00001 -0.00001 -0.00002 2.12770 A18 2.02959 0.00001 0.00002 0.00003 0.00005 2.02964 A19 2.21954 -0.00011 0.00003 -0.00024 -0.00021 2.21933 A20 1.98905 0.00007 -0.00003 0.00020 0.00016 1.98921 A21 2.07450 0.00004 0.00001 0.00003 0.00004 2.07454 A22 2.11236 0.00001 0.00000 0.00005 0.00005 2.11242 A23 2.14090 -0.00002 0.00001 -0.00005 -0.00004 2.14086 A24 2.02977 0.00002 -0.00002 0.00000 -0.00001 2.02976 D1 -3.09031 0.00002 -0.00007 -0.00035 -0.00042 -3.09073 D2 1.18518 -0.00001 -0.00008 -0.00040 -0.00048 1.18470 D3 -0.94120 -0.00001 -0.00004 -0.00051 -0.00055 -0.94175 D4 1.16236 0.00001 -0.00006 -0.00037 -0.00043 1.16192 D5 -0.84534 -0.00001 -0.00007 -0.00042 -0.00049 -0.84583 D6 -2.97171 -0.00002 -0.00003 -0.00054 -0.00057 -2.97228 D7 -0.92085 0.00000 -0.00007 -0.00022 -0.00029 -0.92114 D8 -2.92855 -0.00003 -0.00007 -0.00028 -0.00035 -2.92890 D9 1.22827 -0.00003 -0.00003 -0.00039 -0.00042 1.22784 D10 -0.25790 -0.00001 0.00042 -0.00065 -0.00023 -0.25813 D11 2.91658 -0.00002 0.00042 -0.00093 -0.00052 2.91606 D12 1.78206 0.00002 0.00042 -0.00050 -0.00008 1.78198 D13 -1.32664 0.00001 0.00042 -0.00079 -0.00037 -1.32702 D14 -2.42547 0.00001 0.00039 -0.00070 -0.00031 -2.42578 D15 0.74901 0.00000 0.00039 -0.00099 -0.00060 0.74841 D16 0.01400 0.00001 0.00046 0.00190 0.00236 0.01636 D17 3.14101 0.00000 0.00042 0.00122 0.00164 -3.14054 D18 2.16520 -0.00001 0.00050 0.00171 0.00220 2.16740 D19 -0.99098 -0.00002 0.00046 0.00103 0.00149 -0.98950 D20 -2.11848 0.00002 0.00048 0.00183 0.00232 -2.11617 D21 1.00853 0.00001 0.00045 0.00115 0.00160 1.01012 D22 -3.10933 0.00001 -0.00004 0.00006 0.00002 -3.10931 D23 0.03182 -0.00001 -0.00003 -0.00018 -0.00021 0.03161 D24 -0.00194 0.00002 -0.00003 0.00036 0.00032 -0.00161 D25 3.13921 0.00000 -0.00003 0.00012 0.00009 3.13931 D26 3.12506 -0.00001 -0.00006 -0.00031 -0.00036 3.12470 D27 -0.03537 -0.00001 -0.00006 -0.00020 -0.00025 -0.03562 D28 -0.00132 0.00001 -0.00002 0.00040 0.00039 -0.00093 D29 3.12144 0.00000 -0.00002 0.00051 0.00049 3.12194 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004728 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.078216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012581 1.209786 -0.018247 2 1 0 -0.755044 0.157146 -0.046111 3 1 0 -0.468002 1.694007 -0.825833 4 6 0 -0.531956 1.841393 1.305192 5 1 0 -0.846371 2.882623 1.332888 6 1 0 0.555474 1.855187 1.306910 7 6 0 -2.491639 1.397683 -0.269107 8 6 0 -3.298688 0.479660 -0.757577 9 1 0 -2.874840 2.379208 -0.046967 10 1 0 -4.336884 0.679536 -0.942012 11 1 0 -2.955130 -0.511088 -0.994469 12 6 0 -0.989926 1.163657 2.578151 13 6 0 -1.738197 0.086090 2.679973 14 1 0 -0.633567 1.636183 3.478182 15 1 0 -1.993082 -0.322116 3.639738 16 1 0 -2.139308 -0.421643 1.826841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084044 0.000000 3 H 1.087765 1.747083 0.000000 4 C 1.543185 2.170824 2.137073 0.000000 5 H 2.156751 3.055848 2.493201 1.088018 0.000000 6 H 2.152064 2.536034 2.371092 1.087519 1.738238 7 C 1.511903 2.145792 2.119637 2.552578 2.734656 8 C 2.511171 2.660888 3.080923 3.710006 4.019719 9 H 2.199178 3.071009 2.620879 2.758021 2.504418 10 H 3.490773 3.728955 4.001362 4.569170 4.713008 11 H 2.772708 2.487227 3.328166 4.085875 4.623930 12 C 2.596907 2.820459 3.484363 1.513105 2.127471 13 C 3.011578 2.898823 4.060723 2.534981 3.229643 14 H 3.542666 3.823997 4.307587 2.185022 2.490218 15 H 4.085212 3.917641 5.131466 3.502251 4.111795 16 H 2.708399 2.399820 3.782317 2.824364 3.582437 6 7 8 9 10 6 H 0.000000 7 C 3.460930 0.000000 8 C 4.583531 1.316320 0.000000 9 H 3.724867 1.076838 2.071931 0.000000 10 H 5.511349 2.091283 1.073227 2.414034 0.000000 11 H 4.818707 2.093892 1.075050 3.042699 1.824715 12 C 2.117199 3.227505 4.114039 3.452782 4.881398 13 C 3.205610 3.314366 3.795627 3.739859 4.497124 14 H 2.485197 4.189450 5.136349 4.242884 5.845327 15 H 4.083855 4.299457 4.656590 4.654722 5.243009 16 H 3.565969 2.797692 2.972495 3.449192 3.702497 11 12 13 14 15 11 H 0.000000 12 C 4.407994 0.000000 13 C 3.916512 1.315837 0.000000 14 H 5.477685 1.077186 2.064010 0.000000 15 H 4.736783 2.083461 1.073660 2.389418 0.000000 16 H 2.938257 2.097313 1.070755 3.037899 1.821505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456147 -0.929626 -0.505404 2 1 0 0.399515 -0.433711 -1.467700 3 1 0 0.851951 -1.927267 -0.682275 4 6 0 -0.956487 -1.093884 0.093680 5 1 0 -0.870323 -1.545828 1.079635 6 1 0 -1.510092 -1.804369 -0.515772 7 6 0 1.413182 -0.198936 0.408941 8 6 0 2.286421 0.706824 0.021962 9 1 0 1.369734 -0.487349 1.445527 10 1 0 2.962147 1.172723 0.713445 11 1 0 2.363104 1.020610 -1.003411 12 6 0 -1.787503 0.165272 0.209547 13 6 0 -1.444476 1.380737 -0.159783 14 1 0 -2.765196 0.006990 0.633094 15 1 0 -2.121762 2.205905 -0.045202 16 1 0 -0.482776 1.609970 -0.571002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010564 2.3970267 1.8677746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9042338308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160075 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037238 0.000009317 -0.000017469 2 1 -0.000008632 0.000002377 0.000008982 3 1 0.000001865 0.000001318 0.000014025 4 6 0.000026711 0.000002289 -0.000026277 5 1 -0.000012454 -0.000003712 -0.000004511 6 1 -0.000003422 -0.000022160 -0.000001276 7 6 -0.000028528 0.000009582 0.000016914 8 6 0.000002006 -0.000021907 0.000007822 9 1 -0.000004667 -0.000007321 0.000006945 10 1 0.000003953 0.000008832 -0.000000518 11 1 0.000002877 0.000000939 0.000002881 12 6 -0.000000131 0.000024434 0.000030488 13 6 0.000013567 -0.000021534 -0.000012638 14 1 -0.000022324 -0.000006459 -0.000006252 15 1 0.000004505 0.000008221 -0.000002057 16 1 -0.000012563 0.000015785 -0.000017060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037238 RMS 0.000014376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073263 RMS 0.000019185 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.44D-07 DEPred=-1.08D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.20D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00252 0.00524 0.01506 0.01989 Eigenvalues --- 0.02668 0.02805 0.02854 0.03797 0.04275 Eigenvalues --- 0.04888 0.05299 0.05647 0.09665 0.09931 Eigenvalues --- 0.12954 0.13561 0.14758 0.15724 0.16003 Eigenvalues --- 0.16031 0.16072 0.16147 0.20400 0.21667 Eigenvalues --- 0.22462 0.25371 0.28389 0.28914 0.35649 Eigenvalues --- 0.36686 0.37106 0.37214 0.37230 0.37231 Eigenvalues --- 0.37231 0.37246 0.37413 0.37649 0.44259 Eigenvalues --- 0.54355 0.69292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.03510180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42664 -0.25890 -0.13295 -0.02158 -0.01322 Iteration 1 RMS(Cart)= 0.00119792 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04855 0.00000 -0.00004 -0.00001 -0.00004 2.04850 R2 2.05558 -0.00001 -0.00002 -0.00001 -0.00003 2.05555 R3 2.91620 -0.00004 0.00006 -0.00002 0.00005 2.91624 R4 2.85708 0.00002 -0.00003 0.00005 0.00002 2.85711 R5 2.05606 0.00000 -0.00005 0.00003 -0.00002 2.05604 R6 2.05511 0.00000 -0.00003 -0.00003 -0.00006 2.05505 R7 2.85935 -0.00001 0.00002 0.00003 0.00005 2.85941 R8 2.48748 0.00000 0.00006 -0.00005 0.00001 2.48750 R9 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R10 2.02811 0.00000 -0.00001 -0.00001 -0.00002 2.02809 R11 2.03155 0.00000 0.00000 0.00001 0.00001 2.03155 R12 2.48657 -0.00001 0.00008 -0.00003 0.00004 2.48662 R13 2.03559 -0.00002 0.00001 -0.00005 -0.00004 2.03554 R14 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02892 R15 2.02343 0.00001 0.00000 -0.00004 -0.00005 2.02339 A1 1.86945 0.00000 -0.00004 0.00007 0.00002 1.86947 A2 1.92355 0.00001 0.00010 -0.00007 0.00003 1.92358 A3 1.92711 0.00000 0.00013 -0.00007 0.00006 1.92717 A4 1.87401 0.00000 0.00003 -0.00005 -0.00001 1.87399 A5 1.88731 0.00003 -0.00001 0.00019 0.00017 1.88748 A6 1.97808 -0.00004 -0.00020 -0.00005 -0.00026 1.97782 A7 1.90024 0.00002 -0.00005 -0.00008 -0.00012 1.90012 A8 1.89438 0.00002 0.00008 -0.00007 0.00000 1.89439 A9 2.03074 -0.00007 -0.00009 0.00002 -0.00007 2.03068 A10 1.85124 0.00000 -0.00004 0.00019 0.00015 1.85138 A11 1.89628 0.00002 0.00002 0.00000 0.00002 1.89630 A12 1.88283 0.00003 0.00008 -0.00003 0.00005 1.88288 A13 2.18302 -0.00002 0.00006 0.00001 0.00007 2.18310 A14 2.01216 0.00001 -0.00004 -0.00001 -0.00005 2.01211 A15 2.08755 0.00001 -0.00002 0.00000 -0.00002 2.08753 A16 2.12584 -0.00001 0.00000 -0.00005 -0.00005 2.12579 A17 2.12770 0.00000 -0.00003 0.00003 -0.00001 2.12770 A18 2.02964 0.00001 0.00004 0.00002 0.00006 2.02970 A19 2.21933 -0.00007 -0.00013 -0.00004 -0.00017 2.21917 A20 1.98921 0.00005 0.00009 0.00010 0.00019 1.98940 A21 2.07454 0.00002 0.00004 -0.00005 -0.00002 2.07452 A22 2.11242 0.00000 0.00004 -0.00002 0.00002 2.11244 A23 2.14086 -0.00002 -0.00001 -0.00001 -0.00003 2.14084 A24 2.02976 0.00002 -0.00002 0.00002 0.00000 2.02976 D1 -3.09073 0.00001 -0.00026 -0.00113 -0.00139 -3.09212 D2 1.18470 0.00000 -0.00023 -0.00127 -0.00150 1.18320 D3 -0.94175 0.00000 -0.00033 -0.00119 -0.00152 -0.94327 D4 1.16192 0.00001 -0.00027 -0.00115 -0.00142 1.16050 D5 -0.84583 -0.00001 -0.00025 -0.00129 -0.00154 -0.84737 D6 -2.97228 -0.00001 -0.00035 -0.00121 -0.00155 -2.97383 D7 -0.92114 -0.00001 -0.00016 -0.00132 -0.00148 -0.92262 D8 -2.92890 -0.00003 -0.00013 -0.00146 -0.00159 -2.93048 D9 1.22784 -0.00003 -0.00023 -0.00137 -0.00160 1.22624 D10 -0.25813 -0.00001 0.00028 0.00025 0.00053 -0.25759 D11 2.91606 -0.00001 0.00017 0.00020 0.00036 2.91643 D12 1.78198 0.00001 0.00029 0.00040 0.00069 1.78267 D13 -1.32702 0.00000 0.00018 0.00034 0.00052 -1.32649 D14 -2.42578 0.00001 0.00020 0.00043 0.00063 -2.42515 D15 0.74841 0.00001 0.00009 0.00038 0.00046 0.74887 D16 0.01636 0.00000 0.00094 0.00102 0.00197 0.01832 D17 -3.14054 0.00001 0.00076 0.00139 0.00215 -3.13838 D18 2.16740 -0.00002 0.00083 0.00093 0.00176 2.16916 D19 -0.98950 -0.00001 0.00066 0.00130 0.00195 -0.98754 D20 -2.11617 0.00001 0.00084 0.00113 0.00197 -2.11419 D21 1.01012 0.00001 0.00066 0.00150 0.00216 1.01229 D22 -3.10931 0.00000 -0.00019 0.00018 -0.00001 -3.10932 D23 0.03161 0.00000 -0.00010 0.00005 -0.00005 0.03157 D24 -0.00161 0.00001 -0.00008 0.00024 0.00017 -0.00145 D25 3.13931 0.00000 0.00002 0.00011 0.00013 3.13944 D26 3.12470 0.00000 -0.00008 0.00026 0.00018 3.12488 D27 -0.03562 -0.00001 0.00003 -0.00027 -0.00024 -0.03586 D28 -0.00093 0.00000 0.00010 -0.00012 -0.00001 -0.00094 D29 3.12194 -0.00002 0.00022 -0.00065 -0.00043 3.12150 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004584 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.032578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012225 1.210012 -0.018570 2 1 0 -0.754376 0.157486 -0.046955 3 1 0 -0.468032 1.694762 -0.826080 4 6 0 -0.531460 1.841252 1.305022 5 1 0 -0.845033 2.882732 1.332467 6 1 0 0.555951 1.853996 1.307133 7 6 0 -2.491475 1.397626 -0.268590 8 6 0 -3.298735 0.479456 -0.756452 9 1 0 -2.874691 2.379088 -0.046192 10 1 0 -4.337050 0.679254 -0.940248 11 1 0 -2.955206 -0.511277 -0.993464 12 6 0 -0.990622 1.163973 2.577827 13 6 0 -1.738322 0.085933 2.679125 14 1 0 -0.635993 1.637247 3.478122 15 1 0 -1.994410 -0.321910 3.638718 16 1 0 -2.138065 -0.422320 1.825692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084022 0.000000 3 H 1.087750 1.747067 0.000000 4 C 1.543209 2.170853 2.137073 0.000000 5 H 2.156675 3.055813 2.492535 1.088008 0.000000 6 H 2.152064 2.535480 2.371602 1.087488 1.738303 7 C 1.511916 2.145829 2.119765 2.552394 2.734903 8 C 2.511237 2.660980 3.081346 3.709714 4.019947 9 H 2.199154 3.071034 2.620789 2.757857 2.504770 10 H 3.490796 3.729044 4.001698 4.568806 4.713251 11 H 2.772802 2.487323 3.328762 4.085582 4.624077 12 C 2.596895 2.821048 3.484454 1.513132 2.127499 13 C 3.011367 2.899101 4.060595 2.534920 3.230099 14 H 3.542729 3.824902 4.307862 2.185156 2.489732 15 H 4.085001 3.918124 5.131396 3.502232 4.112128 16 H 2.708012 2.399496 3.781923 2.824188 3.583096 6 7 8 9 10 6 H 0.000000 7 C 3.460922 0.000000 8 C 4.583268 1.316327 0.000000 9 H 3.725119 1.076839 2.071928 0.000000 10 H 5.511097 2.091251 1.073219 2.413972 0.000000 11 H 4.818245 2.093896 1.075052 3.042698 1.824744 12 C 2.117235 3.226336 4.112587 3.451333 4.879589 13 C 3.205012 3.313125 3.793802 3.738615 4.495027 14 H 2.486142 4.187849 5.134422 4.240623 5.842736 15 H 4.083528 4.297783 4.654135 4.652832 5.239963 16 H 3.564862 2.796984 2.971165 3.448833 3.701273 11 12 13 14 15 11 H 0.000000 12 C 4.406833 0.000000 13 C 3.914764 1.315860 0.000000 14 H 5.476311 1.077163 2.064002 0.000000 15 H 4.734565 2.083490 1.073656 2.389432 0.000000 16 H 2.936541 2.097298 1.070730 3.037855 1.821478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456002 -0.930371 -0.505278 2 1 0 0.399825 -0.435163 -1.467939 3 1 0 0.851643 -1.928221 -0.681248 4 6 0 -0.956885 -1.093889 0.093478 5 1 0 -0.871103 -1.546429 1.079181 6 1 0 -1.510941 -1.803519 -0.516503 7 6 0 1.412593 -0.199071 0.409065 8 6 0 2.285686 0.706838 0.022087 9 1 0 1.368818 -0.487067 1.445754 10 1 0 2.961030 1.173110 0.713679 11 1 0 2.362611 1.020317 -1.003365 12 6 0 -1.786843 0.165937 0.209998 13 6 0 -1.443283 1.380936 -0.160452 14 1 0 -2.763979 0.008775 0.635187 15 1 0 -2.119606 2.206791 -0.045179 16 1 0 -0.481915 1.609128 -0.572959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984294 2.3985967 1.8685703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9172485529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000030 0.000121 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160166 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015086 0.000018234 0.000023839 2 1 -0.000012398 -0.000015339 0.000007793 3 1 -0.000001870 0.000002763 0.000003984 4 6 0.000003970 -0.000012437 -0.000022462 5 1 -0.000005266 -0.000000636 0.000003743 6 1 0.000019811 -0.000005367 -0.000000979 7 6 -0.000023908 0.000006637 -0.000006964 8 6 0.000025529 -0.000005974 0.000002651 9 1 -0.000003507 -0.000006213 0.000001033 10 1 -0.000004235 0.000001422 0.000001927 11 1 -0.000000541 0.000003763 -0.000001918 12 6 -0.000041616 -0.000007180 0.000004983 13 6 0.000015026 0.000023438 0.000004969 14 1 0.000005124 -0.000002898 -0.000003486 15 1 0.000013527 0.000002079 0.000002332 16 1 -0.000004732 -0.000002292 -0.000021444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041616 RMS 0.000012527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033657 RMS 0.000010765 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -9.20D-08 DEPred=-1.03D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 6.85D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00244 0.00516 0.01593 0.02035 Eigenvalues --- 0.02692 0.02805 0.02879 0.03784 0.04264 Eigenvalues --- 0.04923 0.05234 0.05422 0.09664 0.09960 Eigenvalues --- 0.12930 0.13541 0.14643 0.15966 0.16005 Eigenvalues --- 0.16028 0.16074 0.16203 0.21398 0.21710 Eigenvalues --- 0.22847 0.25997 0.28340 0.28878 0.35272 Eigenvalues --- 0.36677 0.37179 0.37223 0.37230 0.37231 Eigenvalues --- 0.37235 0.37281 0.37433 0.37805 0.41029 Eigenvalues --- 0.54329 0.69888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.48965224D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92161 0.25129 -0.22794 0.05427 0.00077 Iteration 1 RMS(Cart)= 0.00044548 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04850 0.00001 0.00000 0.00002 0.00001 2.04852 R2 2.05555 0.00000 0.00000 -0.00001 -0.00002 2.05553 R3 2.91624 -0.00003 -0.00002 -0.00003 -0.00005 2.91620 R4 2.85711 0.00001 0.00001 0.00002 0.00003 2.85714 R5 2.05604 0.00000 0.00000 0.00000 0.00000 2.05603 R6 2.05505 0.00002 0.00000 0.00002 0.00002 2.05507 R7 2.85941 -0.00001 -0.00001 0.00000 0.00000 2.85940 R8 2.48750 -0.00001 0.00000 0.00000 0.00000 2.48750 R9 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R10 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R11 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 R12 2.48662 -0.00003 0.00000 -0.00002 -0.00002 2.48660 R13 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R14 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02339 0.00002 0.00000 0.00003 0.00003 2.02342 A1 1.86947 0.00001 0.00002 0.00005 0.00006 1.86954 A2 1.92358 0.00000 0.00000 -0.00002 -0.00002 1.92356 A3 1.92717 -0.00002 0.00001 -0.00012 -0.00011 1.92706 A4 1.87399 -0.00001 -0.00003 0.00003 0.00000 1.87400 A5 1.88748 0.00000 0.00002 0.00000 0.00002 1.88750 A6 1.97782 0.00002 -0.00002 0.00008 0.00005 1.97787 A7 1.90012 0.00001 0.00001 0.00001 0.00002 1.90013 A8 1.89439 0.00000 -0.00001 0.00002 0.00001 1.89439 A9 2.03068 -0.00002 -0.00002 -0.00008 -0.00010 2.03057 A10 1.85138 0.00000 0.00003 0.00004 0.00006 1.85145 A11 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A12 1.88288 0.00001 0.00000 0.00003 0.00003 1.88291 A13 2.18310 -0.00003 -0.00001 -0.00009 -0.00010 2.18300 A14 2.01211 0.00002 0.00001 0.00006 0.00007 2.01218 A15 2.08753 0.00001 0.00000 0.00003 0.00003 2.08756 A16 2.12579 0.00000 -0.00001 -0.00001 -0.00002 2.12577 A17 2.12770 0.00000 -0.00001 0.00001 0.00000 2.12770 A18 2.02970 0.00000 0.00001 0.00000 0.00001 2.02971 A19 2.21917 -0.00002 -0.00002 -0.00007 -0.00009 2.21907 A20 1.98940 0.00001 0.00001 0.00004 0.00005 1.98946 A21 2.07452 0.00001 0.00001 0.00003 0.00003 2.07456 A22 2.11244 -0.00001 0.00000 -0.00003 -0.00003 2.11241 A23 2.14084 -0.00001 -0.00001 -0.00002 -0.00003 2.14081 A24 2.02976 0.00001 0.00001 0.00006 0.00007 2.02983 D1 -3.09212 0.00001 0.00016 -0.00026 -0.00010 -3.09222 D2 1.18320 0.00000 0.00013 -0.00031 -0.00019 1.18301 D3 -0.94327 0.00000 0.00014 -0.00031 -0.00016 -0.94343 D4 1.16050 0.00000 0.00015 -0.00031 -0.00016 1.16034 D5 -0.84737 0.00000 0.00012 -0.00037 -0.00025 -0.84762 D6 -2.97383 0.00000 0.00014 -0.00037 -0.00023 -2.97406 D7 -0.92262 0.00000 0.00015 -0.00037 -0.00022 -0.92284 D8 -2.93048 -0.00001 0.00012 -0.00043 -0.00031 -2.93079 D9 1.22624 -0.00001 0.00014 -0.00043 -0.00029 1.22596 D10 -0.25759 0.00000 -0.00010 -0.00082 -0.00092 -0.25851 D11 2.91643 0.00000 -0.00017 -0.00075 -0.00092 2.91550 D12 1.78267 0.00000 -0.00006 -0.00083 -0.00090 1.78178 D13 -1.32649 0.00000 -0.00013 -0.00077 -0.00090 -1.32739 D14 -2.42515 0.00000 -0.00009 -0.00075 -0.00085 -2.42600 D15 0.74887 0.00000 -0.00016 -0.00069 -0.00085 0.74802 D16 0.01832 0.00000 0.00020 0.00012 0.00032 0.01864 D17 -3.13838 0.00000 0.00001 -0.00006 -0.00005 -3.13843 D18 2.16916 0.00000 0.00020 0.00007 0.00026 2.16943 D19 -0.98754 -0.00001 0.00000 -0.00011 -0.00010 -0.98765 D20 -2.11419 0.00001 0.00023 0.00013 0.00036 -2.11384 D21 1.01229 0.00000 0.00004 -0.00005 -0.00001 1.01227 D22 -3.10932 0.00000 0.00006 -0.00019 -0.00013 -3.10944 D23 0.03157 0.00000 -0.00006 0.00002 -0.00004 0.03153 D24 -0.00145 0.00000 0.00013 -0.00026 -0.00012 -0.00157 D25 3.13944 0.00000 0.00001 -0.00005 -0.00004 3.13940 D26 3.12488 -0.00001 -0.00010 -0.00033 -0.00044 3.12444 D27 -0.03586 -0.00001 -0.00010 -0.00010 -0.00019 -0.03605 D28 -0.00094 0.00000 0.00010 -0.00015 -0.00005 -0.00100 D29 3.12150 0.00000 0.00011 0.00009 0.00019 3.12169 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.541013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012328 1.209911 -0.018430 2 1 0 -0.754593 0.157346 -0.046692 3 1 0 -0.468233 1.694534 -0.826070 4 6 0 -0.531337 1.841257 1.305001 5 1 0 -0.844692 2.882804 1.332321 6 1 0 0.556088 1.853707 1.307067 7 6 0 -2.491629 1.397479 -0.268285 8 6 0 -3.298658 0.479454 -0.756806 9 1 0 -2.875064 2.378691 -0.045188 10 1 0 -4.337046 0.679109 -0.940358 11 1 0 -2.954877 -0.511012 -0.994550 12 6 0 -0.990678 1.164220 2.577866 13 6 0 -1.738382 0.086190 2.679140 14 1 0 -0.635923 1.637418 3.478143 15 1 0 -1.994310 -0.321745 3.638734 16 1 0 -2.138081 -0.422053 1.825660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.087741 1.747107 0.000000 4 C 1.543185 2.170823 2.137047 0.000000 5 H 2.156664 3.055800 2.492460 1.088006 0.000000 6 H 2.152055 2.535387 2.371674 1.087498 1.738351 7 C 1.511933 2.145770 2.119788 2.552433 2.735056 8 C 2.511189 2.660879 3.080994 3.709935 4.020260 9 H 2.199215 3.070956 2.621199 2.757698 2.504809 10 H 3.490767 3.728920 4.001484 4.568988 4.713584 11 H 2.772703 2.487244 3.328096 4.085908 4.624413 12 C 2.596789 2.820964 3.484389 1.513130 2.127493 13 C 3.011111 2.898803 4.060363 2.534853 3.230116 14 H 3.542664 3.824808 4.307857 2.185186 2.489804 15 H 4.084741 3.917753 5.131157 3.502168 4.112213 16 H 2.707637 2.399050 3.781535 2.824055 3.583060 6 7 8 9 10 6 H 0.000000 7 C 3.460991 0.000000 8 C 4.583361 1.316327 0.000000 9 H 3.725185 1.076834 2.071939 0.000000 10 H 5.511203 2.091244 1.073222 2.413980 0.000000 11 H 4.818320 2.093895 1.075049 3.042703 1.824752 12 C 2.117264 3.226119 4.112872 3.450545 4.879694 13 C 3.204885 3.312730 3.794054 3.737588 4.495039 14 H 2.486211 4.187713 5.134767 4.239940 5.842929 15 H 4.083355 4.297425 4.654462 4.651812 5.240058 16 H 3.564627 2.796481 2.971328 3.447809 3.701198 11 12 13 14 15 11 H 0.000000 12 C 4.407566 0.000000 13 C 3.915674 1.315852 0.000000 14 H 5.477069 1.077156 2.064009 0.000000 15 H 4.735592 2.083461 1.073653 2.389419 0.000000 16 H 2.937457 2.097286 1.070746 3.037861 1.821529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455885 -0.930285 -0.505153 2 1 0 0.399791 -0.435026 -1.467801 3 1 0 0.851603 -1.928105 -0.681060 4 6 0 -0.957047 -1.093870 0.093413 5 1 0 -0.871399 -1.546545 1.079063 6 1 0 -1.511084 -1.803348 -0.516781 7 6 0 1.412366 -0.198853 0.409229 8 6 0 2.286026 0.706406 0.022007 9 1 0 1.367998 -0.486137 1.446085 10 1 0 2.961199 1.172924 0.713605 11 1 0 2.363555 1.019126 -1.003627 12 6 0 -1.786856 0.166042 0.210034 13 6 0 -1.443118 1.380949 -0.160521 14 1 0 -2.764087 0.008989 0.635027 15 1 0 -2.119441 2.206843 -0.045554 16 1 0 -0.481676 1.608942 -0.573008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9194854271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000022 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160194 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009411 0.000015289 0.000015009 2 1 -0.000002184 -0.000006807 0.000001769 3 1 0.000001868 0.000000473 -0.000001665 4 6 -0.000014369 -0.000006095 -0.000014629 5 1 0.000000830 0.000002626 -0.000000767 6 1 0.000010722 -0.000002347 0.000002342 7 6 -0.000015137 0.000003350 -0.000007771 8 6 0.000013211 0.000000545 0.000011087 9 1 -0.000003609 -0.000005000 0.000003032 10 1 -0.000000879 0.000000946 -0.000005597 11 1 -0.000000976 0.000000595 -0.000000090 12 6 -0.000007207 -0.000019557 -0.000002363 13 6 0.000017892 0.000006202 0.000004435 14 1 -0.000000885 0.000003912 -0.000000508 15 1 -0.000002375 0.000004048 0.000000864 16 1 -0.000006311 0.000001821 -0.000005147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019557 RMS 0.000007647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017899 RMS 0.000005098 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-2.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.42D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00173 0.00208 0.00492 0.01737 0.02033 Eigenvalues --- 0.02703 0.02843 0.03511 0.03958 0.04360 Eigenvalues --- 0.04946 0.05155 0.05394 0.09689 0.10024 Eigenvalues --- 0.12859 0.13505 0.14533 0.15901 0.16022 Eigenvalues --- 0.16050 0.16076 0.16292 0.20598 0.21845 Eigenvalues --- 0.22477 0.26133 0.28530 0.28856 0.35352 Eigenvalues --- 0.36687 0.37187 0.37224 0.37230 0.37232 Eigenvalues --- 0.37254 0.37263 0.37319 0.37751 0.39983 Eigenvalues --- 0.54279 0.67652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.83996952D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18042 -0.07127 -0.26213 0.09974 0.05324 Iteration 1 RMS(Cart)= 0.00039902 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04852 0.00001 0.00001 0.00001 0.00002 2.04854 R2 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R3 2.91620 -0.00002 -0.00003 -0.00004 -0.00007 2.91613 R4 2.85714 0.00001 0.00002 0.00002 0.00004 2.85718 R5 2.05603 0.00000 0.00000 0.00000 0.00001 2.05604 R6 2.05507 0.00001 0.00001 0.00001 0.00002 2.05510 R7 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R8 2.48750 -0.00001 -0.00001 0.00000 -0.00001 2.48749 R9 2.03492 0.00000 0.00000 0.00000 -0.00001 2.03491 R10 2.02810 0.00000 0.00000 0.00001 0.00001 2.02810 R11 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R12 2.48660 -0.00002 -0.00002 0.00001 -0.00001 2.48659 R13 2.03553 0.00000 -0.00001 0.00001 0.00000 2.03553 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02342 0.00001 0.00001 0.00001 0.00002 2.02343 A1 1.86954 0.00000 0.00003 -0.00002 0.00001 1.86955 A2 1.92356 0.00000 -0.00003 0.00001 -0.00003 1.92354 A3 1.92706 -0.00001 -0.00007 0.00000 -0.00007 1.92699 A4 1.87400 0.00000 0.00000 0.00001 0.00001 1.87400 A5 1.88750 0.00000 0.00003 -0.00003 0.00001 1.88751 A6 1.97787 0.00001 0.00004 0.00003 0.00007 1.97795 A7 1.90013 0.00000 0.00000 0.00002 0.00002 1.90016 A8 1.89439 0.00000 -0.00002 0.00001 -0.00001 1.89438 A9 2.03057 0.00000 -0.00002 0.00001 -0.00001 2.03056 A10 1.85145 0.00000 0.00005 -0.00004 0.00000 1.85145 A11 1.89630 0.00000 0.00000 0.00002 0.00002 1.89632 A12 1.88291 0.00000 -0.00001 -0.00001 -0.00002 1.88289 A13 2.18300 -0.00001 -0.00005 -0.00004 -0.00009 2.18291 A14 2.01218 0.00001 0.00004 0.00004 0.00007 2.01226 A15 2.08756 0.00000 0.00001 0.00001 0.00002 2.08757 A16 2.12577 0.00000 -0.00001 0.00002 0.00001 2.12578 A17 2.12770 0.00000 0.00000 0.00000 0.00001 2.12771 A18 2.02971 0.00000 0.00001 -0.00002 -0.00001 2.02970 A19 2.21907 0.00000 0.00000 0.00001 0.00000 2.21908 A20 1.98946 -0.00001 0.00001 -0.00002 -0.00002 1.98944 A21 2.07456 0.00000 0.00000 0.00002 0.00001 2.07457 A22 2.11241 0.00000 -0.00002 0.00000 -0.00002 2.11239 A23 2.14081 0.00000 -0.00001 0.00000 -0.00001 2.14080 A24 2.02983 0.00000 0.00003 0.00000 0.00003 2.02985 D1 -3.09222 0.00000 0.00002 -0.00025 -0.00023 -3.09245 D2 1.18301 0.00000 -0.00003 -0.00021 -0.00024 1.18277 D3 -0.94343 0.00000 0.00001 -0.00020 -0.00019 -0.94362 D4 1.16034 0.00000 0.00000 -0.00023 -0.00024 1.16010 D5 -0.84762 0.00000 -0.00005 -0.00019 -0.00025 -0.84787 D6 -2.97406 0.00000 -0.00001 -0.00019 -0.00020 -2.97425 D7 -0.92284 0.00000 -0.00007 -0.00023 -0.00029 -0.92313 D8 -2.93079 0.00000 -0.00012 -0.00019 -0.00030 -2.93109 D9 1.22596 0.00000 -0.00007 -0.00018 -0.00025 1.22570 D10 -0.25851 0.00000 -0.00009 -0.00047 -0.00056 -0.25908 D11 2.91550 0.00000 -0.00009 -0.00054 -0.00063 2.91487 D12 1.78178 0.00000 -0.00007 -0.00051 -0.00058 1.78119 D13 -1.32739 0.00000 -0.00007 -0.00058 -0.00065 -1.32804 D14 -2.42600 0.00000 -0.00003 -0.00050 -0.00053 -2.42652 D15 0.74802 0.00000 -0.00003 -0.00057 -0.00059 0.74743 D16 0.01864 0.00000 -0.00014 0.00003 -0.00011 0.01854 D17 -3.13843 0.00000 -0.00013 0.00008 -0.00005 -3.13848 D18 2.16943 0.00000 -0.00015 0.00008 -0.00007 2.16936 D19 -0.98765 0.00000 -0.00014 0.00013 -0.00001 -0.98766 D20 -2.11384 0.00000 -0.00010 0.00003 -0.00006 -2.11390 D21 1.01227 0.00000 -0.00008 0.00008 -0.00001 1.01226 D22 -3.10944 0.00000 0.00003 0.00007 0.00010 -3.10934 D23 0.03153 0.00000 -0.00001 -0.00002 -0.00003 0.03149 D24 -0.00157 0.00001 0.00003 0.00015 0.00018 -0.00140 D25 3.13940 0.00000 -0.00001 0.00005 0.00004 3.13944 D26 3.12444 0.00000 -0.00003 0.00016 0.00013 3.12458 D27 -0.03605 0.00000 -0.00009 0.00001 -0.00008 -0.03614 D28 -0.00100 0.00000 -0.00004 0.00011 0.00008 -0.00092 D29 3.12169 -0.00001 -0.00010 -0.00004 -0.00014 3.12155 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.443510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5432 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5119 -DE/DX = 0.0 ! ! R5 R(4,5) 1.088 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0732 -DE/DX = 0.0 ! ! R11 R(8,11) 1.075 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3159 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1165 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2121 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4124 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.3721 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.1459 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.3239 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.8696 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.5407 -DE/DX = 0.0 ! ! A9 A(1,4,12) 116.3432 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0802 -DE/DX = 0.0 ! ! A11 A(5,4,12) 108.6497 -DE/DX = 0.0 ! ! A12 A(6,4,12) 107.883 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0764 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.2897 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6082 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7978 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9082 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.294 -DE/DX = 0.0 ! ! A19 A(4,12,13) 127.1435 -DE/DX = 0.0 ! ! A20 A(4,12,14) 113.9875 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8633 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.032 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6592 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3006 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.1711 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.7815 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -54.0545 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.4824 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -48.565 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -170.401 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -52.8746 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -167.922 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 70.2421 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -14.8117 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 167.0461 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 102.0883 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -76.0539 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -138.9994 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 42.8584 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 1.0683 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -179.8189 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 124.2991 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -56.588 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -121.1139 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 57.9989 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -178.158 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.8064 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0901 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8743 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.0174 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -2.0656 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.057 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012328 1.209911 -0.018430 2 1 0 -0.754593 0.157346 -0.046692 3 1 0 -0.468233 1.694534 -0.826070 4 6 0 -0.531337 1.841257 1.305001 5 1 0 -0.844692 2.882804 1.332321 6 1 0 0.556088 1.853707 1.307067 7 6 0 -2.491629 1.397479 -0.268285 8 6 0 -3.298658 0.479454 -0.756806 9 1 0 -2.875064 2.378691 -0.045188 10 1 0 -4.337046 0.679109 -0.940358 11 1 0 -2.954877 -0.511012 -0.994550 12 6 0 -0.990678 1.164220 2.577866 13 6 0 -1.738382 0.086190 2.679140 14 1 0 -0.635923 1.637418 3.478143 15 1 0 -1.994310 -0.321745 3.638734 16 1 0 -2.138081 -0.422053 1.825660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.087741 1.747107 0.000000 4 C 1.543185 2.170823 2.137047 0.000000 5 H 2.156664 3.055800 2.492460 1.088006 0.000000 6 H 2.152055 2.535387 2.371674 1.087498 1.738351 7 C 1.511933 2.145770 2.119788 2.552433 2.735056 8 C 2.511189 2.660879 3.080994 3.709935 4.020260 9 H 2.199215 3.070956 2.621199 2.757698 2.504809 10 H 3.490767 3.728920 4.001484 4.568988 4.713584 11 H 2.772703 2.487244 3.328096 4.085908 4.624413 12 C 2.596789 2.820964 3.484389 1.513130 2.127493 13 C 3.011111 2.898803 4.060363 2.534853 3.230116 14 H 3.542664 3.824808 4.307857 2.185186 2.489804 15 H 4.084741 3.917753 5.131157 3.502168 4.112213 16 H 2.707637 2.399050 3.781535 2.824055 3.583060 6 7 8 9 10 6 H 0.000000 7 C 3.460991 0.000000 8 C 4.583361 1.316327 0.000000 9 H 3.725185 1.076834 2.071939 0.000000 10 H 5.511203 2.091244 1.073222 2.413980 0.000000 11 H 4.818320 2.093895 1.075049 3.042703 1.824752 12 C 2.117264 3.226119 4.112872 3.450545 4.879694 13 C 3.204885 3.312730 3.794054 3.737588 4.495039 14 H 2.486211 4.187713 5.134767 4.239940 5.842929 15 H 4.083355 4.297425 4.654462 4.651812 5.240058 16 H 3.564627 2.796481 2.971328 3.447809 3.701198 11 12 13 14 15 11 H 0.000000 12 C 4.407566 0.000000 13 C 3.915674 1.315852 0.000000 14 H 5.477069 1.077156 2.064009 0.000000 15 H 4.735592 2.083461 1.073653 2.389419 0.000000 16 H 2.937457 2.097286 1.070746 3.037861 1.821529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455885 -0.930285 -0.505153 2 1 0 0.399791 -0.435026 -1.467801 3 1 0 0.851603 -1.928105 -0.681060 4 6 0 -0.957047 -1.093870 0.093413 5 1 0 -0.871399 -1.546545 1.079063 6 1 0 -1.511084 -1.803348 -0.516781 7 6 0 1.412366 -0.198853 0.409229 8 6 0 2.286026 0.706406 0.022007 9 1 0 1.367998 -0.486137 1.446085 10 1 0 2.961199 1.172924 0.713605 11 1 0 2.363555 1.019126 -1.003627 12 6 0 -1.786856 0.166042 0.210034 13 6 0 -1.443118 1.380949 -0.160521 14 1 0 -2.764087 0.008989 0.635027 15 1 0 -2.119441 2.206843 -0.045554 16 1 0 -0.481676 1.608942 -0.573008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54387 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32663 0.34770 0.35550 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42509 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61771 0.87422 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97483 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09455 1.11625 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23742 1.29958 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48266 1.57867 1.63411 1.67193 Alpha virt. eigenvalues -- 1.73037 1.77552 2.02164 2.05141 2.26913 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445808 0.390943 0.388919 0.254156 -0.043154 -0.040381 2 H 0.390943 0.491462 -0.023219 -0.039255 0.003137 -0.001613 3 H 0.388919 -0.023219 0.501123 -0.046788 -0.000897 -0.002448 4 C 0.254156 -0.039255 -0.046788 5.439355 0.382863 0.388649 5 H -0.043154 0.003137 -0.000897 0.382863 0.519208 -0.029128 6 H -0.040381 -0.001613 -0.002448 0.388649 -0.029128 0.507667 7 C 0.264599 -0.049037 -0.050420 -0.084714 -0.002435 0.003671 8 C -0.079077 0.001949 -0.000591 0.001825 0.000102 -0.000045 9 H -0.040475 0.002113 0.000517 -0.000976 0.002458 -0.000016 10 H 0.002574 0.000043 -0.000070 -0.000067 0.000000 0.000000 11 H -0.001588 0.002021 0.000127 0.000025 0.000003 0.000000 12 C -0.071118 -0.001169 0.003429 0.263887 -0.049252 -0.050225 13 C -0.002012 0.001615 -0.000061 -0.069264 0.001096 0.000785 14 H 0.002197 0.000004 -0.000030 -0.042545 -0.000601 -0.000552 15 H -0.000002 -0.000025 0.000000 0.002569 -0.000053 -0.000055 16 H -0.001656 0.000412 0.000124 -0.003630 0.000062 0.000054 7 8 9 10 11 12 1 C 0.264599 -0.079077 -0.040475 0.002574 -0.001588 -0.071118 2 H -0.049037 0.001949 0.002113 0.000043 0.002021 -0.001169 3 H -0.050420 -0.000591 0.000517 -0.000070 0.000127 0.003429 4 C -0.084714 0.001825 -0.000976 -0.000067 0.000025 0.263887 5 H -0.002435 0.000102 0.002458 0.000000 0.000003 -0.049252 6 H 0.003671 -0.000045 -0.000016 0.000000 0.000000 -0.050225 7 C 5.271361 0.546574 0.398271 -0.050908 -0.055821 0.004360 8 C 0.546574 5.197699 -0.039816 0.396764 0.400337 0.000093 9 H 0.398271 -0.039816 0.456267 -0.002193 0.002297 0.000289 10 H -0.050908 0.396764 -0.002193 0.465348 -0.021718 0.000000 11 H -0.055821 0.400337 0.002297 -0.021718 0.472056 -0.000004 12 C 0.004360 0.000093 0.000289 0.000000 -0.000004 5.253979 13 C -0.003289 -0.001601 -0.000007 0.000009 -0.000025 0.547568 14 H -0.000058 0.000000 -0.000009 0.000000 0.000000 0.404300 15 H 0.000031 0.000015 0.000000 0.000000 0.000000 -0.052781 16 H 0.001545 0.002507 0.000087 0.000011 0.000276 -0.048625 13 14 15 16 1 C -0.002012 0.002197 -0.000002 -0.001656 2 H 0.001615 0.000004 -0.000025 0.000412 3 H -0.000061 -0.000030 0.000000 0.000124 4 C -0.069264 -0.042545 0.002569 -0.003630 5 H 0.001096 -0.000601 -0.000053 0.000062 6 H 0.000785 -0.000552 -0.000055 0.000054 7 C -0.003289 -0.000058 0.000031 0.001545 8 C -0.001601 0.000000 0.000015 0.002507 9 H -0.000007 -0.000009 0.000000 0.000087 10 H 0.000009 0.000000 0.000000 0.000011 11 H -0.000025 0.000000 0.000000 0.000276 12 C 0.547568 0.404300 -0.052781 -0.048625 13 C 5.207922 -0.045006 0.396974 0.394875 14 H -0.045006 0.466370 -0.002798 0.002184 15 H 0.396974 -0.002798 0.469747 -0.021079 16 H 0.394875 0.002184 -0.021079 0.450804 Mulliken charges: 1 1 C -0.469732 2 H 0.220618 3 H 0.230286 4 C -0.446090 5 H 0.216591 6 H 0.223636 7 C -0.193730 8 C -0.426736 9 H 0.221195 10 H 0.210205 11 H 0.202014 12 C -0.204731 13 C -0.429580 14 H 0.216547 15 H 0.207459 16 H 0.222048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018828 4 C -0.005863 7 C 0.027465 8 C -0.014518 12 C 0.011815 13 C -0.000072 Electronic spatial extent (au): = 702.2756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -0.5198 Z= 0.0289 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0996 YY= -37.8957 ZZ= -38.9861 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4391 YY= 0.7648 ZZ= -0.3256 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2968 YYY= 0.1520 ZZZ= 0.6316 XYY= -1.6947 XXY= 5.1649 XXZ= 4.5843 XZZ= 4.2983 YZZ= -1.6715 YYZ= -1.5585 XYZ= -0.5775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4518 YYYY= -260.9330 ZZZZ= -88.6587 XXXY= 16.2402 XXXZ= -5.0997 YYYX= -5.9736 YYYZ= -0.4108 ZZZX= -0.1218 ZZZY= -3.3122 XXYY= -137.9695 XXZZ= -116.5451 YYZZ= -60.3666 XXYZ= 2.5620 YYXZ= 0.1668 ZZXY= 5.1063 N-N= 2.209194854271D+02 E-N=-9.800679986451D+02 KE= 2.312718288451D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.0123278789,1.209910968,-0.0184301855|H,-0.7545932 159,0.157345683,-0.0466917078|H,-0.4682325286,1.6945344353,-0.82606987 96|C,-0.5313369336,1.841257337,1.305000599|H,-0.8446919986,2.882803756 7,1.3323208692|H,0.5560877314,1.8537066445,1.3070665077|C,-2.491629197 3,1.3974792084,-0.2682854133|C,-3.2986575198,0.4794540935,-0.756806219 9|H,-2.8750637138,2.3786908808,-0.0451875706|H,-4.3370463993,0.6791094 172,-0.9403580986|H,-2.9548768789,-0.5110119129,-0.9945495652|C,-0.990 6780423,1.1642198356,2.5778664677|C,-1.7383817432,0.0861897953,2.67913 97811|H,-0.6359231694,1.6374183312,3.4781432268|H,-1.9943097169,-0.321 7448844,3.6387340564|H,-2.1380805848,-0.4220532792,1.8256604426||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=9.487e-009|RMSF=7.6 47e-006|Dipole=0.151173,0.1419828,-0.0384137|Quadrupole=-0.0299812,0.8 989077,-0.8689266,1.0088188,0.2543404,0.6255781|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:33:46 2015.