Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1540. 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 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq hf/3-21g geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.93271 0.76995 -1.21337 H -2.39955 0.76995 -2.14107 H -4.00271 0.76995 -1.21337 C -2.25744 0.76995 -0.03839 H -2.7906 0.76995 0.88931 C -0.71744 0.76995 -0.03839 H -0.18427 0.76995 0.88931 C -0.03519 0.76995 -1.20934 H -0.56283 0.76995 -2.14019 H 1.03479 0.76995 -1.20298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932710 0.769949 -1.213369 2 1 0 -2.399546 0.769949 -2.141073 3 1 0 -4.002710 0.769949 -1.213369 4 6 0 -2.257435 0.769949 -0.038391 5 1 0 -2.790599 0.769949 0.889314 6 6 0 -0.717435 0.769949 -0.038391 7 1 0 -0.184272 0.769949 0.889314 8 6 0 -0.035192 0.769949 -1.209336 9 1 0 -0.562834 0.769949 -2.140192 10 1 0 1.034789 0.769949 -1.202978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606328 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267025 6.1247705 4.6392012 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.922040542064 -2.776425802441 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -0.922040542064 -2.776425802441 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.922040542064 -2.776425802441 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 1.073531209567 -3.102317731778 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 1.073531209567 -3.102317731778 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -2.198954618008 -4.344227638704 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -2.198954618008 -4.344227638704 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -1.837801567246 -0.384798366474 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -1.837801567246 -0.384798366474 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -1.837801567246 -0.384798366474 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -3.833373318877 -0.058906437137 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -3.833373318877 -0.058906437137 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 0.000000000000 1.871664089457 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 0.000000000000 1.871664089457 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 0.000000000000 1.871664089457 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -0.723040355074 3.759976778195 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -0.723040355074 3.759976778195 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C8 Shell 18 S 3 bf 36 - 36 2.529883291836 1.473932270642 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C8 Shell 19 SP 2 bf 37 - 40 2.529883291836 1.473932270642 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C8 Shell 20 SP 1 bf 41 - 44 2.529883291836 1.473932270642 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 3.264130103119 -0.410051205965 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 3.264130103119 -0.410051205965 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 3.797459884116 3.049293088287 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 3.797459884116 3.049293088287 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7662799117 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 9.87D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1537395. 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) = -154.043217448 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18802 -11.18757 -11.16858 -11.16832 -1.07969 Alpha occ. eigenvalues -- -0.98704 -0.83198 -0.72907 -0.67907 -0.60567 Alpha occ. eigenvalues -- -0.58004 -0.52077 -0.49393 -0.43186 -0.31857 Alpha virt. eigenvalues -- 0.12036 0.26236 0.28061 0.28509 0.33887 Alpha virt. eigenvalues -- 0.36225 0.39894 0.40956 0.48629 0.55715 Alpha virt. eigenvalues -- 0.65756 0.84745 0.93246 0.95435 0.96910 Alpha virt. eigenvalues -- 1.04688 1.07760 1.09077 1.09329 1.12057 Alpha virt. eigenvalues -- 1.13843 1.30519 1.33215 1.38505 1.42030 Alpha virt. eigenvalues -- 1.43238 1.50409 1.60764 1.68103 1.71752 Alpha virt. eigenvalues -- 1.82572 1.96012 2.22558 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.18802 -11.18757 -11.16858 -11.16832 -1.07969 1 1 C 1S 0.00027 -0.00604 0.92372 0.34720 -0.10157 2 2S -0.00293 -0.00313 0.09065 0.03332 0.11309 3 2PX 0.00024 0.00028 0.00023 -0.00045 -0.01515 4 2PY -0.00085 -0.00176 0.00017 -0.00022 0.07283 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02727 0.01266 -0.06733 -0.02118 0.20879 7 3PX 0.00060 -0.00175 0.00110 0.00280 -0.00562 8 3PY 0.01501 0.00746 -0.00774 -0.00083 0.00585 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00173 -0.00072 -0.00145 -0.00087 0.05280 11 2S -0.00144 -0.00015 0.01445 0.00200 0.00879 12 3 H 1S -0.00035 -0.00049 -0.00142 -0.00054 0.04228 13 2S 0.00215 0.00160 0.01129 0.00561 -0.00507 14 4 C 1S 0.82564 0.54114 0.00068 0.00561 -0.13227 15 2S 0.08357 0.05164 -0.00316 -0.00110 0.14436 16 2PX 0.00113 0.00009 -0.00065 -0.00096 0.05092 17 2PY -0.00037 -0.00003 0.00203 0.00041 -0.02738 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.07720 -0.02561 0.02336 0.00661 0.27939 20 3PX -0.02026 0.00332 0.00616 0.00094 0.01547 21 3PY 0.00212 0.00749 -0.01322 -0.00287 -0.00603 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00179 -0.00134 -0.00072 -0.00061 0.05846 24 2S 0.00508 0.00758 0.00136 0.00105 0.00194 25 6 C 1S -0.54181 0.82519 0.00394 0.00430 -0.13216 26 2S -0.05608 0.08063 0.00125 -0.00311 0.14433 27 2PX -0.00052 0.00028 0.00095 -0.00200 0.03698 28 2PY 0.00091 -0.00047 0.00052 0.00073 -0.04394 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.06068 -0.05404 -0.01039 0.02203 0.27847 31 3PX 0.00300 -0.00859 -0.00705 0.01275 0.00894 32 3PY -0.01967 0.00310 0.00182 -0.00276 -0.01308 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 H 1S 0.00111 -0.00192 0.00002 -0.00094 0.05845 35 2S -0.00166 0.00905 -0.00004 0.00175 0.00167 36 8 C 1S -0.00247 -0.00534 -0.34738 0.92366 -0.10129 37 2S 0.00148 -0.00402 -0.03465 0.09015 0.11274 38 2PX -0.00012 0.00199 0.00018 0.00000 -0.07424 39 2PY 0.00007 0.00005 0.00053 0.00012 -0.00026 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.01997 0.02237 0.02838 -0.06468 0.20846 42 3PX 0.01035 -0.01275 -0.00405 0.00685 -0.00714 43 3PY 0.00359 -0.00125 -0.00225 -0.00129 0.00413 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 9 H 1S 0.00132 -0.00133 0.00031 -0.00166 0.05255 46 2S 0.00131 -0.00068 -0.00802 0.01216 0.00875 47 10 H 1S 0.00011 -0.00059 0.00052 -0.00143 0.04219 48 2S -0.00140 0.00228 -0.00324 0.01219 -0.00495 6 7 8 9 10 O O O O O Eigenvalues -- -0.98704 -0.83198 -0.72907 -0.67907 -0.60567 1 1 C 1S 0.13220 -0.10270 -0.07095 -0.02004 -0.00248 2 2S -0.14230 0.10632 0.07065 0.01783 0.01004 3 2PX 0.03584 0.03219 0.08649 -0.17020 -0.16645 4 2PY -0.05613 -0.06181 -0.12889 -0.11268 0.19246 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.31210 0.31634 0.25175 0.07765 -0.02881 7 3PX 0.01159 0.01843 0.04555 -0.11557 -0.11817 8 3PY -0.00444 -0.01354 -0.06561 -0.06790 0.10240 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06409 0.10438 0.11388 -0.08017 -0.13889 11 2S -0.00082 0.04938 0.06207 -0.06032 -0.12369 12 3 H 1S -0.07446 0.09050 0.08683 0.13315 -0.02668 13 2S -0.01106 0.04235 0.04943 0.09210 -0.03365 14 4 C 1S 0.09692 0.08736 0.09217 0.00578 -0.00740 15 2S -0.10251 -0.08930 -0.09581 -0.00725 0.01450 16 2PX 0.00655 0.03351 0.11244 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0.00027 26 27 28 29 30 26 2S 0.11843 27 2PX 0.00000 0.31870 28 2PY 0.00000 0.00000 0.28756 29 2PZ 0.00000 0.00000 0.00000 0.20622 30 3S 0.17469 0.00000 0.00000 0.00000 0.65474 31 3PX 0.00000 0.10101 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.12871 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12635 0.00000 34 7 H 1S 0.01304 0.00880 0.05457 0.00000 0.06354 35 2S 0.00837 0.00525 0.03153 0.00000 0.04326 36 8 C 1S -0.00019 -0.00130 -0.00004 0.00000 0.00138 37 2S 0.00307 0.01503 0.00048 0.00000 0.01026 38 2PX 0.01512 0.06052 0.00209 0.00000 0.04344 39 2PY 0.00030 0.00213 0.00081 0.00000 0.00085 40 2PZ 0.00000 0.00000 0.00000 0.01253 0.00000 41 3S 0.00688 0.03303 0.00074 0.00000 -0.03613 42 3PX 0.01456 0.02760 0.00039 0.00000 0.03580 43 3PY 0.00040 0.00149 -0.00607 0.00000 0.00115 44 3PZ 0.00000 0.00000 0.00000 0.04480 0.00000 45 9 H 1S -0.00002 -0.00013 -0.00004 0.00000 -0.00278 46 2S -0.00139 -0.00370 -0.00134 0.00000 -0.01130 47 10 H 1S -0.00003 -0.00015 -0.00001 0.00000 -0.00328 48 2S -0.00170 -0.00467 -0.00004 0.00000 -0.01437 31 32 33 34 35 31 3PX 0.12348 32 3PY 0.00000 0.22483 33 3PZ 0.00000 0.00000 0.27929 34 7 H 1S 0.01105 0.07926 0.00000 0.18682 35 2S 0.00947 0.07076 0.00000 0.07914 0.08786 36 8 C 1S 0.00037 -0.00013 0.00000 0.00000 0.00019 37 2S 0.01676 0.00141 0.00000 -0.00003 -0.00132 38 2PX 0.03012 0.00309 0.00000 -0.00012 -0.00291 39 2PY 0.00154 -0.00713 0.00000 -0.00004 -0.00108 40 2PZ 0.00000 0.00000 0.04488 0.00000 0.00000 41 3S 0.02381 0.00152 0.00000 -0.00234 -0.00775 42 3PX 0.01302 0.00117 0.00000 -0.00257 -0.00655 43 3PY 0.00178 -0.03810 0.00000 -0.00376 -0.00915 44 3PZ 0.00000 0.00000 0.14943 0.00000 0.00000 45 9 H 1S -0.00451 -0.00411 0.00000 0.00000 0.00011 46 2S -0.01278 -0.01180 0.00000 0.00013 0.00157 47 10 H 1S -0.00543 -0.00118 0.00000 0.00000 -0.00037 48 2S -0.01645 -0.00193 0.00000 -0.00029 -0.00080 36 37 38 39 40 36 8 C 1S 2.03568 37 2S 0.01853 0.11916 38 2PX 0.00000 0.00000 0.31860 39 2PY 0.00000 0.00000 0.00000 0.29398 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.20869 41 3S -0.06632 0.17275 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.09396 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.13407 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13224 45 9 H 1S -0.00136 0.01262 0.00883 0.05469 0.00000 46 2S 0.00089 0.00737 0.00620 0.03312 0.00000 47 10 H 1S -0.00134 0.01261 0.02560 0.03772 0.00000 48 2S 0.00059 0.00752 0.01763 0.02168 0.00000 41 42 43 44 45 41 3S 0.63499 42 3PX 0.00000 0.10817 43 3PY 0.00000 0.00000 0.22753 44 3PZ 0.00000 0.00000 0.00000 0.30008 45 9 H 1S 0.06519 0.00686 0.07839 0.00000 0.18789 46 2S 0.04598 0.00667 0.07262 0.00000 0.08411 47 10 H 1S 0.06353 0.02890 0.05617 0.00000 -0.00015 48 2S 0.04608 0.02832 0.04942 0.00000 -0.00366 46 47 48 46 2S 0.10099 47 10 H 1S -0.00410 0.18608 48 2S -0.01036 0.08326 0.09912 Gross orbital populations: 1 1 1 C 1S 1.98720 2 2S 0.39365 3 2PX 0.57615 4 2PY 0.60835 5 2PZ 0.39700 6 3S 0.96074 7 3PX 0.52964 8 3PY 0.34526 9 3PZ 0.61272 10 2 H 1S 0.48107 11 2S 0.30393 12 3 H 1S 0.47799 13 2S 0.30193 14 4 C 1S 1.98778 15 2S 0.39053 16 2PX 0.56914 17 2PY 0.59607 18 2PZ 0.39401 19 3S 0.93129 20 3PX 0.49544 21 3PY 0.29754 22 3PZ 0.59599 23 5 H 1S 0.47974 24 2S 0.28649 25 6 C 1S 1.98777 26 2S 0.39062 27 2PX 0.60799 28 2PY 0.55744 29 2PZ 0.39376 30 3S 0.93033 31 3PX 0.31225 32 3PY 0.48060 33 3PZ 0.59576 34 7 H 1S 0.47990 35 2S 0.28682 36 8 C 1S 1.98720 37 2S 0.39360 38 2PX 0.61256 39 2PY 0.57169 40 2PZ 0.39737 41 3S 0.96092 42 3PX 0.32307 43 3PY 0.55199 44 3PZ 0.61339 45 9 H 1S 0.48111 46 2S 0.30437 47 10 H 1S 0.47794 48 2S 0.30188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217132 0.398225 0.394247 0.536158 -0.036797 -0.083646 2 H 0.398225 0.456478 -0.018274 -0.053682 0.001785 -0.001335 3 H 0.394247 -0.018274 0.451959 -0.048977 -0.001445 0.002382 4 C 0.536158 -0.053682 -0.048977 5.210650 0.397313 0.325655 5 H -0.036797 0.001785 -0.001445 0.397313 0.431828 -0.028063 6 C -0.083646 -0.001335 0.002382 0.325655 -0.028063 5.210559 7 H 0.001433 0.000071 -0.000027 -0.028112 0.000169 0.397329 8 C -0.013943 -0.002160 0.000068 -0.082300 0.001405 0.536355 9 H -0.002160 0.003906 -0.000012 -0.001257 0.000069 -0.053741 10 H 0.000069 -0.000011 0.000000 0.002348 -0.000027 -0.048975 7 8 9 10 1 C 0.001433 -0.013943 -0.002160 0.000069 2 H 0.000071 -0.002160 0.003906 -0.000011 3 H -0.000027 0.000068 -0.000012 0.000000 4 C -0.028112 -0.082300 -0.001257 0.002348 5 H 0.000169 0.001405 0.000069 -0.000027 6 C 0.397329 0.536355 -0.053741 -0.048975 7 H 0.432956 -0.037448 0.001813 -0.001467 8 C -0.037448 5.217335 0.398048 0.394426 9 H 0.001813 0.398048 0.457089 -0.018269 10 H -0.001467 0.394426 -0.018269 0.451725 Mulliken charges: 1 1 C -0.410719 2 H 0.214998 3 H 0.220079 4 C -0.257795 5 H 0.233764 6 C -0.256520 7 H 0.233284 8 C -0.411786 9 H 0.214514 10 H 0.220181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024358 4 C -0.024030 6 C -0.023237 8 C 0.022909 Electronic spatial extent (au): = 299.1256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0658 Y= 0.0478 Z= 0.0000 Tot= 0.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6730 YY= -22.7870 ZZ= -29.5659 XY= -0.2566 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3357 YY= 2.2216 ZZ= -4.5573 XY= -0.2566 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8690 YYY= 0.7471 ZZZ= 0.0000 XYY= -0.1757 XXY= 0.0877 XXZ= 0.0000 XZZ= 0.0115 YZZ= -0.0137 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.4467 YYYY= -188.3586 ZZZZ= -31.3439 XXXY= -35.6890 XXXZ= 0.0000 YYYX= -33.8232 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.2428 XXZZ= -37.6260 YYZZ= -44.1949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8094 N-N= 1.047662799117D+02 E-N=-5.671437330857D+02 KE= 1.534650834336D+02 Symmetry A' KE= 1.495538605856D+02 Symmetry A" KE= 3.911222847981D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.188015 15.879781 2 O -11.187574 15.873341 3 O -11.168582 15.871443 4 O -11.168317 15.871048 5 O -1.079687 1.455383 6 O -0.987037 1.553471 7 O -0.831977 1.288121 8 O -0.729067 1.272024 9 O -0.679071 0.931449 10 O -0.605668 1.198320 11 O -0.580044 1.161756 12 O -0.520772 1.202212 13 O -0.493927 1.218580 14 O -0.431864 0.904660 15 O -0.318569 1.050952 16 V 0.120360 1.072933 17 V 0.262356 1.284771 18 V 0.280610 0.880743 19 V 0.285092 1.027784 20 V 0.338873 0.954168 21 V 0.362248 1.378049 22 V 0.398936 1.001953 23 V 0.409559 1.242885 24 V 0.486288 1.350810 25 V 0.557154 1.662511 26 V 0.657560 1.427774 27 V 0.847446 1.885621 28 V 0.932461 1.960329 29 V 0.954346 2.556544 30 V 0.969104 2.580060 31 V 1.046883 2.645942 32 V 1.077600 2.808730 33 V 1.090769 2.885651 34 V 1.093291 2.674867 35 V 1.120573 2.774605 36 V 1.138432 2.377367 37 V 1.305193 3.287568 38 V 1.332148 3.244438 39 V 1.385052 3.118555 40 V 1.420299 3.266598 41 V 1.432378 3.271780 42 V 1.504092 2.601798 43 V 1.607641 3.075693 44 V 1.681034 2.695173 45 V 1.717518 2.878972 46 V 1.825718 3.103814 47 V 1.960122 3.356884 48 V 2.225582 3.254094 Total kinetic energy from orbitals= 1.534650834336D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015608274 0.000000000 0.047537272 2 1 -0.009234511 0.000000000 -0.001986798 3 1 -0.001363439 0.000000000 -0.004492085 4 6 0.012494898 0.000000000 -0.044533494 5 1 0.002817663 0.000000000 0.002964870 6 6 -0.011159900 0.000000000 -0.043313562 7 1 -0.003051953 0.000000000 0.003284155 8 6 -0.016717712 0.000000000 0.047004950 9 1 0.009267507 0.000000000 -0.002054489 10 1 0.001339174 0.000000000 -0.004410820 ------------------------------------------------------------------- Cartesian Forces: Max 0.047537272 RMS 0.017693471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038104251 RMS 0.015122736 Search for a local minimum. Step number 1 out of a maximum of 43 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 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.43044489D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.20460742 RMS(Int)= 0.01277180 Iteration 2 RMS(Cart)= 0.01593503 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00006882 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.97D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00288 0.00000 -0.00726 -0.00726 2.01475 R2 2.02201 0.00136 0.00000 0.00344 0.00344 2.02544 R3 2.56096 -0.03809 0.00000 -0.06759 -0.06759 2.49337 R4 2.02201 0.00117 0.00000 0.00294 0.00294 2.02495 R5 2.91018 -0.02032 0.00000 -0.06566 -0.06566 2.84451 R6 2.02201 0.00133 0.00000 0.00335 0.00335 2.02535 R7 2.56096 -0.03810 0.00000 -0.06761 -0.06761 2.49335 R8 2.02201 -0.00278 0.00000 -0.00702 -0.00702 2.01499 R9 2.02201 0.00131 0.00000 0.00331 0.00331 2.02532 A1 2.09241 -0.00909 0.00000 -0.04933 -0.04933 2.04309 A2 2.09836 0.00910 0.00000 0.04937 0.04937 2.14773 A3 2.09241 -0.00001 0.00000 -0.00004 -0.00004 2.09237 A4 2.09836 -0.01415 0.00000 -0.05264 -0.05264 2.04572 A5 2.09241 0.03623 0.00000 0.14829 0.14829 2.24070 A6 2.09241 -0.02208 0.00000 -0.09565 -0.09565 1.99677 A7 2.09241 -0.02183 0.00000 -0.09511 -0.09511 1.99731 A8 2.09836 0.03499 0.00000 0.14323 0.14323 2.24159 A9 2.09241 -0.01317 0.00000 -0.04813 -0.04813 2.04429 A10 2.09836 0.00926 0.00000 0.05022 0.05022 2.14857 A11 2.09241 -0.00016 0.00000 -0.00087 -0.00087 2.09154 A12 2.09241 -0.00910 0.00000 -0.04935 -0.04935 2.04307 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.038104 0.000450 NO RMS Force 0.015123 0.000300 NO Maximum Displacement 0.597627 0.001800 NO RMS Displacement 0.204558 0.001200 NO Predicted change in Energy=-1.323633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056548 0.769949 -1.182714 2 1 0 -2.715796 0.769949 -2.192953 3 1 0 -4.116811 0.769949 -1.025749 4 6 0 -2.238699 0.769949 -0.147328 5 1 0 -2.682793 0.769949 0.827872 6 6 0 -0.733449 0.769949 -0.145289 7 1 0 -0.291385 0.769949 0.831066 8 6 0 0.088114 0.769949 -1.177719 9 1 0 -0.248184 0.769949 -2.189584 10 1 0 1.147606 0.769949 -1.016074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066159 0.000000 3 H 1.071819 1.823516 0.000000 4 C 1.319432 2.100525 2.073385 0.000000 5 H 2.045030 3.021006 2.343569 1.071557 0.000000 6 C 2.544216 2.850023 3.496047 1.505252 2.178757 7 H 3.420736 3.875883 4.252252 2.179286 2.391410 8 C 3.144666 2.982049 4.207670 2.544753 3.420573 9 H 2.983404 2.467615 4.039900 2.851835 3.877159 10 H 4.207455 4.038678 5.264426 3.495967 4.251128 6 7 8 9 10 6 C 0.000000 7 H 1.071770 0.000000 8 C 1.319423 2.044318 0.000000 9 H 2.101101 3.020960 1.066287 0.000000 10 H 2.072832 2.341500 1.071752 1.823556 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522094 -1.562176 0.000000 2 1 0 0.496017 -1.878632 0.000000 3 1 0 -1.271029 -2.328917 0.000000 4 6 0 -0.881109 -0.292526 0.000000 5 1 0 -1.931444 -0.080324 0.000000 6 6 0 0.000000 0.927896 0.000000 7 1 0 -0.531581 1.858548 0.000000 8 6 0 1.318059 0.987875 0.000000 9 1 0 1.940429 0.122067 0.000000 10 1 0 1.808473 1.940842 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.6918423 5.4433171 4.3901970 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7173492764 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 9.70D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.000000 0.000000 -0.028446 Ang= -3.26 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=1537395. 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) = -154.052766550 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003143310 0.000000000 0.004072680 2 1 0.001435763 0.000000000 -0.005303552 3 1 -0.001117594 0.000000000 -0.002143845 4 6 0.014219666 0.000000000 -0.000412897 5 1 0.001504198 0.000000000 0.003797177 6 6 -0.014034144 0.000000000 -0.000275407 7 1 -0.001700656 0.000000000 0.003725045 8 6 -0.003221693 0.000000000 0.003923934 9 1 -0.001425501 0.000000000 -0.005192919 10 1 0.001196652 0.000000000 -0.002190215 ------------------------------------------------------------------- Cartesian Forces: Max 0.014219666 RMS 0.004306418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019185338 RMS 0.004718889 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.55D-03 DEPred=-1.32D-02 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9604D-01 Trust test= 7.21D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01487 0.01488 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.21998 0.23929 Eigenvalues --- 0.31781 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38234 0.53930 0.54614 RFO step: Lambda=-2.07275579D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.12065. Iteration 1 RMS(Cart)= 0.05306584 RMS(Int)= 0.00053532 Iteration 2 RMS(Cart)= 0.00077533 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01475 0.00548 0.00088 0.01149 0.01237 2.02711 R2 2.02544 0.00079 -0.00041 0.00251 0.00210 2.02754 R3 2.49337 0.00050 0.00816 -0.01248 -0.00432 2.48904 R4 2.02495 0.00283 -0.00035 0.00721 0.00686 2.03180 R5 2.84451 -0.01919 0.00792 -0.07083 -0.06291 2.78161 R6 2.02535 0.00269 -0.00040 0.00696 0.00655 2.03191 R7 2.49335 0.00056 0.00816 -0.01239 -0.00424 2.48911 R8 2.01499 0.00538 0.00085 0.01129 0.01213 2.02712 R9 2.02532 0.00085 -0.00040 0.00263 0.00223 2.02755 A1 2.04309 -0.00177 0.00595 -0.01773 -0.01178 2.03131 A2 2.14773 -0.00109 -0.00596 0.00223 -0.00373 2.14400 A3 2.09237 0.00286 0.00001 0.01550 0.01551 2.10788 A4 2.04572 0.00730 0.00635 0.02366 0.03001 2.07573 A5 2.24070 -0.00864 -0.01789 -0.00790 -0.02580 2.21491 A6 1.99677 0.00134 0.01154 -0.01576 -0.00422 1.99255 A7 1.99731 0.00126 0.01148 -0.01617 -0.00470 1.99261 A8 2.24159 -0.00877 -0.01728 -0.00931 -0.02659 2.21500 A9 2.04429 0.00751 0.00581 0.02548 0.03128 2.07557 A10 2.14857 -0.00120 -0.00606 0.00178 -0.00428 2.14430 A11 2.09154 0.00298 0.00011 0.01599 0.01610 2.10764 A12 2.04307 -0.00178 0.00595 -0.01778 -0.01182 2.03125 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019185 0.000450 NO RMS Force 0.004719 0.000300 NO Maximum Displacement 0.147895 0.001800 NO RMS Displacement 0.053550 0.001200 NO Predicted change in Energy=-1.194940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011072 0.769949 -1.183487 2 1 0 -2.638109 0.769949 -2.189265 3 1 0 -4.078046 0.769949 -1.070596 4 6 0 -2.221849 0.769949 -0.128975 5 1 0 -2.663575 0.769949 0.851280 6 6 0 -0.749889 0.769949 -0.126595 7 1 0 -0.311256 0.769949 0.855107 8 6 0 0.042865 0.769949 -1.178503 9 1 0 -0.326446 0.769949 -2.185633 10 1 0 1.109434 0.769949 -1.061808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072703 0.000000 3 H 1.072930 1.823414 0.000000 4 C 1.317144 2.101920 2.081374 0.000000 5 H 2.064226 3.040652 2.386281 1.075184 0.000000 6 C 2.495991 2.796424 3.459447 1.471963 2.149054 7 H 3.383027 3.831768 4.230490 2.149136 2.352322 8 C 3.053941 2.865181 4.122324 2.496085 3.383021 9 H 2.865574 2.311666 3.913798 2.796855 3.832103 10 H 4.122302 3.913468 5.187487 3.459425 4.230307 6 7 8 9 10 6 C 0.000000 7 H 1.075238 0.000000 8 C 1.317182 2.064212 0.000000 9 H 2.102128 3.040778 1.072707 0.000000 10 H 2.081274 2.385985 1.072934 1.823385 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523212 -1.518330 0.000000 2 1 0 0.503675 -1.828483 0.000000 3 1 0 -1.257567 -2.300571 0.000000 4 6 0 -0.887063 -0.252439 0.000000 5 1 0 -1.935134 -0.012507 0.000000 6 6 0 0.000000 0.922207 0.000000 7 1 0 -0.517551 1.864692 0.000000 8 6 0 1.317178 0.918783 0.000000 9 1 0 1.896861 0.016193 0.000000 10 1 0 1.868300 1.839354 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0141117 5.7428887 4.5546922 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6827749428 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 8.96D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000000 0.000000 0.010861 Ang= 1.24 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=1537395. 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) = -154.053851266 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003304288 0.000000000 -0.001422860 2 1 0.000042345 0.000000000 -0.000257115 3 1 -0.000069464 0.000000000 -0.001003624 4 6 -0.000271498 0.000000000 0.003257047 5 1 -0.001230948 0.000000000 -0.000582336 6 6 0.000302447 0.000000000 0.003238719 7 1 0.001205738 0.000000000 -0.000610175 8 6 0.003311571 0.000000000 -0.001363144 9 1 -0.000062661 0.000000000 -0.000241111 10 1 0.000076759 0.000000000 -0.001015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311571 RMS 0.001327778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004833861 RMS 0.001467581 Search for a local minimum. Step number 3 out of a maximum of 43 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= -1.08D-03 DEPred=-1.19D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 8.4853D-01 2.7651D-01 Trust test= 9.08D-01 RLast= 9.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01510 0.01510 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16125 0.16909 0.21999 0.25281 Eigenvalues --- 0.35203 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37981 0.53930 0.56317 RFO step: Lambda=-1.43897976D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.11121. Iteration 1 RMS(Cart)= 0.00831930 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00003849 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02711 0.00026 -0.00138 0.00251 0.00113 2.02825 R2 2.02754 -0.00004 -0.00023 0.00023 0.00000 2.02754 R3 2.48904 0.00414 0.00048 0.00613 0.00661 2.49565 R4 2.03180 -0.00003 -0.00076 0.00099 0.00023 2.03203 R5 2.78161 0.00483 0.00700 0.00440 0.01140 2.79300 R6 2.03191 -0.00007 -0.00073 0.00085 0.00012 2.03203 R7 2.48911 0.00409 0.00047 0.00607 0.00654 2.49565 R8 2.02712 0.00025 -0.00135 0.00245 0.00111 2.02823 R9 2.02755 -0.00003 -0.00025 0.00026 0.00001 2.02756 A1 2.03131 -0.00071 0.00131 -0.00587 -0.00456 2.02675 A2 2.14400 -0.00061 0.00041 -0.00361 -0.00319 2.14081 A3 2.10788 0.00133 -0.00172 0.00948 0.00775 2.11563 A4 2.07573 -0.00115 -0.00334 -0.00139 -0.00473 2.07100 A5 2.21491 -0.00046 0.00287 -0.00581 -0.00294 2.21197 A6 1.99255 0.00161 0.00047 0.00720 0.00767 2.00022 A7 1.99261 0.00160 0.00052 0.00706 0.00759 2.00020 A8 2.21500 -0.00047 0.00296 -0.00597 -0.00302 2.21199 A9 2.07557 -0.00114 -0.00348 -0.00109 -0.00457 2.07100 A10 2.14430 -0.00066 0.00048 -0.00392 -0.00344 2.14086 A11 2.10764 0.00136 -0.00179 0.00975 0.00796 2.11560 A12 2.03125 -0.00070 0.00131 -0.00583 -0.00452 2.02673 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.020919 0.001800 NO RMS Displacement 0.008319 0.001200 NO Predicted change in Energy=-9.059260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012997 0.769949 -1.182975 2 1 0 -2.633625 0.769949 -2.186995 3 1 0 -4.081120 0.769949 -1.081540 4 6 0 -2.224827 0.769949 -0.123312 5 1 0 -2.674142 0.769949 0.853621 6 6 0 -0.746835 0.769949 -0.120866 7 1 0 -0.300777 0.769949 0.857557 8 6 0 0.044856 0.769949 -1.177899 9 1 0 -0.331119 0.769949 -2.183185 10 1 0 1.112642 0.769949 -1.072878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073303 0.000000 3 H 1.072928 1.821338 0.000000 4 C 1.320643 2.103783 2.089024 0.000000 5 H 2.064594 3.040886 2.392579 1.075305 0.000000 6 C 2.502712 2.798011 3.469920 1.477994 2.159661 7 H 3.394099 3.835554 4.248657 2.159646 2.373368 8 C 3.057858 2.862260 4.127101 2.502722 3.394116 9 H 2.862323 2.302509 3.908469 2.798073 3.835616 10 H 4.127108 3.908423 5.193768 3.469924 4.248662 6 7 8 9 10 6 C 0.000000 7 H 1.075304 0.000000 8 C 1.320642 2.064593 0.000000 9 H 2.103801 3.040893 1.073292 0.000000 10 H 2.089014 2.392557 1.072938 1.821325 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524898 -1.520226 0.000000 2 1 0 0.504105 -1.825402 0.000000 3 1 0 -1.251732 -2.309458 0.000000 4 6 0 -0.892021 -0.251636 0.000000 5 1 0 -1.941757 -0.018541 0.000000 6 6 0 0.000000 0.926823 0.000000 7 1 0 -0.509354 1.873838 0.000000 8 6 0 1.320612 0.917926 0.000000 9 1 0 1.893748 0.010473 0.000000 10 1 0 1.882833 1.831766 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8680599 5.7225949 4.5356679 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4574924490 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 9.12D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000574 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=1537395. 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) = -154.053940709 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401704 0.000000000 0.000517479 2 1 -0.000006483 0.000000000 0.000103948 3 1 0.000158100 0.000000000 0.000004430 4 6 -0.000642138 0.000000000 -0.000320866 5 1 -0.000132742 0.000000000 -0.000307846 6 6 0.000637668 0.000000000 -0.000314931 7 1 0.000136177 0.000000000 -0.000307583 8 6 -0.000387092 0.000000000 0.000523964 9 1 -0.000000751 0.000000000 0.000098738 10 1 -0.000164442 0.000000000 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642138 RMS 0.000269124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832404 RMS 0.000254781 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.94D-05 DEPred=-9.06D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2439D-02 Trust test= 9.87D-01 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01502 0.01503 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14222 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.16270 0.21999 0.23373 Eigenvalues --- 0.35159 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.38045 0.53930 0.65683 RFO step: Lambda=-5.97206185D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00251432 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00010 0.00000 -0.00020 -0.00020 2.02805 R2 2.02754 -0.00016 0.00000 -0.00041 -0.00041 2.02713 R3 2.49565 -0.00083 0.00000 -0.00135 -0.00134 2.49431 R4 2.03203 -0.00022 0.00000 -0.00057 -0.00057 2.03146 R5 2.79300 0.00022 0.00000 0.00094 0.00095 2.79395 R6 2.03203 -0.00022 0.00000 -0.00057 -0.00057 2.03146 R7 2.49565 -0.00083 0.00000 -0.00135 -0.00134 2.49431 R8 2.02823 -0.00009 0.00000 -0.00018 -0.00018 2.02805 R9 2.02756 -0.00016 0.00000 -0.00043 -0.00043 2.02713 A1 2.02675 0.00003 0.00000 0.00000 0.00000 2.02675 A2 2.14081 -0.00003 0.00000 -0.00026 -0.00026 2.14055 A3 2.11563 -0.00001 0.00000 0.00025 0.00026 2.11589 A4 2.07100 -0.00010 0.00000 -0.00098 -0.00098 2.07002 A5 2.21197 -0.00030 0.00000 -0.00146 -0.00146 2.21051 A6 2.00022 0.00040 0.00000 0.00244 0.00244 2.00266 A7 2.00020 0.00041 0.00000 0.00246 0.00246 2.00266 A8 2.21199 -0.00030 0.00000 -0.00148 -0.00148 2.21051 A9 2.07100 -0.00010 0.00000 -0.00098 -0.00098 2.07002 A10 2.14086 -0.00004 0.00000 -0.00031 -0.00031 2.14055 A11 2.11560 0.00000 0.00000 0.00029 0.00029 2.11589 A12 2.02673 0.00004 0.00000 0.00002 0.00002 2.02675 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.006567 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-2.985965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011261 0.769949 -1.182717 2 1 0 -2.630191 0.769949 -2.185982 3 1 0 -4.079339 0.769949 -1.083149 4 6 0 -2.225073 0.769949 -0.122467 5 1 0 -2.676655 0.769949 0.853086 6 6 0 -0.746581 0.769949 -0.120003 7 1 0 -0.298256 0.769949 0.857049 8 6 0 0.043132 0.769949 -1.177628 9 1 0 -0.334594 0.769949 -2.182155 10 1 0 1.110875 0.769949 -1.074506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072709 1.821064 0.000000 4 C 1.319932 2.102906 2.088351 0.000000 5 H 2.063118 3.039423 2.390926 1.075002 0.000000 6 C 2.501627 2.795757 3.469140 1.478495 2.161502 7 H 3.394266 3.833791 4.249818 2.161498 2.378402 8 C 3.054397 2.857173 4.123554 2.501624 3.394266 9 H 2.857170 2.295600 3.902683 2.795751 3.833789 10 H 4.123556 3.902685 5.190221 3.469139 4.249823 6 7 8 9 10 6 C 0.000000 7 H 1.075000 0.000000 8 C 1.319930 2.063118 0.000000 9 H 2.102903 3.039421 1.073197 0.000000 10 H 2.088352 2.390932 1.072711 1.821062 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319885 -0.916150 0.000000 2 1 0 1.891126 -0.007614 0.000000 3 1 0 1.883823 -1.828663 0.000000 4 6 0 0.000000 -0.927317 0.000000 5 1 0 -0.506646 -1.875442 0.000000 6 6 0 -0.892613 0.251321 0.000000 7 1 0 -1.942561 0.020592 0.000000 8 6 0 -0.524150 1.518779 0.000000 9 1 0 0.505200 1.822410 0.000000 10 1 0 -1.249671 2.308923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8594617 5.7317156 4.5410247 Standard basis: 3-21G (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4965497174 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 9.09D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797265 0.000000 0.000000 -0.603630 Ang= -74.26 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1537395. 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) = -154.053943173 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024611 0.000000000 -0.000204897 2 1 -0.000046484 0.000000000 0.000007446 3 1 -0.000010010 0.000000000 0.000010862 4 6 0.000052267 0.000000000 0.000174139 5 1 0.000047267 0.000000000 0.000012462 6 6 -0.000055677 0.000000000 0.000174836 7 1 -0.000046211 0.000000000 0.000013340 8 6 0.000028308 0.000000000 -0.000206235 9 1 0.000046052 0.000000000 0.000006893 10 1 0.000009098 0.000000000 0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206235 RMS 0.000073521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200723 RMS 0.000056279 Search for a local minimum. Step number 5 out of a maximum of 43 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 1 2 3 4 5 DE= -2.46D-06 DEPred=-2.99D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-03 DXNew= 8.4853D-01 1.4742D-02 Trust test= 8.25D-01 RLast= 4.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14425 0.15660 0.16000 Eigenvalues --- 0.16000 0.16000 0.17572 0.21999 0.22724 Eigenvalues --- 0.35588 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37760 0.53930 0.71348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.49481789D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85098 0.14902 Iteration 1 RMS(Cart)= 0.00038100 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00002 0.00003 -0.00010 -0.00007 2.02798 R2 2.02713 0.00001 0.00006 -0.00004 0.00002 2.02714 R3 2.49431 0.00020 0.00020 0.00007 0.00027 2.49458 R4 2.03146 -0.00001 0.00009 -0.00012 -0.00003 2.03143 R5 2.79395 -0.00002 -0.00014 0.00009 -0.00005 2.79390 R6 2.03146 -0.00001 0.00009 -0.00012 -0.00003 2.03143 R7 2.49431 0.00020 0.00020 0.00008 0.00028 2.49458 R8 2.02805 -0.00002 0.00003 -0.00010 -0.00007 2.02798 R9 2.02713 0.00001 0.00006 -0.00005 0.00002 2.02714 A1 2.02675 -0.00002 0.00000 -0.00006 -0.00006 2.02668 A2 2.14055 0.00006 0.00004 0.00030 0.00034 2.14089 A3 2.11589 -0.00004 -0.00004 -0.00024 -0.00028 2.11561 A4 2.07002 0.00004 0.00015 0.00007 0.00021 2.07023 A5 2.21051 0.00002 0.00022 -0.00013 0.00009 2.21060 A6 2.00266 -0.00006 -0.00036 0.00006 -0.00030 2.00236 A7 2.00266 -0.00006 -0.00037 0.00007 -0.00030 2.00236 A8 2.21051 0.00003 0.00022 -0.00013 0.00009 2.21060 A9 2.07002 0.00004 0.00015 0.00006 0.00021 2.07023 A10 2.14055 0.00006 0.00005 0.00029 0.00034 2.14089 A11 2.11589 -0.00004 -0.00004 -0.00024 -0.00028 2.11561 A12 2.02675 -0.00002 0.00000 -0.00006 -0.00006 2.02668 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.189990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3199 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.075 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.075 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3199 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0732 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1241 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6444 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.2315 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6033 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.6528 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7439 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.7437 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 126.6527 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6036 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.6444 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 121.2317 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.124 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011261 0.769949 -1.182717 2 1 0 -2.630191 0.769949 -2.185982 3 1 0 -4.079339 0.769949 -1.083149 4 6 0 -2.225073 0.769949 -0.122467 5 1 0 -2.676655 0.769949 0.853086 6 6 0 -0.746581 0.769949 -0.120003 7 1 0 -0.298256 0.769949 0.857049 8 6 0 0.043132 0.769949 -1.177628 9 1 0 -0.334594 0.769949 -2.182155 10 1 0 1.110875 0.769949 -1.074506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072709 1.821064 0.000000 4 C 1.319932 2.102906 2.088351 0.000000 5 H 2.063118 3.039423 2.390926 1.075002 0.000000 6 C 2.501627 2.795757 3.469140 1.478495 2.161502 7 H 3.394266 3.833791 4.249818 2.161498 2.378402 8 C 3.054397 2.857173 4.123554 2.501624 3.394266 9 H 2.857170 2.295600 3.902683 2.795751 3.833789 10 H 4.123556 3.902685 5.190221 3.469139 4.249823 6 7 8 9 10 6 C 0.000000 7 H 1.075000 0.000000 8 C 1.319930 2.063118 0.000000 9 H 2.102903 3.039421 1.073197 0.000000 10 H 2.088352 2.390932 1.072711 1.821062 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319885 -0.916150 0.000000 2 1 0 1.891126 -0.007614 0.000000 3 1 0 1.883823 -1.828663 0.000000 4 6 0 0.000000 -0.927317 0.000000 5 1 0 -0.506646 -1.875442 0.000000 6 6 0 -0.892613 0.251321 0.000000 7 1 0 -1.942561 0.020592 0.000000 8 6 0 -0.524150 1.518779 0.000000 9 1 0 0.505200 1.822410 0.000000 10 1 0 -1.249671 2.308923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8594617 5.7317156 4.5410247 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00022 -0.84103 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58722 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12365 0.27050 0.28343 0.28713 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38745 0.40188 0.51442 0.57173 Alpha virt. eigenvalues -- 0.66834 0.83496 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10734 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38039 1.40612 Alpha virt. eigenvalues -- 1.44638 1.49709 1.60663 1.68695 1.69143 Alpha virt. eigenvalues -- 1.83644 1.97943 2.22964 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 1 1 C 1S 0.00973 -0.00237 0.69825 0.69721 -0.09898 2 2S -0.00172 -0.00357 0.06865 0.06810 0.11094 3 2PX 0.00082 0.00227 -0.00010 -0.00013 -0.07880 4 2PY 0.00000 -0.00041 0.00014 -0.00024 0.00820 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02426 0.01823 -0.05378 -0.04917 0.20019 7 3PX -0.01209 -0.01044 0.00712 0.00562 -0.00659 8 3PY 0.00615 0.00204 -0.00029 0.00079 -0.00510 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00163 -0.00097 -0.00106 -0.00110 0.04544 11 2S -0.00156 -0.00025 0.00991 0.00806 0.00485 12 3 H 1S -0.00019 -0.00053 -0.00088 -0.00103 0.03967 13 2S 0.00203 0.00205 0.00867 0.00928 -0.00655 14 4 C 1S 0.69838 0.69752 -0.01013 0.00203 -0.13812 15 2S 0.07183 0.06750 -0.00358 -0.00295 0.15235 16 2PX 0.00040 0.00046 -0.00214 -0.00185 0.03427 17 2PY 0.00116 -0.00018 0.00044 -0.00073 0.04148 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.07434 -0.04142 0.01957 0.01778 0.28390 20 3PX -0.00493 -0.00738 0.01436 0.00990 0.00393 21 3PY -0.01936 0.00254 -0.00010 0.00069 0.00809 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00118 -0.00143 -0.00042 -0.00078 0.06001 24 2S 0.00399 0.00876 0.00052 0.00183 -0.00157 25 6 C 1S -0.69794 0.69797 0.01013 0.00201 -0.13812 26 2S -0.07178 0.06754 0.00358 -0.00296 0.15235 27 2PX -0.00123 -0.00005 0.00016 -0.00121 0.04922 28 2PY -0.00007 0.00049 0.00218 -0.00159 0.02175 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.07431 -0.04147 -0.01955 0.01781 0.28390 31 3PX 0.01997 0.00043 -0.00379 0.00335 0.00886 32 3PY -0.00051 -0.00780 -0.01384 0.00936 0.00159 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 H 1S 0.00118 -0.00143 0.00042 -0.00078 0.06001 35 2S -0.00398 0.00876 -0.00052 0.00183 -0.00157 36 8 C 1S -0.00973 -0.00237 -0.69719 0.69827 -0.09898 37 2S 0.00172 -0.00357 -0.06855 0.06820 0.11094 38 2PX -0.00022 0.00022 -0.00011 -0.00027 -0.01347 39 2PY -0.00078 0.00229 0.00013 -0.00006 -0.07807 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.02425 0.01825 0.05371 -0.04925 0.20019 42 3PX -0.00264 -0.00086 -0.00164 0.00229 -0.00669 43 3PY 0.01329 -0.01061 -0.00692 0.00520 -0.00496 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 9 H 1S 0.00163 -0.00098 0.00106 -0.00110 0.04544 46 2S 0.00156 -0.00025 -0.00990 0.00807 0.00485 47 10 H 1S 0.00019 -0.00053 0.00088 -0.00104 0.03967 48 2S -0.00203 0.00205 -0.00866 0.00930 -0.00655 6 7 8 9 10 O O O O O Eigenvalues -- -1.00022 -0.84103 -0.72718 -0.67657 -0.61703 1 1 C 1S -0.13306 -0.10748 0.06758 0.01345 0.00252 2 2S 0.14488 0.11186 -0.06569 -0.01001 0.00637 3 2PX -0.07211 0.05522 -0.17146 -0.05577 -0.25237 4 2PY -0.01188 -0.00119 -0.04321 0.18648 -0.08222 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.30596 0.32199 -0.24977 -0.06096 -0.05606 7 3PX -0.00826 0.01811 -0.08737 -0.02386 -0.14290 8 3PY -0.01201 0.00585 -0.02719 0.12010 -0.06230 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.06348 0.09476 -0.12449 0.06863 -0.13738 11 2S 0.00479 0.04037 -0.06982 0.05016 -0.11895 12 3 H 1S 0.07079 0.09316 -0.08726 -0.12267 -0.04172 13 2S 0.00745 0.04085 -0.05112 -0.08918 -0.04099 14 4 C 1S -0.09749 0.08111 -0.08962 -0.00685 -0.00984 15 2S 0.10421 -0.08360 0.09262 0.01109 0.01660 16 2PX 0.11355 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29 30 26 2S 0.12150 27 2PX 0.00000 0.29659 28 2PY 0.00000 0.00000 0.32999 29 2PZ 0.00000 0.00000 0.00000 0.21145 30 3S 0.17328 0.00000 0.00000 0.00000 0.63938 31 3PX 0.00000 0.13362 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.09551 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12646 0.00000 34 7 H 1S 0.01193 0.05998 0.00312 0.00000 0.06194 35 2S 0.00631 0.03675 0.00182 0.00000 0.04087 36 8 C 1S -0.00026 -0.00015 -0.00160 0.00000 0.00149 37 2S 0.00385 0.00173 0.01667 0.00000 0.01218 38 2PX 0.00127 0.00002 0.00683 0.00000 0.00317 39 2PY 0.01660 0.00739 0.05734 0.00000 0.04333 40 2PZ 0.00000 0.00000 0.00000 0.01454 0.00000 41 3S 0.00802 0.00265 0.03202 0.00000 -0.03671 42 3PX 0.00156 -0.00714 0.00359 0.00000 0.00325 43 3PY 0.01393 0.00195 0.02125 0.00000 0.03417 44 3PZ 0.00000 0.00000 0.00000 0.04639 0.00000 45 9 H 1S -0.00002 -0.00006 -0.00011 0.00000 -0.00272 46 2S -0.00140 -0.00213 -0.00295 0.00000 -0.01043 47 10 H 1S -0.00003 0.00000 -0.00017 0.00000 -0.00347 48 2S -0.00176 0.00006 -0.00490 0.00000 -0.01496 31 32 33 34 35 31 3PX 0.23506 32 3PY 0.00000 0.10928 33 3PZ 0.00000 0.00000 0.27374 34 7 H 1S 0.08953 0.00421 0.00000 0.18660 35 2S 0.08308 0.00329 0.00000 0.08213 0.09611 36 8 C 1S -0.00028 0.00116 0.00000 0.00000 0.00022 37 2S 0.00358 0.01542 0.00000 -0.00004 -0.00157 38 2PX -0.00918 0.00338 0.00000 -0.00008 -0.00195 39 2PY 0.00713 0.02234 0.00000 -0.00012 -0.00259 40 2PZ 0.00000 0.00000 0.04714 0.00000 0.00000 41 3S 0.00410 0.01808 0.00000 -0.00246 -0.00801 42 3PX -0.04176 0.00241 0.00000 -0.00541 -0.01381 43 3PY 0.00228 0.00580 0.00000 -0.00131 -0.00328 44 3PZ 0.00000 0.00000 0.14920 0.00000 0.00000 45 9 H 1S -0.00555 -0.00308 0.00000 0.00000 0.00013 46 2S -0.01619 -0.00837 0.00000 0.00015 0.00186 47 10 H 1S -0.00067 -0.00635 0.00000 0.00000 -0.00054 48 2S -0.00102 -0.01735 0.00000 -0.00042 -0.00155 36 37 38 39 40 36 8 C 1S 2.03583 37 2S 0.01839 0.12088 38 2PX 0.00000 0.00000 0.29459 39 2PY 0.00000 0.00000 0.00000 0.32503 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.21141 41 3S -0.06661 0.17083 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.13305 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.09353 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13017 45 9 H 1S -0.00130 0.01204 0.05801 0.00504 0.00000 46 2S 0.00064 0.00694 0.03632 0.00356 0.00000 47 10 H 1S -0.00130 0.01224 0.02882 0.03421 0.00000 48 2S 0.00071 0.00681 0.01703 0.02313 0.00000 41 42 43 44 45 41 3S 0.62614 42 3PX 0.00000 0.22512 43 3PY 0.00000 0.00000 0.10813 44 3PZ 0.00000 0.00000 0.00000 0.28731 45 9 H 1S 0.06390 0.08254 0.00272 0.00000 0.18625 46 2S 0.04694 0.07870 0.00225 0.00000 0.08514 47 10 H 1S 0.06386 0.04539 0.03975 0.00000 -0.00017 48 2S 0.04668 0.04122 0.03799 0.00000 -0.00425 46 47 48 46 2S 0.10387 47 10 H 1S -0.00458 0.18601 48 2S -0.01242 0.08461 0.10246 Gross orbital populations: 1 1 1 C 1S 1.98722 2 2S 0.39723 3 2PX 0.63029 4 2PY 0.56658 5 2PZ 0.40240 6 3S 0.95269 7 3PX 0.31013 8 3PY 0.56003 9 3PZ 0.60122 10 2 H 1S 0.47840 11 2S 0.30988 12 3 H 1S 0.47771 13 2S 0.30459 14 4 C 1S 1.98785 15 2S 0.39796 16 2PX 0.63632 17 2PY 0.56621 18 2PZ 0.40409 19 3S 0.90320 20 3PX 0.30629 21 3PY 0.45652 22 3PZ 0.59229 23 5 H 1S 0.48008 24 2S 0.29082 25 6 C 1S 1.98785 26 2S 0.39796 27 2PX 0.57270 28 2PY 0.62983 29 2PZ 0.40409 30 3S 0.90320 31 3PX 0.49293 32 3PY 0.26988 33 3PZ 0.59229 34 7 H 1S 0.48008 35 2S 0.29082 36 8 C 1S 1.98722 37 2S 0.39723 38 2PX 0.57130 39 2PY 0.62558 40 2PZ 0.40240 41 3S 0.95269 42 3PX 0.54565 43 3PY 0.32451 44 3PZ 0.60122 45 9 H 1S 0.47840 46 2S 0.30988 47 10 H 1S 0.47771 48 2S 0.30459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193134 0.398309 0.396542 0.541573 -0.040414 -0.080334 2 H 0.398309 0.460392 -0.021424 -0.052874 0.002146 -0.001508 3 H 0.396542 -0.021424 0.457689 -0.050331 -0.002513 0.002446 4 C 0.541573 -0.052874 -0.050331 5.209040 0.401720 0.319462 5 H -0.040414 0.002146 -0.002513 0.401720 0.446980 -0.038471 6 C -0.080334 -0.001508 0.002446 0.319462 -0.038471 5.209040 7 H 0.001917 0.000058 -0.000040 -0.038471 -0.000475 0.401720 8 C -0.003584 0.000689 -0.000039 -0.080335 0.001917 0.541573 9 H 0.000689 0.002524 -0.000031 -0.001508 0.000058 -0.052874 10 H -0.000039 -0.000031 0.000000 0.002446 -0.000040 -0.050331 7 8 9 10 1 C 0.001917 -0.003584 0.000689 -0.000039 2 H 0.000058 0.000689 0.002524 -0.000031 3 H -0.000040 -0.000039 -0.000031 0.000000 4 C -0.038471 -0.080335 -0.001508 0.002446 5 H -0.000475 0.001917 0.000058 -0.000040 6 C 0.401720 0.541573 -0.052874 -0.050331 7 H 0.446979 -0.040413 0.002146 -0.002513 8 C -0.040413 5.193133 0.398310 0.396542 9 H 0.002146 0.398310 0.460392 -0.021425 10 H -0.002513 0.396542 -0.021425 0.457689 Mulliken charges: 1 1 C -0.407793 2 H 0.211720 3 H 0.217703 4 C -0.250721 5 H 0.229092 6 C -0.250722 7 H 0.229092 8 C -0.407792 9 H 0.211720 10 H 0.217703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021629 4 C -0.021630 6 C -0.021630 8 C 0.021630 Electronic spatial extent (au): = 304.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0272 Y= -0.0206 Z= 0.0000 Tot= 0.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6646 YY= -22.7669 ZZ= -29.2812 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2396 YY= 2.1374 ZZ= -4.3770 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1110 YYY= 0.2770 ZZZ= 0.0000 XYY= -0.1065 XXY= -0.2736 XXZ= 0.0000 XZZ= -0.0215 YZZ= -0.0162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.6994 YYYY= -200.9501 ZZZZ= -30.8453 XXXY= 41.7604 XXXZ= 0.0000 YYYX= 38.5985 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.9950 XXZZ= -36.4749 YYZZ= -46.4514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.7169 N-N= 1.054965497174D+02 E-N=-5.688321820138D+02 KE= 1.537329077392D+02 Symmetry A' KE= 1.497813593705D+02 Symmetry A" KE= 3.951548368742D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.177816 15.874688 2 O -11.177296 15.871373 3 O -11.165689 15.869680 4 O -11.165608 15.869471 5 O -1.090611 1.510820 6 O -1.000224 1.583496 7 O -0.841027 1.327999 8 O -0.727176 1.258615 9 O -0.676571 0.938982 10 O -0.617032 1.263432 11 O -0.587223 1.132730 12 O -0.515114 1.199185 13 O -0.489550 1.190208 14 O -0.444527 0.921066 15 O -0.325391 1.054708 16 V 0.123654 1.083405 17 V 0.270499 0.877944 18 V 0.283433 1.294290 19 V 0.287133 0.947399 20 V 0.334268 0.964556 21 V 0.382290 1.242597 22 V 0.387449 1.234434 23 V 0.401884 0.997006 24 V 0.514415 1.382009 25 V 0.571734 1.712967 26 V 0.668345 1.394669 27 V 0.834958 1.897151 28 V 0.909541 1.904594 29 V 0.964210 2.548780 30 V 0.970867 2.626763 31 V 1.038030 2.637643 32 V 1.088265 2.823076 33 V 1.107345 2.570786 34 V 1.126625 2.722865 35 V 1.132136 2.796247 36 V 1.140967 2.579919 37 V 1.313791 3.331339 38 V 1.323151 3.225496 39 V 1.380388 3.153459 40 V 1.406122 3.338427 41 V 1.446375 3.181076 42 V 1.497091 2.672310 43 V 1.606630 3.141826 44 V 1.686951 2.713263 45 V 1.691426 2.851269 46 V 1.836440 3.038838 47 V 1.979431 3.422576 48 V 2.229641 3.306942 Total kinetic energy from orbitals= 1.537329077392D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C4H6|MKN112|09-Nov-2015| 0||# opt=noeigen freq hf/3-21g geom=connectivity gfprint integral=grid =ultrafine pop=full||Title Card Required||0,1|C,-3.0112609565,0.769949 37,-1.1827172381|H,-2.6301909677,0.76994937,-2.1859820094|H,-4.0793394 781,0.76994937,-1.0831485559|C,-2.2250734182,0.76994937,-0.1224672102| H,-2.6766554123,0.76994937,0.8530857797|C,-0.7465806918,0.76994937,-0. 1200034272|H,-0.2982564406,0.76994937,0.8570488213|C,0.0431322609,0.76 994937,-1.1776276577|H,-0.3345941015,0.76994937,-2.182154978|H,1.11087 47657,0.76994937,-1.0745056546||Version=EM64W-G09RevD.01|State=1-A'|HF =-154.0539432|RMSD=8.531e-009|RMSF=7.352e-005|Dipole=-0.0000216,0.,0.0 134426|Quadrupole=1.4868711,-3.2541814,1.7673102,0.,-0.0004732,0.|PG=C S [SG(C4H6)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:47:46 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0112609565,0.76994937,-1.1827172381 H,0,-2.6301909677,0.76994937,-2.1859820094 H,0,-4.0793394781,0.76994937,-1.0831485559 C,0,-2.2250734182,0.76994937,-0.1224672102 H,0,-2.6766554123,0.76994937,0.8530857797 C,0,-0.7465806918,0.76994937,-0.1200034272 H,0,-0.2982564406,0.76994937,0.8570488213 C,0,0.0431322609,0.76994937,-1.1776276577 H,0,-0.3345941015,0.76994937,-2.182154978 H,0,1.1108747657,0.76994937,-1.0745056546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0727 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3199 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.075 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4785 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.075 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3199 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0727 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1241 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.6444 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.2315 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.6033 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 126.6528 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.7439 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.7437 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 126.6527 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.6036 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.6444 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.2317 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.124 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011261 0.769949 -1.182717 2 1 0 -2.630191 0.769949 -2.185982 3 1 0 -4.079339 0.769949 -1.083149 4 6 0 -2.225073 0.769949 -0.122467 5 1 0 -2.676655 0.769949 0.853086 6 6 0 -0.746581 0.769949 -0.120003 7 1 0 -0.298256 0.769949 0.857049 8 6 0 0.043132 0.769949 -1.177628 9 1 0 -0.334594 0.769949 -2.182155 10 1 0 1.110875 0.769949 -1.074506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072709 1.821064 0.000000 4 C 1.319932 2.102906 2.088351 0.000000 5 H 2.063118 3.039423 2.390926 1.075002 0.000000 6 C 2.501627 2.795757 3.469140 1.478495 2.161502 7 H 3.394266 3.833791 4.249818 2.161498 2.378402 8 C 3.054397 2.857173 4.123554 2.501624 3.394266 9 H 2.857170 2.295600 3.902683 2.795751 3.833789 10 H 4.123556 3.902685 5.190221 3.469139 4.249823 6 7 8 9 10 6 C 0.000000 7 H 1.075000 0.000000 8 C 1.319930 2.063118 0.000000 9 H 2.102903 3.039421 1.073197 0.000000 10 H 2.088352 2.390932 1.072711 1.821062 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319885 -0.916150 0.000000 2 1 0 1.891126 -0.007614 0.000000 3 1 0 1.883823 -1.828663 0.000000 4 6 0 0.000000 -0.927317 0.000000 5 1 0 -0.506646 -1.875442 0.000000 6 6 0 -0.892613 0.251321 0.000000 7 1 0 -1.942561 0.020592 0.000000 8 6 0 -0.524150 1.518779 0.000000 9 1 0 0.505200 1.822410 0.000000 10 1 0 -1.249671 2.308923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8594617 5.7317156 4.5410247 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 2.494221065008 -1.731272597845 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 2.494221065008 -1.731272597845 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.494221065008 -1.731272597845 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 3.573711080102 -0.014388367251 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 3.573711080102 -0.014388367251 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 3.559908610501 -3.455672367613 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 3.559908610501 -3.455672367613 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 0.000000000000 -1.752375863188 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 0.000000000000 -1.752375863188 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 0.000000000000 -1.752375863188 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -0.957421424368 -3.544071612928 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -0.957421424368 -3.544071612928 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -1.686794988573 0.474927553058 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -1.686794988573 0.474927553058 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -1.686794988573 0.474927553058 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -3.670908338463 0.038913047381 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -3.670908338463 0.038913047381 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C8 Shell 18 S 3 bf 36 - 36 -0.990499823011 2.870076359479 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C8 Shell 19 SP 2 bf 37 - 40 -0.990499823011 2.870076359479 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C8 Shell 20 SP 1 bf 41 - 44 -0.990499823011 2.870076359479 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 0.954689140457 3.443855244985 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 0.954689140457 3.443855244985 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 -2.361536588772 4.363231346404 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 -2.361536588772 4.363231346404 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4965497174 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 48 RedAO= T EigKep= 9.09D-03 NBF= 40 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\but_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1537395. 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) = -154.053943173 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=1517022. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.65D-14 3.33D-08 XBig12= 1.50D+01 2.32D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.65D-14 3.33D-08 XBig12= 1.01D+00 2.63D-01. 3 vectors produced by pass 2 Test12= 1.65D-14 3.33D-08 XBig12= 1.36D-01 1.35D-01. 3 vectors produced by pass 3 Test12= 1.65D-14 3.33D-08 XBig12= 3.14D-03 1.25D-02. 3 vectors produced by pass 4 Test12= 1.65D-14 3.33D-08 XBig12= 8.03D-05 2.38D-03. 3 vectors produced by pass 5 Test12= 1.65D-14 3.33D-08 XBig12= 5.42D-06 7.45D-04. 3 vectors produced by pass 6 Test12= 1.65D-14 3.33D-08 XBig12= 9.19D-08 9.67D-05. 3 vectors produced by pass 7 Test12= 1.65D-14 3.33D-08 XBig12= 1.10D-09 6.70D-06. 2 vectors produced by pass 8 Test12= 1.65D-14 3.33D-08 XBig12= 5.94D-12 5.30D-07. 2 vectors produced by pass 9 Test12= 1.65D-14 3.33D-08 XBig12= 4.37D-14 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.68D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 1176 ScalPx= 2.04D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1517252. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. Will reuse 3 saved solutions. 27 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 4.62D-02 5.54D-02. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 2.20D-03 1.36D-02. 27 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 2.77D-05 9.82D-04. 27 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 1.49D-07 7.50D-05. 27 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 7.79D-10 6.81D-06. 27 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 3.73D-12 3.58D-07. 16 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 1.10D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 178 with 27 vectors. Isotropic polarizability for W= 0.000000 36.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00022 -0.84103 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58722 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12365 0.27050 0.28343 0.28713 0.33427 Alpha virt. eigenvalues -- 0.38229 0.38745 0.40188 0.51442 0.57173 Alpha virt. eigenvalues -- 0.66834 0.83496 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10734 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38039 1.40612 Alpha virt. eigenvalues -- 1.44638 1.49709 1.60663 1.68695 1.69143 Alpha virt. eigenvalues -- 1.83644 1.97943 2.22964 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 1 1 C 1S 0.00973 -0.00237 0.69832 0.69714 -0.09898 2 2S -0.00172 -0.00357 0.06866 0.06809 0.11094 3 2PX 0.00082 0.00227 -0.00010 -0.00013 -0.07880 4 2PY 0.00000 -0.00041 0.00014 -0.00024 0.00820 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02426 0.01823 -0.05379 -0.04916 0.20019 7 3PX -0.01209 -0.01044 0.00712 0.00562 -0.00659 8 3PY 0.00615 0.00204 -0.00029 0.00080 -0.00510 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00163 -0.00097 -0.00106 -0.00110 0.04544 11 2S -0.00156 -0.00025 0.00991 0.00806 0.00485 12 3 H 1S -0.00019 -0.00053 -0.00088 -0.00103 0.03967 13 2S 0.00203 0.00205 0.00867 0.00928 -0.00655 14 4 C 1S 0.69838 0.69753 -0.01013 0.00203 -0.13812 15 2S 0.07183 0.06750 -0.00358 -0.00295 0.15235 16 2PX 0.00040 0.00046 -0.00215 -0.00185 0.03427 17 2PY 0.00116 -0.00018 0.00044 -0.00074 0.04148 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.07434 -0.04142 0.01957 0.01778 0.28390 20 3PX -0.00493 -0.00738 0.01436 0.00990 0.00393 21 3PY -0.01936 0.00254 -0.00010 0.00069 0.00809 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00118 -0.00143 -0.00042 -0.00078 0.06001 24 2S 0.00399 0.00876 0.00052 0.00183 -0.00157 25 6 C 1S -0.69794 0.69796 0.01013 0.00201 -0.13812 26 2S -0.07178 0.06754 0.00358 -0.00296 0.15235 27 2PX -0.00123 -0.00005 0.00016 -0.00121 0.04922 28 2PY -0.00007 0.00049 0.00218 -0.00159 0.02175 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.07431 -0.04147 -0.01954 0.01781 0.28390 31 3PX 0.01997 0.00043 -0.00379 0.00335 0.00886 32 3PY -0.00051 -0.00780 -0.01384 0.00936 0.00159 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 H 1S 0.00118 -0.00143 0.00042 -0.00078 0.06001 35 2S -0.00398 0.00876 -0.00052 0.00183 -0.00157 36 8 C 1S -0.00973 -0.00237 -0.69713 0.69834 -0.09898 37 2S 0.00172 -0.00357 -0.06854 0.06821 0.11094 38 2PX -0.00022 0.00022 -0.00011 -0.00027 -0.01347 39 2PY -0.00078 0.00229 0.00013 -0.00006 -0.07807 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.02425 0.01825 0.05370 -0.04925 0.20019 42 3PX -0.00264 -0.00086 -0.00164 0.00229 -0.00669 43 3PY 0.01329 -0.01061 -0.00692 0.00520 -0.00496 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 9 H 1S 0.00163 -0.00098 0.00106 -0.00110 0.04544 46 2S 0.00156 -0.00025 -0.00990 0.00807 0.00485 47 10 H 1S 0.00019 -0.00053 0.00088 -0.00104 0.03967 48 2S -0.00203 0.00205 -0.00866 0.00930 -0.00655 6 7 8 9 10 O O O O O Eigenvalues -- -1.00022 -0.84103 -0.72718 -0.67657 -0.61703 1 1 C 1S -0.13306 -0.10748 0.06758 0.01345 0.00252 2 2S 0.14488 0.11186 -0.06569 -0.01001 0.00637 3 2PX -0.07211 0.05522 -0.17146 -0.05577 -0.25237 4 2PY -0.01188 -0.00119 -0.04321 0.18648 -0.08222 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.30596 0.32199 -0.24977 -0.06096 -0.05606 7 3PX -0.00826 0.01811 -0.08737 -0.02386 -0.14290 8 3PY -0.01201 0.00585 -0.02719 0.12010 -0.06230 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.06348 0.09476 -0.12449 0.06863 -0.13738 11 2S 0.00479 0.04037 -0.06982 0.05016 -0.11895 12 3 H 1S 0.07079 0.09316 -0.08726 -0.12267 -0.04172 13 2S 0.00745 0.04085 -0.05112 -0.08918 -0.04099 14 4 C 1S -0.09749 0.08111 -0.08962 -0.00685 -0.00984 15 2S 0.10421 -0.08360 0.09262 0.01109 0.01660 16 2PX 0.11355 0.16712 0.00488 0.03529 0.25620 17 2PY -0.04273 -0.02688 -0.10677 0.21998 -0.03722 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.24573 -0.24855 0.31270 0.01192 0.01493 20 3PX 0.01997 0.06467 -0.00804 0.03431 0.15457 21 3PY 0.00745 -0.00721 -0.05912 0.14089 -0.01874 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05304 -0.08595 0.12610 -0.11943 -0.04830 24 2S 0.01314 -0.03695 0.06709 -0.08527 -0.04375 25 6 C 1S 0.09749 0.08111 0.08962 -0.00685 -0.00984 26 2S -0.10421 -0.08360 -0.09261 0.01109 0.01660 27 2PX 0.01036 0.01942 0.10145 0.22131 0.03361 28 2PY -0.12088 0.16816 -0.03363 -0.02565 0.25670 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -0.24572 -0.24855 -0.31270 0.01192 0.01493 31 3PX -0.01259 0.01059 0.05908 0.14491 0.02386 32 3PY -0.01721 0.06421 -0.00829 -0.00516 0.15387 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 H 1S -0.05304 -0.08596 -0.12610 -0.11943 -0.04831 35 2S -0.01314 -0.03695 -0.06709 -0.08527 -0.04375 36 8 C 1S 0.13305 -0.10748 -0.06758 0.01346 0.00252 37 2S -0.14488 0.11186 0.06569 -0.01001 0.00637 38 2PX 0.03098 0.01382 0.08807 0.16438 -0.14754 39 2PY 0.06619 0.05348 0.15333 -0.10422 -0.22065 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.30595 0.32199 0.24977 -0.06097 -0.05606 42 3PX 0.01380 0.01054 0.04985 0.10914 -0.09869 43 3PY 0.00470 0.01584 0.07673 -0.05552 -0.12067 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 9 H 1S -0.06348 0.09476 0.12449 0.06863 -0.13738 46 2S -0.00479 0.04037 0.06982 0.05016 -0.11895 47 10 H 1S -0.07079 0.09316 0.08726 -0.12268 -0.04172 48 2S -0.00745 0.04085 0.05112 -0.08918 -0.04099 11 12 13 14 15 O O O O O Eigenvalues -- -0.58722 -0.51511 -0.48955 -0.44453 -0.32539 1 1 C 1S -0.00995 -0.01552 0.00348 0.00000 0.00000 2 2S 0.01631 0.02299 -0.00335 0.00000 0.00000 3 2PX -0.15719 -0.15810 0.05932 0.00000 0.00000 4 2PY 0.21632 -0.16545 -0.16775 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.19118 0.26297 6 3S -0.00854 0.00996 -0.00792 0.00000 0.00000 7 3PX -0.08364 -0.09841 0.05754 0.00000 0.00000 8 3PY 0.17246 -0.17756 -0.19149 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.20583 0.31826 10 2 H 1S 0.07403 -0.14933 -0.10577 0.00000 0.00000 11 2S 0.04575 -0.12665 -0.10207 0.00000 0.00000 12 3 H 1S -0.17161 0.06511 0.14017 0.00000 0.00000 13 2S -0.14357 0.04095 0.12148 0.00000 0.00000 14 4 C 1S -0.01884 0.01675 -0.01696 0.00000 0.00000 15 2S 0.02204 -0.01331 0.01785 0.00000 0.00000 16 2PX 0.13550 0.17736 -0.08883 0.00000 0.00000 17 2PY 0.09703 0.10803 0.24522 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.25349 0.20365 19 3S 0.05536 -0.07310 0.04935 0.00000 0.00000 20 3PX 0.10180 0.14807 -0.04342 0.00000 0.00000 21 3PY 0.07918 0.16306 0.22533 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.26072 0.26248 23 5 H 1S -0.08187 -0.15816 -0.12361 0.00000 0.00000 24 2S -0.06581 -0.12226 -0.11601 0.00000 0.00000 25 6 C 1S 0.01884 -0.01675 -0.01696 0.00000 0.00000 26 2S -0.02204 0.01331 0.01785 0.00000 0.00000 27 2PX -0.13012 -0.15206 0.21197 0.00000 0.00000 28 2PY -0.10413 -0.14144 -0.15197 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.25349 -0.20365 30 3S -0.05536 0.07310 0.04935 0.00000 0.00000 31 3PX -0.10381 -0.19708 0.20513 0.00000 0.00000 32 3PY -0.07653 -0.09834 -0.10286 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.26072 -0.26248 34 7 H 1S 0.08186 0.15816 -0.12361 0.00000 0.00000 35 2S 0.06581 0.12226 -0.11601 0.00000 0.00000 36 8 C 1S 0.00995 0.01552 0.00348 0.00000 0.00000 37 2S -0.01631 -0.02299 -0.00335 0.00000 0.00000 38 2PX -0.16562 0.20210 -0.14539 0.00000 0.00000 39 2PY 0.20993 0.10734 0.10256 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.19118 -0.26297 41 3S 0.00854 -0.00996 -0.00792 0.00000 0.00000 42 3PX -0.14334 0.19759 -0.16873 0.00000 0.00000 43 3PY 0.12725 0.04660 0.10728 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.20583 -0.31826 45 9 H 1S -0.07403 0.14933 -0.10577 0.00000 0.00000 46 2S -0.04576 0.12665 -0.10207 0.00000 0.00000 47 10 H 1S 0.17160 -0.06511 0.14017 0.00000 0.00000 48 2S 0.14357 -0.04095 0.12148 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.12365 0.27050 0.28343 0.28713 0.33427 1 1 C 1S 0.00000 0.05470 0.00000 0.08202 -0.04839 2 2S 0.00000 -0.03212 0.00000 -0.03412 0.00626 3 2PX 0.00000 -0.04782 0.00000 -0.08458 0.08721 4 2PY 0.00000 0.05828 0.00000 -0.11452 -0.17003 5 2PZ 0.24213 0.00000 0.17709 0.00000 0.00000 6 3S 0.00000 -0.64974 0.00000 -1.06886 0.80496 7 3PX 0.00000 -0.36868 0.00000 -0.42239 0.29176 8 3PY 0.00000 0.21839 0.00000 -0.43724 -0.64740 9 3PZ 0.54299 0.00000 0.54818 0.00000 0.00000 10 2 H 1S 0.00000 -0.02559 0.00000 0.01948 0.00673 11 2S 0.00000 0.16377 0.00000 1.20055 0.20283 12 3 H 1S 0.00000 0.04557 0.00000 0.01328 -0.02574 13 2S 0.00000 0.82935 0.00000 0.28309 -1.27815 14 4 C 1S 0.00000 0.05099 0.00000 -0.03359 -0.00969 15 2S 0.00000 -0.01816 0.00000 0.01590 -0.00926 16 2PX 0.00000 0.06664 0.00000 -0.02280 -0.02689 17 2PY 0.00000 0.11411 0.00000 -0.04781 -0.13643 18 2PZ -0.18686 0.00000 -0.28232 0.00000 0.00000 19 3S 0.00000 -0.79390 0.00000 0.31392 0.33382 20 3PX 0.00000 0.19216 0.00000 -0.04407 -0.23491 21 3PY 0.00000 0.42929 0.00000 -0.13875 -0.35456 22 3PZ -0.39792 0.00000 -0.76793 0.00000 0.00000 23 5 H 1S 0.00000 0.03814 0.00000 -0.02907 -0.01198 24 2S 0.00000 0.99037 0.00000 -0.47999 -0.69634 25 6 C 1S 0.00000 0.05099 0.00000 -0.03359 0.00969 26 2S 0.00000 -0.01816 0.00000 0.01590 0.00926 27 2PX 0.00000 0.12789 0.00000 -0.05220 0.13861 28 2PY 0.00000 0.03322 0.00000 -0.00899 -0.01109 29 2PZ -0.18686 0.00000 0.28232 0.00000 0.00000 30 3S 0.00000 -0.79390 0.00000 0.31392 -0.33382 31 3PX 0.00000 0.46530 0.00000 -0.14550 0.40495 32 3PY 0.00000 0.06862 0.00000 -0.00482 0.13003 33 3PZ -0.39792 0.00000 0.76794 0.00000 0.00000 34 7 H 1S 0.00000 0.03814 0.00000 -0.02907 0.01198 35 2S 0.00000 0.99036 0.00000 -0.47999 0.69634 36 8 C 1S 0.00000 0.05470 0.00000 0.08202 0.04839 37 2S 0.00000 -0.03212 0.00000 -0.03412 -0.00626 38 2PX 0.00000 0.04313 0.00000 -0.13316 0.14003 39 2PY 0.00000 -0.06182 0.00000 -0.05038 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0.12268 11 2S 0.51040 -1.30710 -0.74498 -0.09767 -0.79272 12 3 H 1S 0.00213 0.05047 -0.01521 -0.05906 -0.04548 13 2S 0.74254 0.04873 1.28518 -0.30771 0.74260 14 4 C 1S -0.09130 -0.07647 -0.03927 -0.07010 0.11280 15 2S 0.04994 0.02671 -0.00547 0.00644 -0.00727 16 2PX -0.05044 -0.12233 -0.02076 0.12691 -0.03152 17 2PY -0.07519 0.06149 -0.13333 0.05519 -0.19961 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 1.11284 1.08315 0.89631 2.04094 -2.46162 20 3PX -0.34217 -0.79210 -0.02207 1.48798 -0.39344 21 3PY -0.67240 0.13120 -0.69547 0.02937 -2.09416 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.02135 0.03747 0.03864 0.05604 0.01514 24 2S -1.33138 -0.57145 -0.93165 0.25798 -0.95840 25 6 C 1S 0.09130 0.07647 -0.03927 -0.07010 -0.11280 26 2S -0.04994 -0.02671 -0.00547 0.00644 0.00727 27 2PX 0.08605 -0.02604 -0.13396 0.08752 0.20068 28 2PY 0.02817 0.13442 0.01615 0.10720 -0.02375 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -1.11285 -1.08315 0.89630 2.04092 2.46165 31 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0.00063 -0.00023 0.00000 -0.00006 42 3PX -0.00034 0.00104 -0.00233 0.00000 -0.00025 43 3PY 0.00073 0.00073 0.00192 0.00000 0.00011 44 3PZ 0.00000 0.00000 0.00000 -0.00451 0.00000 45 9 H 1S -0.00006 0.00008 -0.00022 0.00000 0.00000 46 2S 0.00017 0.00034 0.00028 0.00000 0.00025 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S 0.00001 -0.00004 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2S 0.10387 12 3 H 1S -0.00458 0.18601 13 2S -0.01242 0.08461 0.10246 14 4 C 1S 0.00014 0.00000 0.00028 2.03728 15 2S -0.00140 -0.00003 -0.00176 0.01907 0.12150 16 2PX -0.00420 -0.00015 -0.00441 0.00000 0.00000 17 2PY -0.00088 -0.00002 -0.00043 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01043 -0.00347 -0.01496 -0.07056 0.17328 20 3PX -0.01563 -0.00464 -0.01383 0.00000 0.00000 21 3PY -0.00893 -0.00238 -0.00453 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00015 0.00000 -0.00042 -0.00129 0.01193 24 2S 0.00186 -0.00054 -0.00155 0.00016 0.00631 25 6 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00006 26 2S -0.00006 0.00000 0.00001 -0.00006 0.00140 27 2PX -0.00026 0.00000 0.00005 -0.00021 0.00330 28 2PY -0.00002 0.00000 0.00003 -0.00032 0.00501 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -0.00088 0.00002 0.00060 0.00139 0.00514 31 3PX -0.00002 0.00006 0.00116 0.00045 0.00653 32 3PY -0.00012 0.00003 0.00049 -0.00029 0.00567 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 35 2S 0.00006 0.00000 -0.00004 0.00021 -0.00110 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00002 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00003 0.00000 0.00000 0.00000 -0.00001 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00017 0.00000 0.00001 0.00001 -0.00036 42 3PX -0.00004 0.00000 0.00001 0.00001 -0.00018 43 3PY 0.00066 0.00000 -0.00006 0.00011 -0.00116 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 9 H 1S 0.00025 0.00000 0.00000 0.00000 0.00000 46 2S 0.00202 0.00000 -0.00003 0.00001 -0.00006 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S -0.00003 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2PX 0.33325 17 2PY 0.00000 0.29333 18 2PZ 0.00000 0.00000 0.21145 19 3S 0.00000 0.00000 0.00000 0.63938 20 3PX 0.10351 0.00000 0.00000 0.00000 0.12858 21 3PY 0.00000 0.12562 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12646 0.00000 0.00000 23 5 H 1S 0.01445 0.04866 0.00000 0.06194 0.02061 24 2S 0.00865 0.02992 0.00000 0.04087 0.01782 25 6 C 1S -0.00018 -0.00035 0.00000 0.00139 -0.00033 26 2S 0.00276 0.00555 0.00000 0.00514 0.00236 27 2PX 0.00383 0.01366 0.00000 0.01407 -0.00100 28 2PY 0.01220 0.01611 0.00000 0.02291 0.00829 29 2PZ 0.00000 0.00000 0.00173 0.00000 0.00000 30 3S 0.01289 0.02409 0.00000 -0.02353 0.00817 31 3PX -0.00176 0.01618 0.00000 0.02406 -0.01654 32 3PY 0.01074 0.00873 0.00000 0.02015 0.00655 33 3PZ 0.00000 0.00000 0.00390 0.00000 0.00000 34 7 H 1S -0.00010 -0.00003 0.00000 -0.00274 -0.00497 35 2S -0.00244 -0.00111 0.00000 -0.01162 -0.01164 36 8 C 1S 0.00000 0.00000 0.00000 0.00005 0.00001 37 2S 0.00000 -0.00001 0.00000 -0.00054 0.00001 38 2PX 0.00000 0.00000 0.00000 -0.00005 0.00006 39 2PY -0.00001 -0.00008 0.00000 -0.00212 -0.00007 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S -0.00015 -0.00176 0.00000 -0.00444 -0.00027 42 3PX 0.00027 -0.00057 0.00000 -0.00159 0.00200 43 3PY -0.00061 -0.00483 0.00000 -0.01178 -0.00099 44 3PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 -0.00014 0.00005 46 2S 0.00002 -0.00030 0.00000 -0.00088 0.00022 47 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001 48 2S 0.00001 0.00006 0.00000 0.00060 0.00014 21 22 23 24 25 21 3PY 0.21576 22 3PZ 0.00000 0.27374 23 5 H 1S 0.07313 0.00000 0.18660 24 2S 0.06855 0.00000 0.08213 0.09611 25 6 C 1S 0.00050 0.00000 0.00000 0.00021 2.03728 26 2S 0.00984 0.00000 -0.00002 -0.00110 0.01907 27 2PX 0.01374 0.00000 -0.00001 -0.00030 0.00000 28 2PY 0.01286 0.00000 -0.00012 -0.00324 0.00000 29 2PZ 0.00000 0.00390 0.00000 0.00000 0.00000 30 3S 0.03605 0.00000 -0.00274 -0.01162 -0.07056 31 3PX 0.01498 0.00000 0.00011 -0.00036 0.00000 32 3PY -0.00129 0.00000 -0.00548 -0.01380 0.00000 33 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 34 7 H 1S -0.00040 0.00000 0.00000 -0.00026 -0.00129 35 2S -0.00251 0.00000 -0.00026 0.00004 0.00016 36 8 C 1S 0.00024 0.00000 0.00000 0.00000 0.00000 37 2S -0.00195 0.00000 0.00000 0.00001 -0.00028 38 2PX 0.00035 0.00000 0.00000 0.00000 -0.00012 39 2PY -0.00665 0.00000 0.00000 0.00007 -0.00163 40 2PZ 0.00000 -0.00060 0.00000 0.00000 0.00000 41 3S -0.01263 0.00000 0.00002 0.00040 0.00250 42 3PX -0.00057 0.00000 0.00000 0.00000 -0.00039 43 3PY -0.02238 0.00000 0.00009 0.00133 0.00138 44 3PZ 0.00000 -0.00670 0.00000 0.00000 0.00000 45 9 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 46 2S -0.00035 0.00000 0.00000 0.00006 0.00014 47 10 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 48 2S 0.00151 0.00000 0.00000 -0.00004 0.00028 26 27 28 29 30 26 2S 0.12150 27 2PX 0.00000 0.29659 28 2PY 0.00000 0.00000 0.32999 29 2PZ 0.00000 0.00000 0.00000 0.21145 30 3S 0.17328 0.00000 0.00000 0.00000 0.63938 31 3PX 0.00000 0.13362 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.09551 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.12646 0.00000 34 7 H 1S 0.01193 0.05998 0.00312 0.00000 0.06194 35 2S 0.00631 0.03675 0.00182 0.00000 0.04087 36 8 C 1S -0.00026 -0.00015 -0.00160 0.00000 0.00149 37 2S 0.00385 0.00173 0.01667 0.00000 0.01218 38 2PX 0.00127 0.00002 0.00683 0.00000 0.00317 39 2PY 0.01660 0.00739 0.05734 0.00000 0.04333 40 2PZ 0.00000 0.00000 0.00000 0.01454 0.00000 41 3S 0.00802 0.00265 0.03202 0.00000 -0.03671 42 3PX 0.00156 -0.00714 0.00359 0.00000 0.00325 43 3PY 0.01393 0.00195 0.02125 0.00000 0.03417 44 3PZ 0.00000 0.00000 0.00000 0.04639 0.00000 45 9 H 1S -0.00002 -0.00006 -0.00011 0.00000 -0.00272 46 2S -0.00140 -0.00213 -0.00295 0.00000 -0.01043 47 10 H 1S -0.00003 0.00000 -0.00017 0.00000 -0.00347 48 2S -0.00176 0.00006 -0.00490 0.00000 -0.01496 31 32 33 34 35 31 3PX 0.23506 32 3PY 0.00000 0.10928 33 3PZ 0.00000 0.00000 0.27374 34 7 H 1S 0.08953 0.00421 0.00000 0.18660 35 2S 0.08308 0.00329 0.00000 0.08213 0.09611 36 8 C 1S -0.00028 0.00116 0.00000 0.00000 0.00022 37 2S 0.00358 0.01542 0.00000 -0.00004 -0.00157 38 2PX -0.00918 0.00338 0.00000 -0.00008 -0.00195 39 2PY 0.00713 0.02234 0.00000 -0.00012 -0.00259 40 2PZ 0.00000 0.00000 0.04714 0.00000 0.00000 41 3S 0.00410 0.01808 0.00000 -0.00246 -0.00801 42 3PX -0.04176 0.00241 0.00000 -0.00541 -0.01381 43 3PY 0.00228 0.00580 0.00000 -0.00131 -0.00328 44 3PZ 0.00000 0.00000 0.14920 0.00000 0.00000 45 9 H 1S -0.00555 -0.00308 0.00000 0.00000 0.00013 46 2S -0.01619 -0.00837 0.00000 0.00015 0.00186 47 10 H 1S -0.00067 -0.00635 0.00000 0.00000 -0.00054 48 2S -0.00102 -0.01735 0.00000 -0.00042 -0.00155 36 37 38 39 40 36 8 C 1S 2.03583 37 2S 0.01839 0.12088 38 2PX 0.00000 0.00000 0.29459 39 2PY 0.00000 0.00000 0.00000 0.32503 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.21141 41 3S -0.06661 0.17083 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.13305 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.09353 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.13017 45 9 H 1S -0.00130 0.01204 0.05801 0.00504 0.00000 46 2S 0.00064 0.00694 0.03632 0.00356 0.00000 47 10 H 1S -0.00130 0.01224 0.02882 0.03421 0.00000 48 2S 0.00071 0.00681 0.01703 0.02313 0.00000 41 42 43 44 45 41 3S 0.62614 42 3PX 0.00000 0.22512 43 3PY 0.00000 0.00000 0.10813 44 3PZ 0.00000 0.00000 0.00000 0.28731 45 9 H 1S 0.06390 0.08254 0.00272 0.00000 0.18625 46 2S 0.04694 0.07870 0.00225 0.00000 0.08514 47 10 H 1S 0.06386 0.04539 0.03975 0.00000 -0.00017 48 2S 0.04668 0.04122 0.03799 0.00000 -0.00425 46 47 48 46 2S 0.10387 47 10 H 1S -0.00458 0.18601 48 2S -0.01242 0.08461 0.10246 Gross orbital populations: 1 1 1 C 1S 1.98722 2 2S 0.39723 3 2PX 0.63029 4 2PY 0.56658 5 2PZ 0.40240 6 3S 0.95269 7 3PX 0.31013 8 3PY 0.56003 9 3PZ 0.60122 10 2 H 1S 0.47840 11 2S 0.30988 12 3 H 1S 0.47771 13 2S 0.30459 14 4 C 1S 1.98785 15 2S 0.39796 16 2PX 0.63632 17 2PY 0.56621 18 2PZ 0.40409 19 3S 0.90320 20 3PX 0.30629 21 3PY 0.45652 22 3PZ 0.59229 23 5 H 1S 0.48008 24 2S 0.29082 25 6 C 1S 1.98785 26 2S 0.39796 27 2PX 0.57270 28 2PY 0.62983 29 2PZ 0.40409 30 3S 0.90320 31 3PX 0.49293 32 3PY 0.26988 33 3PZ 0.59229 34 7 H 1S 0.48008 35 2S 0.29082 36 8 C 1S 1.98722 37 2S 0.39723 38 2PX 0.57130 39 2PY 0.62558 40 2PZ 0.40240 41 3S 0.95269 42 3PX 0.54565 43 3PY 0.32451 44 3PZ 0.60122 45 9 H 1S 0.47840 46 2S 0.30988 47 10 H 1S 0.47771 48 2S 0.30459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193134 0.398309 0.396542 0.541573 -0.040414 -0.080334 2 H 0.398309 0.460392 -0.021424 -0.052874 0.002146 -0.001508 3 H 0.396542 -0.021424 0.457689 -0.050331 -0.002513 0.002446 4 C 0.541573 -0.052874 -0.050331 5.209040 0.401720 0.319462 5 H -0.040414 0.002146 -0.002513 0.401720 0.446980 -0.038471 6 C -0.080334 -0.001508 0.002446 0.319462 -0.038471 5.209040 7 H 0.001917 0.000058 -0.000040 -0.038471 -0.000475 0.401720 8 C -0.003584 0.000689 -0.000039 -0.080335 0.001917 0.541573 9 H 0.000689 0.002524 -0.000031 -0.001508 0.000058 -0.052874 10 H -0.000039 -0.000031 0.000000 0.002446 -0.000040 -0.050331 7 8 9 10 1 C 0.001917 -0.003584 0.000689 -0.000039 2 H 0.000058 0.000689 0.002524 -0.000031 3 H -0.000040 -0.000039 -0.000031 0.000000 4 C -0.038471 -0.080335 -0.001508 0.002446 5 H -0.000475 0.001917 0.000058 -0.000040 6 C 0.401720 0.541573 -0.052874 -0.050331 7 H 0.446979 -0.040413 0.002146 -0.002513 8 C -0.040413 5.193133 0.398310 0.396542 9 H 0.002146 0.398310 0.460392 -0.021425 10 H -0.002513 0.396542 -0.021425 0.457689 Mulliken charges: 1 1 C -0.407793 2 H 0.211720 3 H 0.217703 4 C -0.250721 5 H 0.229092 6 C -0.250722 7 H 0.229092 8 C -0.407792 9 H 0.211720 10 H 0.217703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021629 4 C -0.021630 6 C -0.021630 8 C 0.021630 APT charges: 1 1 C -0.150993 2 H 0.048370 3 H 0.040049 4 C 0.039191 5 H 0.023383 6 C 0.039190 7 H 0.023384 8 C -0.150992 9 H 0.048370 10 H 0.040049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062574 4 C 0.062573 6 C 0.062574 8 C -0.062573 Electronic spatial extent (au): = 304.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0272 Y= -0.0206 Z= 0.0000 Tot= 0.0342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6646 YY= -22.7669 ZZ= -29.2812 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2396 YY= 2.1374 ZZ= -4.3770 XY= 0.1815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1110 YYY= 0.2770 ZZZ= 0.0000 XYY= -0.1065 XXY= -0.2736 XXZ= 0.0000 XZZ= -0.0215 YZZ= -0.0162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.6994 YYYY= -200.9501 ZZZZ= -30.8453 XXXY= 41.7604 XXXZ= 0.0000 YYYX= 38.5985 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.9950 XXZZ= -36.4749 YYZZ= -46.4514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.7169 N-N= 1.054965497174D+02 E-N=-5.688321820561D+02 KE= 1.537329077521D+02 Symmetry A' KE= 1.497813593723D+02 Symmetry A" KE= 3.951548379796D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.177816 15.874688 2 O -11.177296 15.871373 3 O -11.165689 15.869680 4 O -11.165608 15.869471 5 O -1.090611 1.510820 6 O -1.000224 1.583496 7 O -0.841027 1.327999 8 O -0.727176 1.258615 9 O -0.676571 0.938982 10 O -0.617032 1.263432 11 O -0.587223 1.132730 12 O -0.515114 1.199185 13 O -0.489550 1.190208 14 O -0.444527 0.921066 15 O -0.325391 1.054708 16 V 0.123654 1.083405 17 V 0.270499 0.877944 18 V 0.283433 1.294290 19 V 0.287133 0.947399 20 V 0.334268 0.964556 21 V 0.382290 1.242597 22 V 0.387449 1.234433 23 V 0.401884 0.997006 24 V 0.514415 1.382009 25 V 0.571734 1.712967 26 V 0.668345 1.394669 27 V 0.834958 1.897151 28 V 0.909541 1.904594 29 V 0.964210 2.548780 30 V 0.970867 2.626763 31 V 1.038030 2.637643 32 V 1.088265 2.823076 33 V 1.107345 2.570786 34 V 1.126625 2.722865 35 V 1.132136 2.796247 36 V 1.140967 2.579919 37 V 1.313791 3.331339 38 V 1.323151 3.225496 39 V 1.380388 3.153459 40 V 1.406122 3.338427 41 V 1.446375 3.181076 42 V 1.497091 2.672310 43 V 1.606630 3.141826 44 V 1.686951 2.713263 45 V 1.691426 2.851269 46 V 1.836440 3.038838 47 V 1.979431 3.422576 48 V 2.229641 3.306942 Total kinetic energy from orbitals= 1.537329077521D+02 Exact polarizability: 48.316 -5.991 51.689 0.000 0.000 10.654 Approx polarizability: 41.326 -0.798 41.776 0.000 0.000 9.728 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -152.6467 -15.7470 -7.5673 -2.5579 0.0008 0.0009 Low frequencies --- 0.0009 335.2178 572.6798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4258017 0.5674587 5.3312876 Diagonal vibrational hyperpolarizability: 1.2835509 0.3817929 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -152.6444 335.2178 572.6798 Red. masses -- 1.4459 2.5918 1.1774 Frc consts -- 0.0198 0.1716 0.2275 IR Inten -- 0.0000 0.0017 21.3900 Raman Activ -- 0.0772 10.4593 2.3256 Depolar (P) -- 0.7500 0.4364 0.7500 Depolar (U) -- 0.8571 0.6076 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.49 -0.31 0.37 0.00 0.00 0.00 -0.33 3 1 0.00 0.00 -0.15 0.15 0.39 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.12 -0.08 -0.05 0.00 0.00 0.00 -0.08 5 1 0.00 0.00 -0.47 0.05 -0.12 0.00 0.00 0.00 0.31 6 6 0.00 0.00 0.12 -0.07 -0.06 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 -0.10 0.08 0.00 0.00 0.00 0.31 8 6 0.00 0.00 -0.08 0.20 -0.15 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.49 0.28 -0.40 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 0.15 0.41 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 634.5114 841.3792 916.5467 Red. masses -- 2.1246 1.6617 2.7073 Frc consts -- 0.5040 0.6931 1.3400 IR Inten -- 5.1431 0.0000 0.0201 Raman Activ -- 0.4525 30.3510 4.0755 Depolar (P) -- 0.7500 0.7500 0.5062 Depolar (U) -- 0.8571 0.8571 0.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.00 0.00 -0.01 0.13 -0.08 0.00 2 1 0.46 -0.26 0.00 0.00 0.00 0.29 -0.21 0.14 0.00 3 1 -0.26 -0.25 0.00 0.00 0.00 -0.62 0.53 0.16 0.00 4 6 0.06 0.20 0.00 0.00 0.00 0.17 0.07 -0.22 0.00 5 1 0.15 0.15 0.00 0.00 0.00 -0.04 0.07 -0.23 0.00 6 6 -0.21 -0.01 0.00 0.00 0.00 -0.17 -0.20 0.12 0.00 7 1 -0.18 -0.10 0.00 0.00 0.00 0.04 -0.20 0.13 0.00 8 6 0.00 -0.09 0.00 0.00 0.00 0.01 -0.05 0.15 0.00 9 1 0.13 -0.51 0.00 0.00 0.00 -0.29 0.07 -0.24 0.00 10 1 0.31 0.18 0.00 0.00 0.00 0.62 0.29 0.47 0.00 7 8 9 A" A" A" Frequencies -- 1103.7340 1112.9138 1166.0136 Red. masses -- 1.2462 1.2677 1.1661 Frc consts -- 0.8945 0.9251 0.9341 IR Inten -- 0.0000 154.8020 10.7432 Raman Activ -- 4.3811 0.7200 0.4850 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.04 2 1 0.00 0.00 -0.57 0.00 0.00 0.57 0.00 0.00 -0.18 3 1 0.00 0.00 -0.31 0.00 0.00 0.36 0.00 0.00 0.38 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.07 5 1 0.00 0.00 -0.26 0.00 0.00 0.17 0.00 0.00 -0.56 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 7 1 0.00 0.00 0.26 0.00 0.00 0.17 0.00 0.00 -0.56 8 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.04 9 1 0.00 0.00 0.57 0.00 0.00 0.57 0.00 0.00 -0.18 10 1 0.00 0.00 0.31 0.00 0.00 0.36 0.00 0.00 0.38 10 11 12 A" A' A' Frequencies -- 1172.7558 1180.3331 1248.1522 Red. masses -- 1.3029 1.3190 1.5626 Frc consts -- 1.0558 1.0827 1.4343 IR Inten -- 0.0000 0.0340 16.0657 Raman Activ -- 15.5996 2.2124 7.3479 Depolar (P) -- 0.7500 0.4701 0.7500 Depolar (U) -- 0.8571 0.6396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.07 0.00 0.06 -0.10 0.00 2 1 0.00 0.00 0.07 0.39 -0.16 0.00 -0.30 0.14 0.00 3 1 0.00 0.00 -0.35 -0.31 -0.15 0.00 0.48 0.16 0.00 4 6 0.00 0.00 -0.10 -0.01 -0.09 0.00 0.00 0.10 0.00 5 1 0.00 0.00 0.60 0.34 -0.28 0.00 -0.23 0.23 0.00 6 6 0.00 0.00 0.10 -0.09 0.02 0.00 -0.10 0.03 0.00 7 1 0.00 0.00 -0.60 -0.18 0.40 0.00 -0.16 0.28 0.00 8 6 0.00 0.00 -0.06 0.08 0.01 0.00 0.08 -0.09 0.00 9 1 0.00 0.00 -0.07 -0.05 0.42 0.00 -0.06 0.33 0.00 10 1 0.00 0.00 0.35 -0.23 -0.26 0.00 -0.28 -0.42 0.00 13 14 15 A' A' A' Frequencies -- 1460.5984 1511.9104 1608.9928 Red. masses -- 1.3218 1.2497 1.1550 Frc consts -- 1.6615 1.6831 1.7618 IR Inten -- 0.4281 0.0753 3.9636 Raman Activ -- 23.8708 23.1339 10.3845 Depolar (P) -- 0.7500 0.1436 0.7500 Depolar (U) -- 0.8571 0.2511 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.05 -0.05 0.00 -0.03 -0.01 0.00 2 1 0.34 -0.10 0.00 -0.31 0.10 0.00 0.35 -0.23 0.00 3 1 0.05 0.03 0.00 -0.02 -0.02 0.00 0.41 0.25 0.00 4 6 -0.05 -0.06 0.00 0.04 0.06 0.00 -0.08 0.01 0.00 5 1 -0.56 0.21 0.00 0.58 -0.22 0.00 0.25 -0.17 0.00 6 6 0.07 0.03 0.00 0.07 0.02 0.00 0.01 0.07 0.00 7 1 -0.05 0.59 0.00 -0.06 0.62 0.00 0.10 -0.29 0.00 8 6 -0.07 -0.06 0.00 -0.07 -0.04 0.00 0.02 0.03 0.00 9 1 0.01 -0.36 0.00 0.01 -0.32 0.00 0.13 -0.40 0.00 10 1 -0.04 -0.04 0.00 -0.03 -0.02 0.00 -0.35 -0.32 0.00 16 17 18 A' A' A' Frequencies -- 1623.4422 1826.7701 1859.6525 Red. masses -- 1.2990 3.8102 3.3913 Frc consts -- 2.0171 7.4914 6.9100 IR Inten -- 12.2841 1.7511 0.3173 Raman Activ -- 44.5861 132.3330 3.2622 Depolar (P) -- 0.2632 0.2673 0.7500 Depolar (U) -- 0.4167 0.4218 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.24 0.01 0.00 0.22 0.00 0.00 2 1 -0.34 0.22 0.00 0.30 -0.36 0.00 -0.18 0.28 0.00 3 1 -0.46 -0.25 0.00 0.19 0.31 0.00 -0.17 -0.28 0.00 4 6 0.10 -0.06 0.00 0.25 -0.07 0.00 -0.25 0.00 0.00 5 1 -0.18 0.10 0.00 -0.08 0.14 0.00 0.27 -0.31 0.00 6 6 -0.03 0.11 0.00 0.00 0.26 0.00 0.06 0.24 0.00 7 1 0.04 -0.20 0.00 0.11 -0.12 0.00 0.23 -0.35 0.00 8 6 0.02 0.00 0.00 -0.05 -0.24 0.00 -0.06 -0.21 0.00 9 1 0.12 -0.39 0.00 -0.26 0.38 0.00 -0.22 0.25 0.00 10 1 -0.37 -0.38 0.00 0.35 0.10 0.00 0.31 0.09 0.00 19 20 21 A' A' A' Frequencies -- 3313.8642 3323.4050 3324.7471 Red. masses -- 1.0748 1.0620 1.0776 Frc consts -- 6.9539 6.9107 7.0181 IR Inten -- 4.0952 21.4280 12.0270 Raman Activ -- 25.5448 62.7832 18.4227 Depolar (P) -- 0.7500 0.3227 0.7500 Depolar (U) -- 0.8571 0.4879 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.01 0.00 0.04 0.01 0.00 2 1 0.11 0.18 0.00 0.21 0.34 0.00 -0.26 -0.43 0.00 3 1 0.16 -0.26 0.00 0.24 -0.41 0.00 -0.18 0.31 0.00 4 6 -0.02 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.03 0.00 5 1 0.29 0.53 0.00 0.16 0.30 0.00 0.17 0.30 0.00 6 6 0.05 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 7 1 -0.58 -0.13 0.00 0.33 0.07 0.00 -0.34 -0.08 0.00 8 6 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.02 -0.04 0.00 9 1 -0.21 -0.06 0.00 0.39 0.11 0.00 0.48 0.14 0.00 10 1 0.21 -0.22 0.00 -0.33 0.34 0.00 -0.25 0.26 0.00 22 23 24 A' A' A' Frequencies -- 3340.7137 3395.2751 3401.7334 Red. masses -- 1.0909 1.1142 1.1142 Frc consts -- 7.1729 7.5675 7.5966 IR Inten -- 5.7416 20.6860 11.6469 Raman Activ -- 198.4018 0.0925 118.6951 Depolar (P) -- 0.1656 0.7500 0.5537 Depolar (U) -- 0.2841 0.8571 0.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 1 -0.17 -0.28 0.00 0.24 0.38 0.00 -0.26 -0.40 0.00 3 1 -0.08 0.14 0.00 -0.28 0.45 0.00 0.27 -0.42 0.00 4 6 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 0.28 0.53 0.00 0.05 0.09 0.00 -0.06 -0.11 0.00 6 6 -0.05 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.59 0.13 0.00 -0.11 -0.03 0.00 -0.13 -0.03 0.00 8 6 0.02 0.02 0.00 0.06 -0.02 0.00 0.07 -0.02 0.00 9 1 -0.32 -0.09 0.00 -0.43 -0.13 0.00 -0.46 -0.14 0.00 10 1 0.11 -0.12 0.00 -0.35 0.39 0.00 -0.33 0.37 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 82.56110 314.86928 397.43038 X -0.60373 0.79719 0.00000 Y 0.79719 0.60373 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.04909 0.27508 0.21793 Rotational constants (GHZ): 21.85946 5.73172 4.54102 1 imaginary frequencies ignored. Zero-point vibrational energy 240900.0 (Joules/Mol) 57.57649 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 482.30 823.96 912.92 1210.56 1318.70 (Kelvin) 1588.03 1601.23 1677.63 1687.33 1698.23 1795.81 2101.47 2175.30 2314.98 2335.77 2628.31 2675.62 4767.91 4781.63 4783.56 4806.54 4885.04 4894.33 Zero-point correction= 0.091754 (Hartree/Particle) Thermal correction to Energy= 0.095537 Thermal correction to Enthalpy= 0.096481 Thermal correction to Gibbs Free Energy= 0.065832 Sum of electronic and zero-point Energies= -153.962189 Sum of electronic and thermal Energies= -153.958406 Sum of electronic and thermal Enthalpies= -153.957462 Sum of electronic and thermal Free Energies= -153.988111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.950 12.371 64.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.850 Vibrational 58.173 6.409 2.773 Vibration 1 0.716 1.605 1.235 Vibration 2 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.524255D-30 -30.280457 -69.723329 Total V=0 0.838213D+12 11.923354 27.454538 Vib (Bot) 0.922574D-42 -42.034999 -96.789162 Vib (Bot) 1 0.555589D+00 -0.255246 -0.587726 Vib (Bot) 2 0.268034D+00 -0.571810 -1.316641 Vib (V=0) 0.147507D+01 0.168813 0.388705 Vib (V=0) 1 0.124745D+01 0.096023 0.221100 Vib (V=0) 2 0.106731D+01 0.028291 0.065143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.363856D+05 4.560930 10.501929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024609 0.000000000 -0.000204899 2 1 -0.000046485 0.000000000 0.000007448 3 1 -0.000010009 0.000000000 0.000010864 4 6 0.000052260 0.000000000 0.000174135 5 1 0.000047266 0.000000000 0.000012466 6 6 -0.000055670 0.000000000 0.000174830 7 1 -0.000046210 0.000000000 0.000013344 8 6 0.000028308 0.000000000 -0.000206238 9 1 0.000046053 0.000000000 0.000006896 10 1 0.000009096 0.000000000 0.000011156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206238 RMS 0.000073520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200721 RMS 0.000056279 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00326 0.03001 0.03132 0.03502 0.03634 Eigenvalues --- 0.05210 0.05229 0.12591 0.12938 0.13680 Eigenvalues --- 0.13804 0.16332 0.16574 0.20895 0.22700 Eigenvalues --- 0.37504 0.39232 0.39350 0.39776 0.40025 Eigenvalues --- 0.40174 0.40748 0.72047 0.72874 Eigenvalue 1 is -3.26D-03 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D1 1 -0.52124 -0.49454 -0.49453 -0.46783 -0.07340 D11 D3 D12 D9 D2 1 -0.07340 -0.04766 -0.04766 -0.04578 -0.04578 Angle between quadratic step and forces= 37.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039235 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.27D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00002 0.00000 -0.00008 -0.00008 2.02798 R2 2.02713 0.00001 0.00000 0.00005 0.00005 2.02717 R3 2.49431 0.00020 0.00000 0.00026 0.00026 2.49457 R4 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R5 2.79395 -0.00002 0.00000 -0.00006 -0.00006 2.79389 R6 2.03146 -0.00001 0.00000 -0.00003 -0.00003 2.03143 R7 2.49431 0.00020 0.00000 0.00027 0.00027 2.49457 R8 2.02805 -0.00002 0.00000 -0.00007 -0.00007 2.02798 R9 2.02713 0.00001 0.00000 0.00004 0.00004 2.02717 A1 2.02675 -0.00002 0.00000 -0.00008 -0.00008 2.02667 A2 2.14055 0.00006 0.00000 0.00035 0.00035 2.14090 A3 2.11589 -0.00004 0.00000 -0.00027 -0.00027 2.11562 A4 2.07002 0.00004 0.00000 0.00020 0.00020 2.07022 A5 2.21051 0.00002 0.00000 0.00010 0.00010 2.21061 A6 2.00266 -0.00006 0.00000 -0.00030 -0.00030 2.00236 A7 2.00266 -0.00006 0.00000 -0.00030 -0.00030 2.00236 A8 2.21051 0.00003 0.00000 0.00010 0.00010 2.21061 A9 2.07002 0.00004 0.00000 0.00020 0.00020 2.07022 A10 2.14055 0.00006 0.00000 0.00035 0.00035 2.14090 A11 2.11589 -0.00004 0.00000 -0.00027 -0.00027 2.11562 A12 2.02675 -0.00002 0.00000 -0.00008 -0.00008 2.02667 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.178898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3199 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.075 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.075 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3199 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0732 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1241 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6444 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.2315 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6033 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.6528 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7439 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.7437 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 126.6527 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6036 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.6444 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 121.2317 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.124 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C4H6|MKN112|09-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-3.0112609565,0.76994937,-1.1827172381|H,-2.63 01909677,0.76994937,-2.1859820094|H,-4.0793394781,0.76994937,-1.083148 5559|C,-2.2250734182,0.76994937,-0.1224672102|H,-2.6766554123,0.769949 37,0.8530857797|C,-0.7465806918,0.76994937,-0.1200034272|H,-0.29825644 06,0.76994937,0.8570488213|C,0.0431322609,0.76994937,-1.1776276577|H,- 0.3345941015,0.76994937,-2.182154978|H,1.1108747657,0.76994937,-1.0745 056546||Version=EM64W-G09RevD.01|State=1-A'|HF=-154.0539432|RMSD=1.387 e-009|RMSF=7.352e-005|ZeroPoint=0.091754|Thermal=0.095537|Dipole=-0.00 00215,0.,0.0134426|DipoleDeriv=-0.1094167,0.,-0.0421612,0.,-0.3506872, 0.,-0.0583626,0.,0.0071254,0.0318938,0.,0.0780449,0.,0.177228,0.,0.039 1848,0.,-0.0640121,-0.1095734,0.,0.0007421,0.,0.1654052,0.,0.0089789,0 .,0.0643154,0.1861225,0.,-0.1112535,0.,-0.1519209,0.,-0.3028776,0.,0.0 833704,0.001401,0.,0.0541172,0.,0.1599742,0.,0.0768726,0.,-0.0912272,0 .1847405,0.,0.1115911,0.,-0.1519202,0.,0.3032154,0.,0.0847507,0.001837 6,0.,-0.0538059,0.,0.1599746,0.,-0.0765624,0.,-0.0916615,-0.1097476,0. ,0.041771,0.,-0.3506863,0.,0.0579723,0.,0.0074584,0.0322827,0.,-0.0777 244,0.,0.1772277,0.,-0.0388641,0.,-0.0644011,-0.1095404,0.,-0.0013211, 0.,0.1654049,0.,-0.0095573,0.,0.0642817|Polar=56.2260657,0.,10.6538623 ,0.0207394,0.,43.7787407|PolarDeriv=-7.3185103,0.,0.1482678,-3.3838918 ,0.,-3.0294282,0.,-8.8577835,0.,0.,-5.216963,0.,-12.3993006,0.,-0.0545 609,-6.3876166,0.,-0.3988136,-1.0688512,0.,0.2740569,-1.4666089,0.,1.0 35233,0.,1.3878781,0.,0.,-1.2685796,0.,-0.668404,0.,-0.2494901,-0.2667 774,0.,-6.5004432,-11.2654156,0.,-0.3454592,-0.4117805,0.,-0.2732619,0 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001334,-0.00002831,0.,0.00020624,-0.00004605,0.,-0.00000690,-0.0000091 0,0.,-0.00001116|||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:47:50 2015.