Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10884. 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 23-Nov-2015 ****************************************** %chk=H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.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; ------------------------------ Optimise_cyclopentadiene_app_2 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.90667 -0.69817 2.28275 H -1.55108 -1.68964 2.09452 H -2.81544 -0.55021 2.82786 C -4.16778 3.43197 4.38642 H -4.72095 2.58845 4.74331 H -4.52337 4.42344 4.57465 C -1.20605 0.37019 1.83074 H -0.29728 0.22223 1.28562 C -3.01678 3.24458 3.69602 H -2.46361 4.0881 3.33913 C -1.71784 1.79717 2.10164 H -0.88642 2.46715 2.17078 H -2.35793 2.10448 1.30118 C -2.50499 1.81759 3.42511 H -1.86491 1.51028 4.22558 H -3.33641 1.14762 3.35597 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(1,7) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,9) 1.3552 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,11) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,14) 1.54 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A5 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A6 A(6,4,9) 120.0 estimate D2E/DX2 ! ! A7 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A8 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A9 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A10 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A11 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A12 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A13 A(7,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(7,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(7,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(9,14,11) 109.4712 estimate D2E/DX2 ! ! A20 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(9,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,7,11) -179.9998 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,7,11) 0.0001 estimate D2E/DX2 ! ! D5 D(5,4,9,10) -179.9999 estimate D2E/DX2 ! ! D6 D(5,4,9,14) 0.0001 estimate D2E/DX2 ! ! D7 D(6,4,9,10) 0.0001 estimate D2E/DX2 ! ! D8 D(6,4,9,14) -179.9999 estimate D2E/DX2 ! ! D9 D(1,7,11,12) 150.0 estimate D2E/DX2 ! ! D10 D(1,7,11,13) -90.0 estimate D2E/DX2 ! ! D11 D(1,7,11,14) 30.0 estimate D2E/DX2 ! ! D12 D(8,7,11,12) -30.0 estimate D2E/DX2 ! ! D13 D(8,7,11,13) 90.0 estimate D2E/DX2 ! ! D14 D(8,7,11,14) -150.0 estimate D2E/DX2 ! ! D15 D(4,9,14,11) 150.0 estimate D2E/DX2 ! ! D16 D(4,9,14,15) -90.0 estimate D2E/DX2 ! ! D17 D(4,9,14,16) 30.0 estimate D2E/DX2 ! ! D18 D(10,9,14,11) -30.0 estimate D2E/DX2 ! ! D19 D(10,9,14,15) 90.0 estimate D2E/DX2 ! ! D20 D(10,9,14,16) -150.0 estimate D2E/DX2 ! ! D21 D(7,11,14,9) 180.0 estimate D2E/DX2 ! ! D22 D(7,11,14,15) 60.0 estimate D2E/DX2 ! ! D23 D(7,11,14,16) -60.0 estimate D2E/DX2 ! ! D24 D(12,11,14,9) 60.0 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -60.0 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -180.0 estimate D2E/DX2 ! ! D27 D(13,11,14,9) -60.0 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 60.0 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 -1.906672 -0.698167 2.282746 2 1 0 -1.551078 -1.689643 2.094521 3 1 0 -2.815442 -0.550213 2.827858 4 6 0 -4.167777 3.431967 4.386425 5 1 0 -4.720953 2.588446 4.743311 6 1 0 -4.523371 4.423443 4.574650 7 6 0 -1.206051 0.370189 1.830736 8 1 0 -0.297281 0.222235 1.285623 9 6 0 -3.016783 3.244577 3.696017 10 1 0 -2.463606 4.088099 3.339131 11 6 0 -1.717839 1.797173 2.101642 12 1 0 -0.886423 2.467148 2.170783 13 1 0 -2.357927 2.104484 1.301176 14 6 0 -2.504995 1.817593 3.425110 15 1 0 -1.864906 1.510282 4.225577 16 1 0 -3.336411 1.147618 3.355969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 5.157138 6.191190 4.485053 0.000000 5 H 4.977588 5.946952 4.141390 1.070000 0.000000 6 H 6.191190 7.235702 5.541260 1.070000 1.853294 7 C 1.355200 2.105120 2.105120 4.967682 5.075264 8 H 2.105120 2.425200 3.052261 5.907461 6.092901 9 C 4.333002 5.390696 3.898034 1.355200 2.105120 10 H 4.932997 5.980306 4.679650 2.105120 3.052261 11 C 2.509019 3.490808 2.691159 3.727598 4.077159 12 H 3.327561 4.210284 3.641061 4.075197 4.619116 13 H 3.003658 3.959267 3.096368 3.815302 4.203143 14 C 2.827019 3.870546 2.461624 2.509019 2.691159 15 H 2.941697 3.857383 2.665103 3.003658 3.096367 16 H 2.569607 3.581719 1.852819 2.640315 2.432624 6 7 8 9 10 6 H 0.000000 7 C 5.912914 0.000000 8 H 6.806445 1.070000 0.000000 9 C 2.105120 3.875582 4.726546 0.000000 10 H 2.425200 4.204707 4.884134 1.070000 0.000000 11 C 4.569910 1.540000 2.272510 2.514809 2.708485 12 H 4.778395 2.148263 2.483995 2.732978 2.545589 13 H 4.558767 2.148263 2.790944 2.732978 2.845902 14 C 3.490808 2.514809 3.463607 1.540000 2.272510 15 H 3.959267 2.732978 3.572092 2.148263 2.790944 16 H 3.691218 2.732978 3.791962 2.148263 3.067328 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.468846 3.024610 1.070000 0.000000 16 H 2.148263 3.024610 2.468846 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323172 0.933132 -0.067650 2 1 0 -3.321436 1.294629 0.065355 3 1 0 -1.526075 1.620960 -0.258512 4 6 0 2.815414 0.501767 -0.137795 5 1 0 2.614248 1.551093 -0.195652 6 1 0 3.813678 0.140270 -0.270799 7 6 0 -2.068387 -0.395883 0.005631 8 1 0 -2.865484 -1.083712 0.196492 9 6 0 1.805857 -0.369396 0.103939 10 1 0 2.007024 -1.418722 0.161798 11 6 0 -0.631633 -0.916169 -0.185793 12 1 0 -0.498164 -1.812576 0.383013 13 1 0 -0.462157 -1.122656 -1.221911 14 6 0 0.369104 0.150889 0.295363 15 1 0 0.199627 0.357376 1.331481 16 1 0 0.235635 1.047296 -0.273442 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617413 1.6285621 1.4529472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3561399590 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= 8.12D-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=4722648. 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) = -231.676245358 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243623 0.394601 0.399570 -0.000002 -0.000002 0.000000 2 H 0.394601 0.459017 -0.018608 0.000000 0.000000 0.000000 3 H 0.399570 -0.018608 0.461821 -0.000015 -0.000001 0.000000 4 C -0.000002 0.000000 -0.000015 5.213097 0.400207 0.393539 5 H -0.000002 0.000000 -0.000001 0.400207 0.464062 -0.019014 6 H 0.000000 0.000000 0.000000 0.393539 -0.019014 0.465518 7 C 0.533238 -0.048936 -0.054195 -0.000078 0.000000 0.000000 8 H -0.039961 -0.001482 0.001874 0.000000 0.000000 0.000000 9 C 0.000239 -0.000001 0.000127 0.540816 -0.054140 -0.051050 10 H -0.000005 0.000000 -0.000002 -0.038837 0.001989 -0.001299 11 C -0.084850 0.002516 -0.001725 0.003020 0.000019 -0.000074 12 H 0.002799 -0.000041 0.000043 0.000077 0.000001 0.000000 13 H -0.000711 -0.000065 0.000158 0.000115 0.000008 -0.000003 14 C -0.015879 0.000206 -0.001484 -0.085174 -0.001527 0.002684 15 H 0.001930 -0.000050 -0.000320 -0.001390 0.000269 -0.000057 16 H -0.002806 0.000034 0.002135 0.000597 0.001609 0.000054 7 8 9 10 11 12 1 C 0.533238 -0.039961 0.000239 -0.000005 -0.084850 0.002799 2 H -0.048936 -0.001482 -0.000001 0.000000 0.002516 -0.000041 3 H -0.054195 0.001874 0.000127 -0.000002 -0.001725 0.000043 4 C -0.000078 0.000000 0.540816 -0.038837 0.003020 0.000077 5 H 0.000000 0.000000 -0.054140 0.001989 0.000019 0.000001 6 H 0.000000 0.000000 -0.051050 -0.001299 -0.000074 0.000000 7 C 5.278377 0.402341 0.004778 0.000019 0.275070 -0.045000 8 H 0.402341 0.442808 -0.000029 -0.000001 -0.031009 -0.001683 9 C 0.004778 -0.000029 5.282019 0.398150 -0.080681 -0.002211 10 H 0.000019 -0.000001 0.398150 0.447660 -0.002372 0.001590 11 C 0.275070 -0.031009 -0.080681 -0.002372 5.450774 0.387801 12 H -0.045000 -0.001683 -0.002211 0.001590 0.387801 0.505426 13 H -0.042273 0.000663 0.001235 0.000510 0.382919 -0.024713 14 C -0.076445 0.002041 0.272978 -0.032511 0.245633 -0.043204 15 H 0.000536 0.000006 -0.043892 0.001033 -0.047112 -0.001900 16 H -0.002129 -0.000009 -0.047217 0.001719 -0.043397 0.003123 13 14 15 16 1 C -0.000711 -0.015879 0.001930 -0.002806 2 H -0.000065 0.000206 -0.000050 0.000034 3 H 0.000158 -0.001484 -0.000320 0.002135 4 C 0.000115 -0.085174 -0.001390 0.000597 5 H 0.000008 -0.001527 0.000269 0.001609 6 H -0.000003 0.002684 -0.000057 0.000054 7 C -0.042273 -0.076445 0.000536 -0.002129 8 H 0.000663 0.002041 0.000006 -0.000009 9 C 0.001235 0.272978 -0.043892 -0.047217 10 H 0.000510 -0.032511 0.001033 0.001719 11 C 0.382919 0.245633 -0.047112 -0.043397 12 H -0.024713 -0.043204 -0.001900 0.003123 13 H 0.487066 -0.045344 0.003203 -0.001703 14 C -0.045344 5.455602 0.383802 0.391769 15 H 0.003203 0.383802 0.485282 -0.022736 16 H -0.001703 0.391769 -0.022736 0.489771 Mulliken charges: 1 1 C -0.431784 2 H 0.212809 3 H 0.210621 4 C -0.425973 5 H 0.206520 6 H 0.209701 7 C -0.225304 8 H 0.224441 9 C -0.221119 10 H 0.222356 11 C -0.456533 12 H 0.217894 13 H 0.238935 14 C -0.453147 15 H 0.241396 16 H 0.229186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008354 4 C -0.009752 7 C -0.000862 9 C 0.001237 11 C 0.000296 14 C 0.017435 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3390 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2150 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1966 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561399590D+02 E-N=-9.687875160810D+02 KE= 2.311442893415D+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 0.032677862 0.034453818 -0.021399822 2 1 -0.003314674 -0.003497351 0.001540516 3 1 0.001473936 -0.010001494 -0.001242538 4 6 0.046249502 0.000918447 -0.028758019 5 1 -0.004663801 0.001245289 0.002104017 6 1 -0.004722700 -0.000035803 0.003487292 7 6 -0.036657473 -0.027153297 0.020371715 8 1 0.002011061 0.002183197 -0.002319225 9 6 -0.049410744 -0.015605018 0.030676527 10 1 0.004553826 0.000059467 -0.001444688 11 6 0.008482831 -0.029636564 0.007557789 12 1 0.006901900 0.007657577 -0.001008386 13 1 -0.004592869 0.005452021 -0.008800315 14 6 0.001499600 0.037825244 -0.011250253 15 1 0.006224280 -0.004650199 0.006599717 16 1 -0.006712539 0.000784665 0.003885674 ------------------------------------------------------------------- Cartesian Forces: Max 0.049410744 RMS 0.017676245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816444 RMS 0.011218101 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=-2.81638331D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005455 RMS(Int)= 0.01241055 Iteration 2 RMS(Cart)= 0.01848524 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R2 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R3 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R4 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R5 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R6 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R7 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R8 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R9 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R10 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R11 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R12 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R13 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R14 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R15 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 A1 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 A2 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A3 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A4 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 A5 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A6 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A7 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A8 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A9 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A10 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A11 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A12 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A13 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A14 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A15 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A16 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A17 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A18 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A19 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A20 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A21 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A22 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A23 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A24 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 D1 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D2 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11959 D3 -3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 D4 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D5 -3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D6 0.00000 -0.00064 0.00000 -0.01221 -0.01225 -0.01224 D7 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 D8 -3.14159 -0.00061 0.00000 -0.01158 -0.01161 3.12998 D9 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D10 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D11 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D12 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D13 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D14 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D15 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D16 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D17 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D18 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D19 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D20 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D21 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D22 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D23 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D24 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D25 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D26 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D27 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D28 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D29 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.850703 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740337 -0.873302 2.129325 2 1 0 -1.237616 -1.762209 1.801972 3 1 0 -2.648135 -1.000385 2.673091 4 6 0 -4.153492 3.622521 4.382453 5 1 0 -4.799318 2.865552 4.783298 6 1 0 -4.432569 4.648578 4.524385 7 6 0 -1.238280 0.311872 1.839430 8 1 0 -0.329537 0.323331 1.268392 9 6 0 -3.053579 3.297785 3.736276 10 1 0 -2.427072 4.074587 3.340155 11 6 0 -1.811205 1.703679 2.187836 12 1 0 -0.971914 2.386518 2.234216 13 1 0 -2.449494 2.023837 1.372265 14 6 0 -2.600137 1.857543 3.517566 15 1 0 -1.962785 1.553772 4.338582 16 1 0 -3.482047 1.241554 3.512032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072401 0.000000 3 H 1.065800 1.824496 0.000000 4 C 5.577843 6.645038 5.153570 0.000000 5 H 5.511803 6.556691 4.901636 1.072739 0.000000 6 H 6.593602 7.662731 6.206632 1.072763 1.838674 7 C 1.319369 2.074419 2.098737 5.091741 5.279075 8 H 2.040463 2.336406 3.016836 5.933351 6.228675 9 C 4.658848 5.713387 4.446236 1.316361 2.081030 10 H 5.139973 6.152154 5.123396 2.066706 3.028527 11 C 2.578619 3.534158 2.871913 3.739600 4.124948 12 H 3.350806 4.179637 3.804397 4.032997 4.623453 13 H 3.077248 3.998430 3.298109 3.810595 4.226737 14 C 3.181821 4.231115 2.980469 2.505212 2.730303 15 H 3.289527 4.237451 3.125265 3.013445 3.156654 16 H 3.068883 4.121209 2.534861 2.622494 2.447181 6 7 8 9 10 6 H 0.000000 7 C 6.018263 0.000000 8 H 6.792946 1.073326 0.000000 9 C 2.085035 3.976055 4.728449 0.000000 10 H 2.398725 4.221780 4.771140 1.073706 0.000000 11 C 4.582951 1.544913 2.223977 2.546043 2.707090 12 H 4.726301 2.128606 2.366897 2.723954 2.488004 13 H 4.556064 2.148513 2.719692 2.752529 2.842301 14 C 3.487315 2.657047 3.545168 1.525693 2.230854 15 H 3.963860 2.883225 3.688841 2.143405 2.750805 16 H 3.679153 2.948965 3.976854 2.112334 3.027968 11 12 13 14 15 11 C 0.000000 12 H 1.082973 0.000000 13 H 1.084006 1.748640 0.000000 14 C 1.553793 2.139606 2.157004 0.000000 15 H 2.161286 2.470556 3.042513 1.082849 0.000000 16 H 2.181460 3.040480 2.501346 1.075750 1.757504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632560 0.792757 -0.061745 2 1 0 -3.691893 0.905159 0.061639 3 1 0 -2.068078 1.677563 -0.247236 4 6 0 2.933245 0.437808 -0.152062 5 1 0 2.830395 1.501510 -0.245488 6 1 0 3.911553 0.014543 -0.272813 7 6 0 -2.085685 -0.406238 0.002083 8 1 0 -2.751408 -1.230718 0.172597 9 6 0 1.888195 -0.321118 0.102320 10 1 0 2.017258 -1.383772 0.185712 11 6 0 -0.599263 -0.789207 -0.172965 12 1 0 -0.441992 -1.702866 0.386787 13 1 0 -0.425253 -1.011936 -1.219475 14 6 0 0.477816 0.226892 0.297904 15 1 0 0.319232 0.442316 1.347192 16 1 0 0.409698 1.142843 -0.262125 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215380 1.4520273 1.3356322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3900129597 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 -0.001989 -0.011492 Ang= 1.40 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=4722491. 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) = -231.685246730 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 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 0.002918172 0.008856718 -0.002007338 2 1 -0.001399995 -0.002008883 0.000812018 3 1 -0.004433962 -0.001322952 0.004026843 4 6 0.003302667 0.000041613 -0.003069993 5 1 -0.003005353 0.001356332 0.001367537 6 1 -0.001847508 -0.000618567 0.001546142 7 6 -0.007822248 0.004012224 0.006789629 8 1 0.002047466 0.004774792 -0.001153361 9 6 -0.000144246 -0.004802752 -0.000378608 10 1 0.003070484 0.000245547 -0.000304260 11 6 0.003870714 -0.008650692 0.000117113 12 1 0.000594450 0.002258898 -0.002127332 13 1 0.000343986 0.001332578 -0.002180362 14 6 0.003710409 0.003579243 -0.005292970 15 1 0.000653774 -0.001913369 0.001056899 16 1 -0.001858809 -0.007140731 0.000798043 ------------------------------------------------------------------- Cartesian Forces: Max 0.008856718 RMS 0.003477272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018026045 RMS 0.004200847 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25833 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183360D-03 EMin= 2.35988239D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035397 RMS(Int)= 0.00356424 Iteration 2 RMS(Cart)= 0.00521227 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R2 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R3 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R4 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R5 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R6 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R7 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R8 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R9 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R10 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R11 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R12 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R13 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R14 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R15 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 A1 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 A2 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A3 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A4 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 A5 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A6 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A7 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A8 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A9 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A10 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A11 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A12 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A13 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A14 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A15 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A16 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A17 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A18 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A19 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A20 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A21 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A22 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A23 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A24 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 D1 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D2 3.11959 0.00015 0.00488 0.01639 0.02157 3.14116 D3 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 D4 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D5 3.13580 -0.00017 0.00129 -0.00285 -0.00155 3.13425 D6 -0.01224 -0.00040 0.00272 -0.01104 -0.00834 -0.02058 D7 -0.00516 -0.00021 0.00115 -0.00379 -0.00263 -0.00779 D8 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D9 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D10 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D11 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D12 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D13 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D14 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D15 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D16 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D17 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D18 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D19 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D20 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D21 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D22 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D23 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D24 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D25 -1.10466 -0.00015 0.01275 0.03399 0.04684 -1.05782 D26 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D27 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D28 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D29 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.368622 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783099 -0.799269 2.204364 2 1 0 -1.353545 -1.728713 1.881760 3 1 0 -2.621896 -0.867633 2.868158 4 6 0 -4.169571 3.560137 4.341439 5 1 0 -4.853851 2.803059 4.678013 6 1 0 -4.454175 4.580209 4.515254 7 6 0 -1.280512 0.345721 1.806513 8 1 0 -0.422083 0.333246 1.157291 9 6 0 -3.040586 3.252732 3.747226 10 1 0 -2.384015 4.039664 3.418039 11 6 0 -1.768718 1.738396 2.169425 12 1 0 -0.904134 2.393420 2.232153 13 1 0 -2.398375 2.099493 1.359335 14 6 0 -2.562616 1.834349 3.492508 15 1 0 -1.919365 1.515092 4.307572 16 1 0 -3.420975 1.175327 3.462225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073526 0.000000 3 H 1.071857 1.822952 0.000000 4 C 5.409876 6.477033 4.916401 0.000000 5 H 5.340901 6.372451 4.661671 1.074565 0.000000 6 H 6.435343 7.506777 5.979059 1.073200 1.828796 7 C 1.312205 2.077083 2.097291 5.010487 5.201228 8 H 2.057016 2.375742 3.034527 5.881776 6.175437 9 C 4.514466 5.580400 4.233847 1.312324 2.087223 10 H 5.024876 6.057738 4.943735 2.066597 3.035921 11 C 2.537945 3.503707 2.829757 3.714900 4.116378 12 H 3.311587 4.161337 3.740277 4.058743 4.663721 13 H 3.081470 4.002469 3.336217 3.763451 4.187839 14 C 3.033629 4.092894 2.773812 2.506258 2.755644 15 H 3.130226 4.089864 2.871034 3.040852 3.226034 16 H 2.857251 3.899434 2.272692 2.649666 2.486118 6 7 8 9 10 6 H 0.000000 7 C 5.944771 0.000000 8 H 6.750583 1.076357 0.000000 9 C 2.085736 3.913430 4.699757 0.000000 10 H 2.404502 4.178510 4.764209 1.076435 0.000000 11 C 4.559660 1.519734 2.193692 2.529885 2.689510 12 H 4.753670 2.125064 2.373187 2.756499 2.511273 13 H 4.509999 2.127276 2.658229 2.728447 2.828910 14 C 3.487656 2.588897 3.505486 1.518270 2.213788 15 H 3.982880 2.833877 3.682781 2.142549 2.716732 16 H 3.710740 2.830409 3.874942 2.131087 3.046582 11 12 13 14 15 11 C 0.000000 12 H 1.086507 0.000000 13 H 1.087707 1.755267 0.000000 14 C 1.545973 2.156761 2.155854 0.000000 15 H 2.155048 2.471743 3.043530 1.086290 0.000000 16 H 2.172173 3.054720 2.514348 1.082593 1.756383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514785 0.831816 -0.046825 2 1 0 -3.567811 1.026241 0.029278 3 1 0 -1.875314 1.690078 -0.104629 4 6 0 2.879256 0.441567 -0.183914 5 1 0 2.775337 1.496521 -0.359876 6 1 0 3.866352 0.031080 -0.278246 7 6 0 -2.058509 -0.398500 -0.050683 8 1 0 -2.762067 -1.208688 0.033848 9 6 0 1.849645 -0.308523 0.131460 10 1 0 1.992555 -1.363048 0.293525 11 6 0 -0.607652 -0.839417 -0.151671 12 1 0 -0.485797 -1.738595 0.445929 13 1 0 -0.403457 -1.101240 -1.187460 14 6 0 0.432771 0.207855 0.307431 15 1 0 0.256271 0.437031 1.354499 16 1 0 0.319581 1.121827 -0.261647 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223587 1.5252510 1.3908625 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 214.3722700379 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 0.001016 0.003436 Ang= 0.57 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=4722619. 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) = -231.688018143 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657433 -0.003790154 0.002329953 2 1 -0.001049861 -0.000548503 0.000250322 3 1 -0.000829613 -0.000495864 0.000032166 4 6 -0.003884446 0.001224080 0.000910656 5 1 -0.000748616 0.000621100 0.000302528 6 1 -0.000783656 -0.000202008 0.000326545 7 6 0.004164813 0.006617478 0.000960478 8 1 -0.001036511 -0.000025086 -0.001823220 9 6 0.004552951 -0.003160451 -0.001598208 10 1 0.001200689 -0.000196847 0.000832040 11 6 -0.001959279 -0.003975071 -0.000105390 12 1 -0.001560812 0.000752422 -0.000608107 13 1 0.001597822 0.001859756 -0.000131201 14 6 0.000841052 0.002672545 -0.002101718 15 1 -0.000152574 -0.000457997 -0.000367217 16 1 0.000305476 -0.000895401 0.000790372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617478 RMS 0.001973537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982190 RMS 0.001338072 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= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02416123D-03 EMin= 1.91500724D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184215 RMS(Int)= 0.01101872 Iteration 2 RMS(Cart)= 0.01554222 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011996 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R2 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R3 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R4 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R5 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R6 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R7 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R8 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R9 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R10 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R11 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R12 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R13 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R14 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R15 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 A1 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 A2 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A3 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A4 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 A5 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A6 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A7 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A8 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A9 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A10 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A11 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A12 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A13 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A14 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A15 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A16 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A17 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A18 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A19 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A20 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A21 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A22 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A23 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A24 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 D1 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D2 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D3 3.11662 0.00079 -0.01034 0.04774 0.03741 -3.12915 D4 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D5 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 D6 -0.02058 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D7 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 D8 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D9 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D10 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D11 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D12 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D13 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D14 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D15 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D16 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D17 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D18 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D19 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D20 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D21 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D22 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D23 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D24 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D25 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D26 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D27 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D28 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D29 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.522856 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711894 -0.777077 2.285890 2 1 0 -1.328010 -1.713907 1.928002 3 1 0 -2.439596 -0.842628 3.073016 4 6 0 -4.176535 3.572213 4.271720 5 1 0 -4.970891 2.860672 4.409192 6 1 0 -4.411570 4.591020 4.515109 7 6 0 -1.314875 0.367045 1.771781 8 1 0 -0.589251 0.359965 0.975217 9 6 0 -2.989281 3.218907 3.827386 10 1 0 -2.226622 3.968661 3.694723 11 6 0 -1.809116 1.744866 2.147399 12 1 0 -0.956957 2.417176 2.195250 13 1 0 -2.454732 2.119009 1.354580 14 6 0 -2.573626 1.805034 3.485168 15 1 0 -1.932501 1.413577 4.271108 16 1 0 -3.452059 1.170700 3.435732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073825 0.000000 3 H 1.073972 1.818188 0.000000 4 C 5.379061 6.445942 4.893329 0.000000 5 H 5.325664 6.352453 4.680519 1.075263 0.000000 6 H 6.408911 7.480211 5.957587 1.073521 1.821582 7 C 1.315655 2.086848 2.102741 4.971106 5.151754 8 H 2.066653 2.398855 3.044794 5.835587 6.102827 9 C 4.469431 5.540770 4.167409 1.315990 2.096093 10 H 4.977126 6.018337 4.855964 2.071776 3.044522 11 C 2.527614 3.498958 2.819468 3.668324 4.044447 12 H 3.283504 4.156314 3.687142 4.001439 4.605420 13 H 3.131527 4.036032 3.424113 3.685935 4.026385 14 C 2.974584 4.044659 2.682900 2.512151 2.777602 15 H 2.964578 3.954328 2.604425 3.113743 3.368229 16 H 2.853795 3.886617 2.282572 2.644051 2.471939 6 7 8 9 10 6 H 0.000000 7 C 5.912473 0.000000 8 H 6.711393 1.077541 0.000000 9 C 2.092502 3.893875 4.697719 0.000000 10 H 2.415442 4.183375 4.806182 1.077673 0.000000 11 C 4.525418 1.511210 2.186329 2.527438 2.741128 12 H 4.694858 2.123786 2.419877 2.727083 2.503512 13 H 4.464191 2.131363 2.591944 2.758676 2.991574 14 C 3.492926 2.566703 3.510815 1.512917 2.201273 15 H 4.037507 2.779088 3.711781 2.138432 2.635751 16 H 3.712722 2.825270 3.860971 2.136050 3.065511 11 12 13 14 15 11 C 0.000000 12 H 1.086491 0.000000 13 H 1.088745 1.743261 0.000000 14 C 1.541985 2.156901 2.156877 0.000000 15 H 2.152932 2.503614 3.045734 1.087190 0.000000 16 H 2.165348 3.052545 2.495025 1.084652 1.750971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495704 0.813448 0.004987 2 1 0 -3.549269 1.021011 0.009239 3 1 0 -1.852357 1.670310 0.077841 4 6 0 2.861299 0.397394 -0.247423 5 1 0 2.754668 1.370595 -0.692056 6 1 0 3.856205 -0.005592 -0.232832 7 6 0 -2.040407 -0.416656 -0.097454 8 1 0 -2.742290 -1.230218 -0.178523 9 6 0 1.835370 -0.263613 0.244885 10 1 0 1.988165 -1.241507 0.671216 11 6 0 -0.591174 -0.839637 -0.165022 12 1 0 -0.459064 -1.722651 0.454087 13 1 0 -0.355545 -1.138440 -1.185102 14 6 0 0.410560 0.243728 0.282827 15 1 0 0.160795 0.552650 1.294839 16 1 0 0.319031 1.115861 -0.355510 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016825 1.5421025 1.4154924 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 214.9693318006 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= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 0.001146 -0.001046 Ang= 1.94 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=4722691. 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) = -231.689684255 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000654908 -0.001977136 0.001055703 2 1 0.000800405 0.000519953 0.000309328 3 1 0.000956652 0.000410019 -0.000542515 4 6 -0.001438490 -0.000041544 -0.000961883 5 1 0.000833061 -0.000283851 -0.000002924 6 1 0.000520754 0.000112586 -0.000270166 7 6 -0.000356432 0.000312476 -0.004151164 8 1 -0.000367859 -0.000987426 0.000464139 9 6 0.001161166 -0.000368713 0.000083788 10 1 -0.000094552 -0.000201225 0.001211701 11 6 -0.000865264 0.000841844 0.001624861 12 1 0.000055133 0.000153368 0.000452656 13 1 0.000931558 -0.000538612 0.000303447 14 6 -0.002109063 0.000431610 0.000505698 15 1 0.000368607 0.000800814 -0.000541117 16 1 0.000259233 0.000815837 0.000458450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151164 RMS 0.000981475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198157 RMS 0.000768858 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41677652D-03 EMin= 1.11373541D-03 Quartic linear search produced a step of 0.54942. Iteration 1 RMS(Cart)= 0.15785240 RMS(Int)= 0.02491930 Iteration 2 RMS(Cart)= 0.04407023 RMS(Int)= 0.00088519 Iteration 3 RMS(Cart)= 0.00126036 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R2 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R3 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R4 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R5 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R6 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R7 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R8 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R9 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R10 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R11 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R12 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R13 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R14 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R15 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 A1 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 A2 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A3 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A4 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 A5 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A6 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A7 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A8 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A9 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A10 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A11 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A12 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A13 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A14 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A15 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A16 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A17 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A18 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A19 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A20 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A21 1.91171 -0.00016 0.00615 -0.00145 0.00470 1.91641 A22 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A23 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A24 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 D1 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D2 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D3 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 D4 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01336 D5 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D6 -0.02342 0.00030 -0.00156 0.01331 0.01175 -0.01167 D7 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 D8 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D9 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D10 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D11 0.28260 -0.00094 -0.07301 -0.17029 -0.24337 0.03923 D12 -0.76753 0.00018 -0.09794 -0.08356 -0.18145 -0.94899 D13 1.25169 -0.00045 -0.10406 -0.09237 -0.19637 1.05531 D14 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D15 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09242 D16 -1.82246 -0.00072 -0.10361 -0.16070 -0.26429 -2.08675 D17 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D18 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D19 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D20 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D21 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D22 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D23 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D24 0.97470 -0.00037 -0.04112 -0.01133 -0.05245 0.92225 D25 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D26 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D27 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D28 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D29 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.693855 0.001800 NO RMS Displacement 0.193239 0.001200 NO Predicted change in Energy=-1.418915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596936 -0.764234 2.333842 2 1 0 -1.216822 -1.689594 1.943872 3 1 0 -2.115356 -0.837788 3.271408 4 6 0 -4.162482 3.625394 4.158573 5 1 0 -5.037105 3.011026 4.042020 6 1 0 -4.342275 4.636904 4.470539 7 6 0 -1.410366 0.377472 1.705112 8 1 0 -0.861174 0.379865 0.777969 9 6 0 -2.948696 3.169559 3.933804 10 1 0 -2.102100 3.825506 4.057704 11 6 0 -1.881464 1.740317 2.150507 12 1 0 -1.026259 2.410938 2.190862 13 1 0 -2.543391 2.150534 1.390096 14 6 0 -2.609184 1.764563 3.508544 15 1 0 -1.968847 1.305234 4.258111 16 1 0 -3.515060 1.169536 3.448312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073710 0.000000 3 H 1.073872 1.815293 0.000000 4 C 5.401899 6.467682 4.989768 0.000000 5 H 5.385650 6.410352 4.893243 1.075173 0.000000 6 H 6.424536 7.495137 6.030699 1.073685 1.819311 7 C 1.316663 2.089791 2.104079 4.913513 5.054699 8 H 2.066652 2.401765 3.045142 5.732415 5.917384 9 C 4.456665 5.529067 4.146330 1.315897 2.097211 10 H 4.928754 5.972297 4.729138 2.072533 3.045961 11 C 2.527319 3.499819 2.820948 3.576156 3.892376 12 H 3.229215 4.112381 3.592760 3.896496 4.458001 13 H 3.206604 4.100370 3.557052 3.530033 3.740556 14 C 2.966376 4.039563 2.659385 2.509575 2.780839 15 H 2.850234 3.858787 2.363809 3.194540 3.517190 16 H 2.942909 3.964828 2.453532 2.637208 2.461746 6 7 8 9 10 6 H 0.000000 7 C 5.863995 0.000000 8 H 6.623859 1.077595 0.000000 9 C 2.093621 3.889637 4.701003 0.000000 10 H 2.418095 4.231090 4.916198 1.078120 0.000000 11 C 4.452904 1.509190 2.185333 2.522274 2.834449 12 H 4.598675 2.125670 2.479672 2.703537 2.577506 13 H 4.348235 2.127612 2.517901 2.770042 3.180630 14 C 3.489897 2.571683 3.525474 1.506695 2.192305 15 H 4.096133 2.773165 3.767577 2.130958 2.531736 16 H 3.708351 2.845320 3.846742 2.134610 3.069526 11 12 13 14 15 11 C 0.000000 12 H 1.087537 0.000000 13 H 1.088417 1.735144 0.000000 14 C 1.540919 2.158642 2.154328 0.000000 15 H 2.153817 2.526770 3.044691 1.087595 0.000000 16 H 2.163036 3.052275 2.478457 1.085493 1.750703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526426 0.747789 0.015722 2 1 0 -3.585343 0.918719 -0.032541 3 1 0 -1.929729 1.612946 0.236303 4 6 0 2.842978 0.277690 -0.343483 5 1 0 2.730283 1.005215 -1.127068 6 1 0 3.840020 -0.089531 -0.189032 7 6 0 -2.012731 -0.451472 -0.161739 8 1 0 -2.673899 -1.279370 -0.358349 9 6 0 1.826065 -0.137807 0.380972 10 1 0 1.987017 -0.874151 1.151839 11 6 0 -0.551177 -0.823910 -0.108775 12 1 0 -0.419553 -1.624945 0.614933 13 1 0 -0.258923 -1.242705 -1.069946 14 6 0 0.402626 0.335276 0.239045 15 1 0 0.078053 0.788710 1.172807 16 1 0 0.344064 1.099720 -0.529389 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189588 1.5371821 1.4388202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3087619540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 0.001363 -0.004497 Ang= 6.61 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=4722649. 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) = -231.690736616 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000986119 -0.000939509 0.001833251 2 1 -0.000025889 0.000631548 -0.001036934 3 1 -0.000593715 0.000674245 -0.001301857 4 6 -0.001679833 0.000121165 -0.000535842 5 1 0.001002475 -0.000877235 0.000132561 6 1 0.000954470 0.000146149 -0.000456068 7 6 0.001879185 -0.001503905 -0.000645305 8 1 -0.001119788 -0.000605152 0.000012990 9 6 0.001867390 0.002043554 0.000815367 10 1 -0.000834947 0.000073988 0.000338653 11 6 -0.001699892 0.003457674 -0.001218168 12 1 0.000906570 -0.000822364 0.000696007 13 1 -0.000018542 -0.000784984 0.000762663 14 6 -0.002307779 -0.003485706 0.001311022 15 1 -0.000003987 0.001399734 -0.000403550 16 1 0.000688162 0.000470798 -0.000304788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485706 RMS 0.001240285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002261041 RMS 0.000768860 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28551 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302801D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874387 RMS(Int)= 0.00201713 Iteration 2 RMS(Cart)= 0.00321653 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R2 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R3 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R4 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R5 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R6 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R7 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R8 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R9 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R10 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R11 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R12 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R13 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R14 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R15 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 A1 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 A2 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A3 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A4 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 A5 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A6 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A7 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A8 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A9 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A10 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A11 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A12 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A13 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A14 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A15 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A16 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A17 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A18 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A19 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A20 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A21 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A22 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A23 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A24 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 D1 -0.00177 -0.00013 -0.00005 0.00571 0.00564 0.00387 D2 -3.13274 -0.00064 0.00137 -0.02710 -0.02571 3.12474 D3 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 D4 -0.01336 0.00063 0.00041 0.01387 0.01429 0.00094 D5 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D6 -0.01167 0.00053 0.00032 0.02683 0.02714 0.01546 D7 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 D8 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D9 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D10 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D11 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D12 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D13 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D14 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D15 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D16 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D17 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D18 -1.05350 -0.00012 -0.00712 -0.10002 -0.10713 -1.16063 D19 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93969 D20 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D21 3.06166 0.00003 -0.00107 0.07020 0.06912 3.13078 D22 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D23 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D24 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D25 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D26 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D27 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D28 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D29 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.261359 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602768 -0.766945 2.316957 2 1 0 -1.273584 -1.688279 1.875174 3 1 0 -2.074982 -0.852337 3.276501 4 6 0 -4.170476 3.616725 4.082872 5 1 0 -5.023877 2.988439 3.903715 6 1 0 -4.380858 4.631863 4.361536 7 6 0 -1.445800 0.382600 1.696645 8 1 0 -0.980145 0.388891 0.725637 9 6 0 -2.939710 3.168127 3.969725 10 1 0 -2.111807 3.832437 4.154874 11 6 0 -1.876862 1.745930 2.187703 12 1 0 -1.003989 2.395404 2.214720 13 1 0 -2.554068 2.180976 1.456589 14 6 0 -2.564530 1.764431 3.567976 15 1 0 -1.885225 1.350409 4.308141 16 1 0 -3.448834 1.136560 3.542510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073495 0.000000 3 H 1.072848 1.817898 0.000000 4 C 5.378488 6.434981 5.001384 0.000000 5 H 5.322095 6.328615 4.882718 1.074771 0.000000 6 H 6.406654 7.468692 6.047381 1.073509 1.823162 7 C 1.315628 2.085683 2.101637 4.855667 4.946129 8 H 2.062987 2.392108 3.040760 5.645188 5.762777 9 C 4.472566 5.545070 4.170424 1.314849 2.092940 10 H 4.979094 6.031415 4.766550 2.071191 3.042296 11 C 2.531082 3.500773 2.824132 3.514570 3.793710 12 H 3.220161 4.106634 3.580813 3.874049 4.400443 13 H 3.214878 4.097071 3.569676 3.401692 3.569367 14 C 2.982935 4.056271 2.678076 2.505029 2.767545 15 H 2.920237 3.940439 2.439749 3.226346 3.563403 16 H 2.921176 3.935916 2.431859 2.638935 2.457781 6 7 8 9 10 6 H 0.000000 7 C 5.811407 0.000000 8 H 6.541210 1.076909 0.000000 9 C 2.091160 3.893304 4.699804 0.000000 10 H 2.414619 4.288104 4.989824 1.077502 0.000000 11 C 4.395925 1.511827 2.187074 2.515530 2.877234 12 H 4.584083 2.124848 2.498806 2.724731 2.656412 13 H 4.216957 2.126039 2.494613 2.727460 3.194317 14 C 3.485822 2.581258 3.532886 1.507489 2.196829 15 H 4.122982 2.819514 3.818118 2.128512 2.497057 16 H 3.708992 2.826272 3.819451 2.137518 3.070893 11 12 13 14 15 11 C 0.000000 12 H 1.088326 0.000000 13 H 1.087382 1.738818 0.000000 14 C 1.542201 2.159796 2.152109 0.000000 15 H 2.157027 2.500201 3.044428 1.086606 0.000000 16 H 2.162853 3.053684 2.498495 1.084834 1.754080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539393 0.721318 -0.011267 2 1 0 -3.595437 0.871594 -0.132011 3 1 0 -1.969611 1.595097 0.239454 4 6 0 2.803381 0.251357 -0.413806 5 1 0 2.635863 0.922486 -1.236398 6 1 0 3.805942 -0.114848 -0.298969 7 6 0 -1.993845 -0.463453 -0.183233 8 1 0 -2.626658 -1.291768 -0.453743 9 6 0 1.837333 -0.099543 0.406223 10 1 0 2.047094 -0.777899 1.216684 11 6 0 -0.527824 -0.813900 -0.066663 12 1 0 -0.419063 -1.603105 0.674809 13 1 0 -0.195591 -1.239068 -1.010725 14 6 0 0.404837 0.358039 0.300881 15 1 0 0.091800 0.774745 1.254336 16 1 0 0.318732 1.139863 -0.446248 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908029 1.5431271 1.4564118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4371739693 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012545 -0.001120 -0.003201 Ang= 1.49 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=4722622. 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) = -231.690905548 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001234266 -0.001416157 0.000468335 2 1 0.000498771 0.000220816 -0.000048145 3 1 0.000638250 0.000484119 0.000311751 4 6 -0.001961435 0.000467451 0.000176231 5 1 0.000255033 -0.000293480 0.000090258 6 1 0.000245962 0.000000117 -0.000067096 7 6 -0.000827899 0.000011212 -0.001072647 8 1 0.000750372 0.000192079 0.000384770 9 6 0.001906652 0.001314616 -0.000456575 10 1 -0.000324300 -0.000112795 0.000013569 11 6 0.000442179 0.002030275 -0.001215638 12 1 -0.000130568 -0.000308871 0.000378532 13 1 -0.000053770 -0.000410572 0.000404245 14 6 -0.000326879 -0.002509807 0.001347567 15 1 -0.000173676 -0.000328293 -0.000521669 16 1 0.000295574 0.000659290 -0.000193488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509807 RMS 0.000828650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001443601 RMS 0.000433277 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= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35018967D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206257 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028347 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R2 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R3 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R4 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R5 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R6 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R7 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R8 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R9 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R10 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R11 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R12 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R13 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R14 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R15 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 A1 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 A2 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A3 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A4 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 A5 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A6 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A7 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A8 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A9 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A10 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A11 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A12 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A13 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A14 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A15 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A16 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A17 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A18 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A19 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A20 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A21 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A22 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A23 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A24 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 D1 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D2 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D3 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 D4 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D5 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D6 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D7 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 D8 -3.12820 0.00003 -0.00656 0.00886 0.00231 -3.12589 D9 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D10 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D11 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D12 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D13 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D14 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D15 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D16 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D17 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D18 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D19 0.93969 -0.00015 0.03224 -0.00334 0.02889 0.96857 D20 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D21 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D22 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D23 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D24 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D25 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D26 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D27 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D28 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D29 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.077128 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600552 -0.766824 2.320057 2 1 0 -1.248482 -1.685930 1.891659 3 1 0 -2.083981 -0.847627 3.274134 4 6 0 -4.166129 3.621258 4.100421 5 1 0 -5.022394 2.990915 3.944529 6 1 0 -4.367532 4.638251 4.378436 7 6 0 -1.439376 0.381527 1.696548 8 1 0 -0.945064 0.388524 0.740034 9 6 0 -2.937590 3.169482 3.962290 10 1 0 -2.104605 3.831530 4.128694 11 6 0 -1.883963 1.745394 2.178573 12 1 0 -1.014295 2.397981 2.213489 13 1 0 -2.559783 2.173732 1.443273 14 6 0 -2.579701 1.759886 3.555752 15 1 0 -1.910767 1.329449 4.294978 16 1 0 -3.473304 1.147684 3.518405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073422 0.000000 3 H 1.072611 1.819903 0.000000 4 C 5.385828 6.446514 4.998902 0.000000 5 H 5.335589 6.350557 4.880380 1.074628 0.000000 6 H 6.411547 7.477151 6.043917 1.073373 1.825057 7 C 1.316606 2.085399 2.101216 4.869255 4.969944 8 H 2.064211 2.392000 3.040865 5.667277 5.802228 9 C 4.469799 5.542168 4.164057 1.316241 2.092513 10 H 4.966900 6.014951 4.756596 2.072413 3.042046 11 C 2.532109 3.501448 2.822059 3.524294 3.810469 12 H 3.220411 4.103261 3.578151 3.871817 4.406010 13 H 3.214925 4.100921 3.564694 3.425801 3.603960 14 C 2.978244 4.051543 2.669114 2.505619 2.762848 15 H 2.896706 3.912425 2.410764 3.221320 3.544786 16 H 2.934038 3.952911 2.443594 2.633879 2.445151 6 7 8 9 10 6 H 0.000000 7 C 5.821195 0.000000 8 H 6.558310 1.076714 0.000000 9 C 2.091696 3.892419 4.699661 0.000000 10 H 2.415369 4.273217 4.968082 1.076969 0.000000 11 C 4.401833 1.513320 2.189068 2.513922 2.864196 12 H 4.577116 2.124620 2.492746 2.711564 2.629039 13 H 4.237569 2.128722 2.507754 2.734905 3.188569 14 C 3.486851 2.580088 3.532837 1.510072 2.201293 15 H 4.121993 2.805816 3.802045 2.133253 2.515082 16 H 3.704505 2.836022 3.832449 2.138151 3.073894 11 12 13 14 15 11 C 0.000000 12 H 1.087847 0.000000 13 H 1.086680 1.741279 0.000000 14 C 1.543011 2.158548 2.152727 0.000000 15 H 2.157058 2.505597 3.044053 1.085911 0.000000 16 H 2.162964 3.051684 2.488668 1.083842 1.754317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538064 0.725468 -0.004972 2 1 0 -3.596982 0.873875 -0.099328 3 1 0 -1.960911 1.596685 0.236625 4 6 0 2.812924 0.255460 -0.396337 5 1 0 2.656254 0.946235 -1.204490 6 1 0 3.811997 -0.117950 -0.275726 7 6 0 -1.998178 -0.462674 -0.179019 8 1 0 -2.638385 -1.293945 -0.420753 9 6 0 1.833993 -0.109161 0.404434 10 1 0 2.030505 -0.802637 1.204645 11 6 0 -0.529842 -0.815027 -0.079133 12 1 0 -0.414864 -1.601902 0.663172 13 1 0 -0.205566 -1.237077 -1.026547 14 6 0 0.403464 0.359057 0.283291 15 1 0 0.082472 0.788045 1.227821 16 1 0 0.329697 1.129939 -0.475005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586614 1.5418339 1.4522224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697446598 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000371 0.000544 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000080719 0.000198183 -0.000103450 2 1 -0.000021753 -0.000012277 0.000017666 3 1 -0.000022060 0.000008306 0.000022174 4 6 0.000229393 -0.000133299 0.000121753 5 1 -0.000000872 0.000066271 -0.000109385 6 1 -0.000038795 -0.000023107 0.000049901 7 6 -0.000121881 -0.000157336 0.000195777 8 1 -0.000012064 0.000049663 -0.000099704 9 6 -0.000506847 0.000039092 -0.000170140 10 1 0.000072087 -0.000140628 -0.000091178 11 6 0.000435003 0.000017457 -0.000325969 12 1 -0.000060518 -0.000052904 -0.000014680 13 1 0.000003095 -0.000027801 0.000081172 14 6 0.000009094 0.000103242 0.000446850 15 1 0.000042858 -0.000070785 -0.000079722 16 1 -0.000087458 0.000135923 0.000058934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506847 RMS 0.000154028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328892 RMS 0.000086980 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= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31490461D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454508 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R2 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R3 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R4 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R5 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R6 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R7 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R8 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R9 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R10 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R11 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R12 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R13 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R14 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R15 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 A1 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 A2 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A3 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A4 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 A5 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A6 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A7 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A8 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A9 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A10 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A11 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A12 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A13 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A14 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A15 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A16 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A17 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A18 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A19 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A20 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A21 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A22 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A23 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A24 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 D1 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D2 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D3 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 D4 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D5 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D6 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D7 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 D8 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D9 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D10 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D11 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D12 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D13 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D14 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D15 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D16 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D17 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D18 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D19 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D20 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D21 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D22 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D23 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D24 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D25 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D26 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D27 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D28 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D29 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.016965 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599887 -0.766297 2.321010 2 1 0 -1.252790 -1.686506 1.890914 3 1 0 -2.076536 -0.845368 3.278673 4 6 0 -4.167608 3.620014 4.100759 5 1 0 -5.023424 2.989425 3.943528 6 1 0 -4.370043 4.636483 4.379951 7 6 0 -1.441297 0.381064 1.695560 8 1 0 -0.954041 0.386877 0.735286 9 6 0 -2.938975 3.169753 3.960793 10 1 0 -2.106005 3.831900 4.126486 11 6 0 -1.880235 1.745881 2.179445 12 1 0 -1.007983 2.394739 2.216940 13 1 0 -2.553469 2.178185 1.444183 14 6 0 -2.579370 1.760488 3.555588 15 1 0 -1.912168 1.329121 4.295867 16 1 0 -3.473684 1.149474 3.516292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073426 0.000000 3 H 1.072644 1.819875 0.000000 4 C 5.385204 6.445055 4.998805 0.000000 5 H 5.334662 6.347852 4.881784 1.074609 0.000000 6 H 6.411165 7.476146 6.043483 1.073377 1.824876 7 C 1.316349 2.085316 2.100931 4.869143 4.968756 8 H 2.064327 2.392413 3.040927 5.666268 5.798788 9 C 4.469287 5.541738 4.162965 1.316004 2.092306 10 H 4.965815 6.014862 4.753577 2.072622 3.042132 11 C 2.531733 3.501174 2.821597 3.526457 3.812876 12 H 3.217659 4.101559 3.573147 3.877280 4.411181 13 H 3.216849 4.102093 3.568570 3.426618 3.606315 14 C 2.977954 4.051261 2.668334 2.505504 2.763003 15 H 2.896266 3.913129 2.406263 3.220756 3.544103 16 H 2.934279 3.951835 2.447014 2.631863 2.443285 6 7 8 9 10 6 H 0.000000 7 C 5.821693 0.000000 8 H 6.558339 1.076837 0.000000 9 C 2.091638 3.892442 4.699814 0.000000 10 H 2.416085 4.273115 4.969451 1.076909 0.000000 11 C 4.404197 1.513122 2.188680 2.514267 2.862415 12 H 4.583392 2.124732 2.495940 2.714847 2.630104 13 H 4.238149 2.128324 2.503895 2.732242 3.182727 14 C 3.486752 2.580257 3.533073 1.509813 2.200170 15 H 4.121513 2.807513 3.805728 2.134135 2.515983 16 H 3.702513 2.834805 3.829380 2.136591 3.072181 11 12 13 14 15 11 C 0.000000 12 H 1.087771 0.000000 13 H 1.086619 1.741429 0.000000 14 C 1.543624 2.159516 2.152481 0.000000 15 H 2.157302 2.505001 3.043728 1.085932 0.000000 16 H 2.163780 3.052652 2.489715 1.083827 1.754521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537380 0.726051 -0.004136 2 1 0 -3.595524 0.876626 -0.103652 3 1 0 -1.960334 1.595136 0.245408 4 6 0 2.812946 0.256630 -0.396654 5 1 0 2.655625 0.946742 -1.205221 6 1 0 3.812496 -0.115495 -0.275988 7 6 0 -1.998134 -0.461584 -0.181658 8 1 0 -2.637751 -1.291035 -0.431615 9 6 0 1.834087 -0.110109 0.402847 10 1 0 2.030044 -0.804323 1.202473 11 6 0 -0.530982 -0.816311 -0.075972 12 1 0 -0.419297 -1.600606 0.669450 13 1 0 -0.204724 -1.241864 -1.021065 14 6 0 0.403729 0.358306 0.283702 15 1 0 0.083178 0.789180 1.227546 16 1 0 0.330698 1.127741 -0.476113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504732 1.5419720 1.4522588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3740622424 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000013 0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000014343 -0.000102243 0.000063074 2 1 0.000005215 0.000001351 0.000018993 3 1 -0.000025060 -0.000004458 -0.000006620 4 6 -0.000047743 0.000017676 -0.000062222 5 1 -0.000009119 -0.000000282 0.000030590 6 1 -0.000002938 -0.000008524 -0.000002230 7 6 -0.000016159 0.000093963 -0.000100986 8 1 -0.000000139 -0.000003386 -0.000002987 9 6 0.000133694 -0.000040497 0.000139406 10 1 0.000012213 0.000028900 -0.000009429 11 6 -0.000002639 -0.000028295 -0.000080272 12 1 -0.000047328 0.000001092 0.000033430 13 1 0.000038150 -0.000007629 0.000010803 14 6 -0.000047543 0.000041775 0.000006107 15 1 -0.000035750 0.000084614 0.000020002 16 1 0.000030803 -0.000074057 -0.000057660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139406 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128336 RMS 0.000034267 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= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8093D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76301168D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068176 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R2 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R3 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R4 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R5 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R6 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R7 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R8 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R9 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R10 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R11 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R12 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R13 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R14 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R15 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 A1 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 A2 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A3 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A4 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 A5 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A6 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A7 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A8 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A9 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A10 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A11 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A12 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A13 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A14 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A15 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A16 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A17 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A18 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A19 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A20 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A21 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A22 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A23 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A24 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 D1 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D2 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D3 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 D4 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D5 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D6 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D7 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 D8 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D9 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D10 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D11 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D12 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D13 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D14 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D15 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D16 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D17 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D18 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D19 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D20 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D21 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D22 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D23 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D24 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D25 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D26 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D27 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D28 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D29 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600352 -0.766320 2.320971 2 1 0 -1.252871 -1.686646 1.891457 3 1 0 -2.078009 -0.845213 3.278158 4 6 0 -4.167723 3.619791 4.101070 5 1 0 -5.023470 2.988871 3.944782 6 1 0 -4.370349 4.636260 4.380089 7 6 0 -1.441276 0.381010 1.695394 8 1 0 -0.953228 0.386748 0.735508 9 6 0 -2.938984 3.169789 3.960894 10 1 0 -2.106089 3.832324 4.125596 11 6 0 -1.880006 1.745922 2.179212 12 1 0 -1.007786 2.394717 2.217079 13 1 0 -2.552914 2.178421 1.443832 14 6 0 -2.579265 1.760659 3.555408 15 1 0 -1.912013 1.329868 4.295908 16 1 0 -3.473180 1.149032 3.515916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.072655 1.819836 0.000000 4 C 5.384990 6.444923 4.998035 0.000000 5 H 5.334413 6.347757 4.880607 1.074611 0.000000 6 H 6.410984 7.476035 6.042815 1.073367 1.824815 7 C 1.316441 2.085459 2.100999 4.869343 4.969186 8 H 2.064468 2.392690 3.041041 5.666794 5.799772 9 C 4.469255 5.541706 4.162649 1.316036 2.092384 10 H 4.965880 6.014847 4.753766 2.072705 3.042239 11 C 2.531731 3.501232 2.821501 3.526836 3.813597 12 H 3.217776 4.101661 3.573292 3.877555 4.411768 13 H 3.216869 4.102344 3.568284 3.427254 3.607663 14 C 2.977873 4.051169 2.668088 2.505457 2.763015 15 H 2.896810 3.913465 2.407144 3.220239 3.543549 16 H 2.933250 3.950913 2.445413 2.632384 2.443835 6 7 8 9 10 6 H 0.000000 7 C 5.821874 0.000000 8 H 6.558814 1.076849 0.000000 9 C 2.091666 3.892674 4.700177 0.000000 10 H 2.416186 4.273105 4.969283 1.076937 0.000000 11 C 4.404511 1.513126 2.188734 2.514601 2.862271 12 H 4.583662 2.124873 2.495991 2.714987 2.629719 13 H 4.238590 2.128312 2.504159 2.732666 3.182280 14 C 3.486712 2.580330 3.533195 1.509789 2.200182 15 H 4.121011 2.807952 3.805941 2.133592 2.515742 16 H 3.703034 2.834219 3.829087 2.137014 3.072572 11 12 13 14 15 11 C 0.000000 12 H 1.087721 0.000000 13 H 1.086575 1.741297 0.000000 14 C 1.543727 2.159328 2.152666 0.000000 15 H 2.157435 2.504608 3.043868 1.085885 0.000000 16 H 2.163621 3.052356 2.489993 1.083850 1.754517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537153 0.726411 -0.003942 2 1 0 -3.595308 0.877367 -0.102657 3 1 0 -1.959639 1.595380 0.244975 4 6 0 2.812957 0.257055 -0.396560 5 1 0 2.655752 0.948376 -1.204119 6 1 0 3.812504 -0.115217 -0.276410 7 6 0 -1.998296 -0.461445 -0.181844 8 1 0 -2.638236 -1.290796 -0.431360 9 6 0 1.834183 -0.110393 0.402773 10 1 0 2.030048 -0.805876 1.201356 11 6 0 -0.531211 -0.816515 -0.076312 12 1 0 -0.419401 -1.600927 0.668896 13 1 0 -0.205089 -1.241933 -1.021463 14 6 0 0.403775 0.357859 0.283880 15 1 0 0.083825 0.788005 1.228207 16 1 0 0.330003 1.127784 -0.475400 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697058774 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Chemistry\Computational Lab\Optimise_cyclopentadiene_app_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 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 -0.000004273 -0.000006979 0.000004343 2 1 -0.000005311 0.000002993 -0.000004778 3 1 0.000003967 0.000003731 -0.000003139 4 6 -0.000014764 0.000004459 0.000014985 5 1 0.000003206 -0.000001506 0.000000546 6 1 0.000001121 0.000002321 0.000000673 7 6 0.000038490 0.000007410 0.000004636 8 1 -0.000010408 -0.000008581 0.000006808 9 6 0.000026023 0.000003003 -0.000048683 10 1 -0.000004189 0.000003289 0.000018893 11 6 -0.000031180 0.000008827 -0.000005879 12 1 0.000006078 -0.000008373 0.000001593 13 1 -0.000002653 0.000005258 0.000007675 14 6 -0.000019290 -0.000010413 0.000009831 15 1 0.000004990 -0.000000446 -0.000000823 16 1 0.000008192 -0.000004993 -0.000006680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048683 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000005890 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= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21516555D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.11966 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R2 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R3 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R4 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R5 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R6 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R7 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R8 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R9 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R10 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R11 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R12 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R13 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R14 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R15 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A1 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A2 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A3 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A4 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 A5 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A6 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A7 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A8 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A9 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A10 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A11 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A12 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A13 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A14 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A15 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A16 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A17 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A18 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A19 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A20 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A21 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A22 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A23 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A24 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 D1 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D2 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D3 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 D4 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D5 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D6 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D7 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 D8 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D9 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D10 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D11 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D12 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D13 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D14 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D15 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D16 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D17 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D18 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D19 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D20 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D21 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D22 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D23 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D24 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D25 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D26 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D27 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D28 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D29 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0746 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0734 -DE/DX = 0.0 ! ! R6 R(4,9) 1.316 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R8 R(7,11) 1.5131 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R10 R(9,14) 1.5098 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5437 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9862 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1966 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.8172 -DE/DX = 0.0 ! ! A4 A(5,4,6) 116.3255 -DE/DX = 0.0 ! ! A5 A(5,4,9) 121.8206 -DE/DX = 0.0 ! ! A6 A(6,4,9) 121.8538 -DE/DX = 0.0 ! ! A7 A(1,7,8) 118.8814 -DE/DX = 0.0 ! ! A8 A(1,7,11) 126.8117 -DE/DX = 0.0 ! ! A9 A(8,7,11) 114.3068 -DE/DX = 0.0 ! ! A10 A(4,9,10) 119.6988 -DE/DX = 0.0 ! ! A11 A(4,9,14) 124.7642 -DE/DX = 0.0 ! ! A12 A(10,9,14) 115.5306 -DE/DX = 0.0 ! ! A13 A(7,11,12) 108.4618 -DE/DX = 0.0 ! ! A14 A(7,11,13) 108.7968 -DE/DX = 0.0 ! ! A15 A(7,11,14) 115.1505 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.4238 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.0562 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.6037 -DE/DX = 0.0 ! ! A19 A(9,14,11) 110.8706 -DE/DX = 0.0 ! ! A20 A(9,14,15) 109.4829 -DE/DX = 0.0 ! ! A21 A(9,14,16) 109.8748 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.0141 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.6163 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.9249 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 0.0434 -DE/DX = 0.0 ! ! D2 D(2,1,7,11) 179.9359 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.9351 -DE/DX = 0.0 ! ! D4 D(3,1,7,11) -0.0425 -DE/DX = 0.0 ! ! D5 D(5,4,9,10) 179.9738 -DE/DX = 0.0 ! ! D6 D(5,4,9,14) 0.9358 -DE/DX = 0.0 ! ! D7 D(6,4,9,10) -0.1805 -DE/DX = 0.0 ! ! D8 D(6,4,9,14) -179.2185 -DE/DX = 0.0 ! ! D9 D(1,7,11,12) 122.7175 -DE/DX = 0.0 ! ! D10 D(1,7,11,13) -121.9098 -DE/DX = 0.0 ! ! D11 D(1,7,11,14) 0.2372 -DE/DX = 0.0 ! ! D12 D(8,7,11,12) -57.3858 -DE/DX = 0.0 ! ! D13 D(8,7,11,13) 57.987 -DE/DX = 0.0 ! ! D14 D(8,7,11,14) -179.8661 -DE/DX = 0.0 ! ! D15 D(4,9,14,11) 114.4738 -DE/DX = 0.0 ! ! D16 D(4,9,14,15) -125.2118 -DE/DX = 0.0 ! ! D17 D(4,9,14,16) -6.8504 -DE/DX = 0.0 ! ! D18 D(10,9,14,11) -64.6001 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 55.7143 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) 174.0757 -DE/DX = 0.0 ! ! D21 D(7,11,14,9) 178.3607 -DE/DX = 0.0 ! ! D22 D(7,11,14,15) 57.7678 -DE/DX = 0.0 ! ! D23 D(7,11,14,16) -60.1631 -DE/DX = 0.0 ! ! D24 D(12,11,14,9) 56.1995 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -64.3934 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 177.6757 -DE/DX = 0.0 ! ! D27 D(13,11,14,9) -59.3886 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -179.9814 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 62.0876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600352 -0.766320 2.320971 2 1 0 -1.252871 -1.686646 1.891457 3 1 0 -2.078009 -0.845213 3.278158 4 6 0 -4.167723 3.619791 4.101070 5 1 0 -5.023470 2.988871 3.944782 6 1 0 -4.370349 4.636260 4.380089 7 6 0 -1.441276 0.381010 1.695394 8 1 0 -0.953228 0.386748 0.735508 9 6 0 -2.938984 3.169789 3.960894 10 1 0 -2.106089 3.832324 4.125596 11 6 0 -1.880006 1.745922 2.179212 12 1 0 -1.007786 2.394717 2.217079 13 1 0 -2.552914 2.178421 1.443832 14 6 0 -2.579265 1.760659 3.555408 15 1 0 -1.912013 1.329868 4.295908 16 1 0 -3.473180 1.149032 3.515916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.072655 1.819836 0.000000 4 C 5.384990 6.444923 4.998035 0.000000 5 H 5.334413 6.347757 4.880607 1.074611 0.000000 6 H 6.410984 7.476035 6.042815 1.073367 1.824815 7 C 1.316441 2.085459 2.100999 4.869343 4.969186 8 H 2.064468 2.392690 3.041041 5.666794 5.799772 9 C 4.469255 5.541706 4.162649 1.316036 2.092384 10 H 4.965880 6.014847 4.753766 2.072705 3.042239 11 C 2.531731 3.501232 2.821501 3.526836 3.813597 12 H 3.217776 4.101661 3.573292 3.877555 4.411768 13 H 3.216869 4.102344 3.568284 3.427254 3.607663 14 C 2.977873 4.051169 2.668088 2.505457 2.763015 15 H 2.896810 3.913465 2.407144 3.220239 3.543549 16 H 2.933250 3.950913 2.445413 2.632384 2.443835 6 7 8 9 10 6 H 0.000000 7 C 5.821874 0.000000 8 H 6.558814 1.076849 0.000000 9 C 2.091666 3.892674 4.700177 0.000000 10 H 2.416186 4.273105 4.969283 1.076937 0.000000 11 C 4.404511 1.513126 2.188734 2.514601 2.862271 12 H 4.583662 2.124873 2.495991 2.714987 2.629719 13 H 4.238590 2.128312 2.504159 2.732666 3.182280 14 C 3.486712 2.580330 3.533195 1.509789 2.200182 15 H 4.121011 2.807952 3.805941 2.133592 2.515742 16 H 3.703034 2.834219 3.829087 2.137014 3.072572 11 12 13 14 15 11 C 0.000000 12 H 1.087721 0.000000 13 H 1.086575 1.741297 0.000000 14 C 1.543727 2.159328 2.152666 0.000000 15 H 2.157435 2.504608 3.043868 1.085885 0.000000 16 H 2.163621 3.052356 2.489993 1.083850 1.754517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537153 0.726411 -0.003942 2 1 0 -3.595308 0.877367 -0.102657 3 1 0 -1.959639 1.595380 0.244975 4 6 0 2.812957 0.257055 -0.396560 5 1 0 2.655752 0.948376 -1.204119 6 1 0 3.812504 -0.115217 -0.276410 7 6 0 -1.998296 -0.461445 -0.181844 8 1 0 -2.638236 -1.290796 -0.431360 9 6 0 1.834183 -0.110393 0.402773 10 1 0 2.030048 -0.805876 1.201356 11 6 0 -0.531211 -0.816515 -0.076312 12 1 0 -0.419401 -1.600927 0.668896 13 1 0 -0.205089 -1.241933 -1.021463 14 6 0 0.403775 0.357859 0.283880 15 1 0 0.083825 0.788005 1.228207 16 1 0 0.330003 1.127784 -0.475400 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208893 0.397238 0.398957 0.000000 0.000000 0.000000 2 H 0.397238 0.465276 -0.022205 0.000000 0.000000 0.000000 3 H 0.398957 -0.022205 0.464372 -0.000001 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5.195995 0.399759 0.395944 5 H 0.000000 0.000000 0.000000 0.399759 0.468384 -0.021592 6 H 0.000000 0.000000 0.000000 0.395944 -0.021592 0.466397 7 C 0.546106 -0.051175 -0.051095 -0.000027 -0.000002 0.000001 8 H -0.044303 -0.002687 0.002226 0.000000 0.000000 0.000000 9 C -0.000019 0.000000 0.000034 0.545344 -0.054688 -0.051232 10 H 0.000000 0.000000 0.000000 -0.041038 0.002308 -0.002104 11 C -0.070857 0.002538 -0.002890 0.000863 0.000070 -0.000070 12 H 0.001087 -0.000052 0.000055 0.000221 0.000004 0.000000 13 H 0.000889 -0.000050 0.000057 0.000937 0.000070 -0.000011 14 C -0.004998 0.000052 0.000925 -0.080892 -0.001942 0.002644 15 H 0.000796 -0.000017 0.000506 0.001046 0.000060 -0.000061 16 H 0.000923 -0.000016 0.000387 0.001749 0.002216 0.000056 7 8 9 10 11 12 1 C 0.546106 -0.044303 -0.000019 0.000000 -0.070857 0.001087 2 H -0.051175 -0.002687 0.000000 0.000000 0.002538 -0.000052 3 H -0.051095 0.002226 0.000034 0.000000 -0.002890 0.000055 4 C -0.000027 0.000000 0.545344 -0.041038 0.000863 0.000221 5 H -0.000002 0.000000 -0.054688 0.002308 0.000070 0.000004 6 H 0.000001 0.000000 -0.051232 -0.002104 -0.000070 0.000000 7 C 5.243209 0.403689 0.003910 -0.000039 0.270208 -0.048981 8 H 0.403689 0.461665 -0.000037 0.000000 -0.041560 -0.000781 9 C 0.003910 -0.000037 5.262781 0.398013 -0.087229 -0.000283 10 H -0.000039 0.000000 0.398013 0.459693 -0.000211 0.001522 11 C 0.270208 -0.041560 -0.087229 -0.000211 5.454853 0.384063 12 H -0.048981 -0.000781 -0.000283 0.001522 0.384063 0.515695 13 H -0.046854 -0.000702 0.000279 0.000202 0.381405 -0.027958 14 C -0.065702 0.002252 0.281990 -0.040229 0.243094 -0.044979 15 H 0.000401 -0.000012 -0.046788 -0.000628 -0.049082 -0.001964 16 H -0.000167 -0.000008 -0.048453 0.002180 -0.042655 0.003086 13 14 15 16 1 C 0.000889 -0.004998 0.000796 0.000923 2 H -0.000050 0.000052 -0.000017 -0.000016 3 H 0.000057 0.000925 0.000506 0.000387 4 C 0.000937 -0.080892 0.001046 0.001749 5 H 0.000070 -0.001942 0.000060 0.002216 6 H -0.000011 0.002644 -0.000061 0.000056 7 C -0.046854 -0.065702 0.000401 -0.000167 8 H -0.000702 0.002252 -0.000012 -0.000008 9 C 0.000279 0.281990 -0.046788 -0.048453 10 H 0.000202 -0.040229 -0.000628 0.002180 11 C 0.381405 0.243094 -0.049082 -0.042655 12 H -0.027958 -0.044979 -0.001964 0.003086 13 H 0.503681 -0.043917 0.003377 -0.002019 14 C -0.043917 5.442561 0.385752 0.391869 15 H 0.003377 0.385752 0.505919 -0.024290 16 H -0.002019 0.391869 -0.024290 0.493012 Mulliken charges: 1 1 C -0.434712 2 H 0.211098 3 H 0.208674 4 C -0.419901 5 H 0.205355 6 H 0.210029 7 C -0.203481 8 H 0.220258 9 C -0.203621 10 H 0.220330 11 C -0.442539 12 H 0.219264 13 H 0.230613 14 C -0.468481 15 H 0.224985 16 H 0.222129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014940 4 C -0.004517 7 C 0.016777 9 C 0.016709 11 C 0.007338 14 C -0.021367 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058774D+02 E-N=-9.689067920813D+02 KE= 2.312797384790D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|AWP13|23-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Optimise_ cyclopentadiene_app_2||0,1|C,-1.6003518374,-0.766319965,2.3209711814|H ,-1.2528708348,-1.686646146,1.8914570789|H,-2.0780093981,-0.8452131229 ,3.2781584058|C,-4.1677227621,3.6197912185,4.1010702342|H,-5.023470030 7,2.9888707815,3.9447824944|H,-4.3703492265,4.6362599425,4.3800886556| C,-1.4412756517,0.3810096821,1.6953940183|H,-0.9532279491,0.3867475562 ,0.7355080305|C,-2.9389842218,3.1697891872,3.9608937306|H,-2.106089068 9,3.8323235576,4.1255958573|C,-1.8800064847,1.7459218909,2.1792123277| H,-1.0077858308,2.3947167767,2.2170790619|H,-2.5529141651,2.1784211932 ,1.443831721|C,-2.5792651091,1.7606593231,3.5554075149|H,-1.9120133679 ,1.3298676713,4.2959076324|H,-3.4731803513,1.1490322731,3.5159161454|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|RMSD=3.135e-009|RMS F=1.285e-005|Dipole=0.0705674,0.0651665,-0.0656537|Quadrupole=0.001217 3,0.7218604,-0.7230776,0.3070587,-0.7212252,0.0174683|PG=C01 [X(C6H10) ]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:00:43 2015.