Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 312. 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 17-Oct-2016 ****************************************** %chk=H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -3.27061 1.80978 -1.60979 H -3.61949 0.8843 -1.18677 H -2.221 1.87435 -1.83411 C -4.08537 2.82639 -1.83178 H -3.67726 3.74871 -2.21425 C -5.54038 2.82639 -1.57465 H -5.9485 3.74871 -1.19216 C -6.35515 1.80978 -1.79663 H -6.00627 0.8843 -2.21965 H -7.40475 1.87435 -1.5723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.0752 estimate D2E/DX2 ! ! R3 R(1,4) 1.3216 estimate D2E/DX2 ! ! R4 R(4,5) 1.0787 estimate D2E/DX2 ! ! R5 R(4,6) 1.4776 estimate D2E/DX2 ! ! R6 R(6,7) 1.0787 estimate D2E/DX2 ! ! R7 R(6,8) 1.3216 estimate D2E/DX2 ! ! R8 R(8,9) 1.0757 estimate D2E/DX2 ! ! R9 R(8,10) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.7618 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8642 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.3701 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.9495 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3003 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7398 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.7399 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.3003 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.9495 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8642 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.3701 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.7618 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.1374 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.6412 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -2.1246 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.0967 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 142.1465 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -39.0392 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -36.6671 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 142.1473 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -1.6413 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 179.096 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 177.1382 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -2.1245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -3.270611 1.809784 -1.609785 2 1 0 -3.619488 0.884298 -1.186767 3 1 0 -2.221005 1.874348 -1.834109 4 6 0 -4.085374 2.826393 -1.831776 5 1 0 -3.677257 3.748712 -2.214255 6 6 0 -5.540382 2.826394 -1.574646 7 1 0 -5.948496 3.748709 -1.192156 8 6 0 -6.355145 1.809785 -1.796635 9 1 0 -6.006269 0.884298 -2.219653 10 1 0 -7.404749 1.874346 -1.572301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075725 0.000000 3 H 1.075250 1.831668 0.000000 4 C 1.321594 2.098766 2.093386 0.000000 5 H 2.071276 3.043672 2.403834 1.078667 0.000000 6 C 2.487286 2.758989 3.462943 1.477554 2.175087 7 H 3.332404 3.691769 4.221318 2.175088 2.490625 8 C 3.090189 2.951658 4.134814 2.487286 3.332406 9 H 2.951659 2.600688 3.931548 2.758989 3.691774 10 H 4.134812 3.931544 5.190351 3.462943 4.221321 6 7 8 9 10 6 C 0.000000 7 H 1.078667 0.000000 8 C 1.321594 2.071276 0.000000 9 H 2.098766 3.043672 1.075725 0.000000 10 H 2.093386 2.403834 1.075250 1.831668 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542267 -0.478511 0.093424 2 1 0 1.193390 -1.403997 0.516443 3 1 0 2.591873 -0.413947 -0.130900 4 6 0 0.727504 0.538098 -0.128566 5 1 0 1.135621 1.460417 -0.511045 6 6 0 -0.727504 0.538099 0.128564 7 1 0 -1.135618 1.460415 0.511054 8 6 0 -1.542267 -0.478510 -0.093425 9 1 0 -1.193391 -1.403997 -0.516443 10 1 0 -2.591871 -0.413948 0.130908 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2110862 5.5840519 4.6003649 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.914462439879 -0.904254381310 0.176546718472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.914462439879 -0.904254381310 0.176546718472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.914462439879 -0.904254381310 0.176546718472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.914462439879 -0.904254381310 0.176546718472 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.255180094851 -2.653169687175 0.975936229458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.255180094851 -2.653169687175 0.975936229458 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 4.897929760528 -0.782245746393 -0.247364376637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 4.897929760528 -0.782245746393 -0.247364376637 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.374783735543 1.016857817761 -0.242955059754 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 1.374783735543 1.016857817761 -0.242955059754 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 1.374783735543 1.016857817761 -0.242955059754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.374783735543 1.016857817761 -0.242955059754 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.146012303944 2.759788115176 -0.965735281183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.146012303944 2.759788115176 -0.965735281183 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.374783982758 1.016859502632 0.242950409768 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.374783982758 1.016859502632 0.242950409768 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.374783982758 1.016859502632 0.242950409768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.374783982758 1.016859502632 0.242950409768 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.146007086029 2.759783679024 0.965751172520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.146007086029 2.759783679024 0.965751172520 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.914463125942 -0.904252655271 -0.176547702389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.914463125942 -0.904252655271 -0.176547702389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.914463125942 -0.904252655271 -0.176547702389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.914463125942 -0.904252655271 -0.176547702389 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.255182447707 -2.653169323183 -0.975935115780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.255182447707 -2.653169323183 -0.975935115780 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.897927025920 -0.782248740320 0.247381175042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -4.897927025920 -0.782248740320 0.247381175042 0.1612777588D+00 0.1000000000D+01 There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.3641487632 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.57D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386074. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985085330 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0091 ********************************************************************** 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) (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 -- -10.18820 -10.18790 -10.17718 -10.17718 -0.80224 Alpha occ. eigenvalues -- -0.72900 -0.61473 -0.53098 -0.48834 -0.43375 Alpha occ. eigenvalues -- -0.42690 -0.37181 -0.34270 -0.30204 -0.23663 Alpha virt. eigenvalues -- -0.01344 0.07211 0.11673 0.13536 0.15098 Alpha virt. eigenvalues -- 0.17545 0.19197 0.21776 0.32459 0.33880 Alpha virt. eigenvalues -- 0.39929 0.48100 0.53774 0.54244 0.57111 Alpha virt. eigenvalues -- 0.58568 0.63963 0.65876 0.67466 0.69646 Alpha virt. eigenvalues -- 0.69870 0.84821 0.85823 0.87746 0.90373 Alpha virt. eigenvalues -- 0.92348 0.95239 0.95869 0.97078 1.10448 Alpha virt. eigenvalues -- 1.15711 1.20596 1.28329 1.50408 1.51398 Alpha virt. eigenvalues -- 1.54350 1.65297 1.77130 1.78247 1.92779 Alpha virt. eigenvalues -- 1.98010 2.01470 2.11687 2.12498 2.22789 Alpha virt. eigenvalues -- 2.28306 2.37157 2.47358 2.51779 2.63049 Alpha virt. eigenvalues -- 2.70890 2.85026 3.05315 4.09958 4.14257 Alpha virt. eigenvalues -- 4.22487 4.45153 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18820 -10.18790 -10.17718 -10.17718 -0.80224 1 1 C 1S 0.03021 -0.03139 0.73897 0.66139 -0.09440 2 2S 0.00097 -0.00127 0.03687 0.03301 0.17952 3 2PX 0.00023 -0.00010 -0.00005 0.00000 -0.05373 4 2PY -0.00021 0.00021 0.00005 0.00004 0.05372 5 2PZ -0.00002 -0.00009 -0.00002 -0.00003 -0.01028 6 3S 0.00354 -0.00314 -0.01026 -0.00905 0.12942 7 3PX -0.00157 0.00101 0.00064 0.00038 -0.00645 8 3PY 0.00111 -0.00049 -0.00086 -0.00048 0.00438 9 3PZ 0.00006 0.00011 0.00020 0.00010 -0.00149 10 4XX -0.00042 0.00044 -0.00700 -0.00629 0.00230 11 4YY -0.00043 0.00058 -0.00700 -0.00624 0.00191 12 4ZZ -0.00045 0.00035 -0.00729 -0.00653 -0.00871 13 4XY -0.00002 -0.00007 -0.00013 -0.00014 -0.00480 14 4XZ -0.00002 -0.00001 -0.00003 -0.00001 -0.00080 15 4YZ -0.00001 -0.00009 -0.00012 -0.00012 -0.00428 16 2 H 1S -0.00016 0.00003 -0.00022 -0.00025 0.04704 17 2S -0.00013 0.00039 0.00150 0.00158 0.00876 18 3 H 1S -0.00002 0.00004 -0.00025 -0.00022 0.04205 19 2S 0.00042 0.00005 0.00159 0.00154 0.00649 20 4 C 1S 0.70128 -0.70131 -0.03339 -0.02880 -0.13418 21 2S 0.03485 -0.03510 -0.00198 -0.00188 0.25871 22 2PX 0.00010 0.00028 -0.00020 -0.00015 -0.02033 23 2PY -0.00001 0.00007 0.00024 0.00026 -0.04281 24 2PZ 0.00001 -0.00009 -0.00006 -0.00006 0.01701 25 3S -0.00819 0.01315 0.00393 0.00335 0.17263 26 3PX -0.00096 -0.00221 0.00132 0.00079 -0.00659 27 3PY 0.00093 -0.00118 -0.00141 -0.00104 0.00223 28 3PZ -0.00044 0.00063 0.00023 0.00029 -0.00079 29 4XX -0.00688 0.00615 0.00004 0.00015 0.00537 30 4YY -0.00665 0.00640 0.00013 0.00010 -0.00029 31 4ZZ -0.00687 0.00669 0.00025 0.00015 -0.01243 32 4XY -0.00008 0.00023 0.00002 0.00006 -0.00199 33 4XZ 0.00007 0.00007 0.00003 -0.00001 -0.00268 34 4YZ -0.00012 0.00005 0.00002 0.00005 -0.00483 35 5 H 1S -0.00033 0.00019 -0.00003 -0.00002 0.06505 36 2S 0.00138 -0.00107 -0.00010 0.00002 0.00884 37 6 C 1S 0.70119 0.70141 0.03000 -0.03232 -0.13418 38 2S 0.03485 0.03510 0.00176 -0.00208 0.25871 39 2PX -0.00010 0.00028 -0.00018 0.00018 0.02033 40 2PY -0.00001 -0.00007 -0.00021 0.00028 -0.04281 41 2PZ -0.00001 -0.00009 -0.00006 0.00006 -0.01701 42 3S -0.00819 -0.01316 -0.00354 0.00376 0.17263 43 3PX 0.00096 -0.00221 0.00123 -0.00093 0.00659 44 3PY 0.00093 0.00118 0.00128 -0.00119 0.00223 45 3PZ 0.00044 0.00063 0.00020 -0.00031 0.00079 46 4XX -0.00688 -0.00616 -0.00003 0.00015 0.00537 47 4YY -0.00664 -0.00640 -0.00012 0.00012 -0.00029 48 4ZZ -0.00687 -0.00669 -0.00023 0.00018 -0.01243 49 4XY 0.00008 0.00023 0.00001 -0.00006 0.00199 50 4XZ 0.00007 -0.00007 -0.00003 0.00000 -0.00268 51 4YZ 0.00012 0.00005 0.00001 -0.00005 0.00483 52 7 H 1S -0.00033 -0.00019 0.00003 -0.00002 0.06505 53 2S 0.00138 0.00107 0.00010 0.00001 0.00884 54 8 C 1S 0.03021 0.03140 -0.66134 0.73902 -0.09440 55 2S 0.00097 0.00127 -0.03299 0.03688 0.17952 56 2PX -0.00023 -0.00010 -0.00005 0.00001 0.05373 57 2PY -0.00021 -0.00021 -0.00005 0.00005 0.05372 58 2PZ 0.00002 -0.00009 -0.00002 0.00003 0.01028 59 3S 0.00354 0.00314 0.00920 -0.01013 0.12942 60 3PX 0.00157 0.00101 0.00060 -0.00045 0.00645 61 3PY 0.00111 0.00049 0.00080 -0.00057 0.00438 62 3PZ -0.00006 0.00011 0.00019 -0.00012 0.00149 63 4XX -0.00042 -0.00044 0.00626 -0.00702 0.00230 64 4YY -0.00043 -0.00058 0.00626 -0.00697 0.00191 65 4ZZ -0.00045 -0.00035 0.00652 -0.00730 -0.00871 66 4XY 0.00002 -0.00007 -0.00011 0.00015 0.00480 67 4XZ -0.00002 0.00001 0.00003 -0.00002 -0.00080 68 4YZ 0.00001 -0.00009 -0.00011 0.00013 0.00428 69 9 H 1S -0.00016 -0.00003 0.00019 -0.00027 0.04704 70 2S -0.00013 -0.00039 -0.00131 0.00174 0.00876 71 10 H 1S -0.00002 -0.00004 0.00023 -0.00025 0.04205 72 2S 0.00042 -0.00005 -0.00141 0.00171 0.00649 6 7 8 9 10 O O O O O Eigenvalues -- -0.72900 -0.61473 -0.53098 -0.48834 -0.43375 1 1 C 1S -0.12992 -0.10582 0.06168 -0.00966 -0.00231 2 2S 0.25044 0.20960 -0.12595 0.02143 0.00585 3 2PX -0.02919 0.04878 -0.07253 0.20620 -0.11151 4 2PY 0.05759 -0.05724 0.17551 0.08227 0.26863 5 2PZ -0.01411 0.00818 -0.05800 -0.05707 -0.08943 6 3S 0.20952 0.18145 -0.12026 0.02129 -0.02269 7 3PX -0.00436 0.02271 -0.03431 0.08198 -0.03069 8 3PY 0.00092 -0.02564 0.06317 0.03271 0.09283 9 3PZ 0.00031 0.00278 -0.02151 -0.02094 -0.03048 10 4XX 0.00151 0.00263 -0.00492 0.00262 -0.00309 11 4YY 0.00241 -0.00143 0.00250 -0.00122 -0.00425 12 4ZZ -0.01087 -0.00750 0.00338 -0.00045 -0.00172 13 4XY -0.00315 0.00597 -0.00892 0.00149 -0.01019 14 4XZ -0.00224 -0.00448 0.00627 -0.00236 0.00489 15 4YZ -0.00620 -0.00507 0.00275 0.00074 0.00306 16 2 H 1S 0.06918 0.10196 -0.13022 -0.07577 -0.14025 17 2S 0.00874 0.04393 -0.06920 -0.05005 -0.11149 18 3 H 1S 0.07914 0.10282 -0.08325 0.12570 -0.04632 19 2S 0.01973 0.04086 -0.04196 0.07929 -0.03910 20 4 C 1S -0.09132 0.07565 -0.08749 0.00621 -0.01249 21 2S 0.18229 -0.15447 0.18094 -0.01513 0.02423 22 2PX 0.11425 0.13687 0.09524 0.17878 0.20839 23 2PY -0.06114 -0.12968 0.08010 0.18157 -0.21045 24 2PZ 0.00785 0.00853 -0.06115 -0.06660 0.00945 25 3S 0.11435 -0.12992 0.15784 -0.00590 0.00993 26 3PX 0.02975 0.03531 0.02345 0.05624 0.06708 27 3PY 0.01497 -0.04568 0.05101 0.05846 -0.07390 28 3PZ -0.00511 0.00566 -0.02618 -0.01598 -0.00217 29 4XX -0.00788 -0.00379 -0.00936 0.00009 -0.00108 30 4YY 0.00465 0.00331 0.00319 0.00432 -0.00276 31 4ZZ -0.00692 0.00509 -0.00567 0.00107 -0.00227 32 4XY -0.00606 -0.00552 0.00786 -0.00160 -0.00243 33 4XZ 0.00112 0.00555 -0.00070 -0.00179 0.00337 34 4YZ -0.00445 0.00220 -0.00499 -0.00160 0.00106 35 5 H 1S 0.05600 -0.08789 0.14239 0.12679 -0.05281 36 2S 0.00540 -0.03363 0.07113 0.09326 -0.04655 37 6 C 1S 0.09132 0.07565 0.08749 0.00621 -0.01249 38 2S -0.18229 -0.15447 -0.18094 -0.01513 0.02423 39 2PX 0.11425 -0.13687 0.09524 -0.17878 -0.20839 40 2PY 0.06114 -0.12967 -0.08010 0.18157 -0.21045 41 2PZ 0.00785 -0.00853 -0.06115 0.06660 -0.00945 42 3S -0.11435 -0.12992 -0.15784 -0.00590 0.00993 43 3PX 0.02975 -0.03531 0.02345 -0.05624 -0.06708 44 3PY -0.01497 -0.04568 -0.05101 0.05846 -0.07390 45 3PZ -0.00511 -0.00566 -0.02618 0.01598 0.00217 46 4XX 0.00788 -0.00379 0.00936 0.00009 -0.00108 47 4YY -0.00465 0.00331 -0.00319 0.00432 -0.00276 48 4ZZ 0.00692 0.00509 0.00567 0.00107 -0.00227 49 4XY -0.00606 0.00552 0.00786 0.00160 0.00243 50 4XZ -0.00112 0.00555 0.00070 -0.00179 0.00337 51 4YZ -0.00445 -0.00220 -0.00499 0.00160 -0.00106 52 7 H 1S -0.05600 -0.08789 -0.14240 0.12679 -0.05281 53 2S -0.00540 -0.03363 -0.07113 0.09326 -0.04655 54 8 C 1S 0.12992 -0.10582 -0.06168 -0.00966 -0.00231 55 2S -0.25044 0.20960 0.12595 0.02143 0.00585 56 2PX -0.02919 -0.04878 -0.07253 -0.20620 0.11151 57 2PY -0.05759 -0.05724 -0.17551 0.08227 0.26863 58 2PZ -0.01411 -0.00818 -0.05800 0.05707 0.08942 59 3S -0.20952 0.18145 0.12026 0.02129 -0.02269 60 3PX -0.00436 -0.02271 -0.03431 -0.08198 0.03069 61 3PY -0.00092 -0.02564 -0.06317 0.03271 0.09283 62 3PZ 0.00031 -0.00278 -0.02151 0.02094 0.03048 63 4XX -0.00151 0.00263 0.00492 0.00262 -0.00309 64 4YY -0.00241 -0.00143 -0.00250 -0.00122 -0.00425 65 4ZZ 0.01087 -0.00750 -0.00338 -0.00045 -0.00172 66 4XY -0.00315 -0.00597 -0.00892 -0.00149 0.01019 67 4XZ 0.00224 -0.00448 -0.00627 -0.00236 0.00489 68 4YZ -0.00620 0.00507 0.00275 -0.00074 -0.00306 69 9 H 1S -0.06918 0.10196 0.13022 -0.07577 -0.14025 70 2S -0.00874 0.04393 0.06920 -0.05005 -0.11149 71 10 H 1S -0.07914 0.10282 0.08325 0.12570 -0.04632 72 2S -0.01973 0.04086 0.04196 0.07929 -0.03910 11 12 13 14 15 O O O O O Eigenvalues -- -0.42690 -0.37181 -0.34270 -0.30204 -0.23663 1 1 C 1S 0.00743 -0.01368 -0.00488 0.01466 -0.00877 2 2S -0.01449 0.02733 0.00967 -0.03133 0.02072 3 2PX 0.30094 0.06216 -0.19477 0.09547 0.03276 4 2PY -0.02521 0.25182 -0.05881 0.04361 0.12479 5 2PZ -0.07798 -0.08023 0.06714 0.22218 0.30188 6 3S -0.05183 0.05214 0.01633 -0.06607 0.03164 7 3PX 0.11559 0.00805 -0.07285 0.03710 0.05157 8 3PY -0.01630 0.10325 -0.00828 0.04337 0.07645 9 3PZ -0.03000 -0.03061 0.01709 0.14709 0.23304 10 4XX 0.01202 0.00981 -0.02057 0.00006 -0.00323 11 4YY -0.00686 -0.01296 0.01620 0.00628 0.00485 12 4ZZ 0.00070 -0.00387 0.00156 -0.00227 -0.00351 13 4XY 0.00500 -0.00843 0.00506 0.00015 -0.00114 14 4XZ -0.00268 -0.00031 0.00269 -0.00857 -0.00528 15 4YZ 0.00101 0.00861 -0.00715 0.00734 0.00739 16 2 H 1S -0.06569 -0.16898 0.12175 0.00299 0.00281 17 2S -0.04282 -0.15508 0.13947 0.02877 -0.02767 18 3 H 1S 0.18238 0.08080 -0.15527 0.02095 -0.00879 19 2S 0.15063 0.07565 -0.16192 0.03811 -0.02612 20 4 C 1S 0.02405 0.01383 0.01673 0.00086 -0.00116 21 2S -0.05468 -0.02429 -0.04110 -0.00159 0.00038 22 2PX -0.02558 0.04323 0.28567 0.04405 0.03824 23 2PY 0.16405 -0.19448 0.09014 0.16950 0.05272 24 2PZ -0.11851 0.12603 -0.06442 0.25933 0.24362 25 3S -0.03196 -0.09572 -0.07889 -0.01503 0.02211 26 3PX 0.01778 0.03078 0.09672 0.04947 0.02744 27 3PY 0.00463 -0.03487 0.03628 0.08066 0.04054 28 3PZ -0.04577 0.04794 -0.01948 0.17032 0.16936 29 4XX 0.01089 0.00760 -0.01482 -0.00069 0.00498 30 4YY -0.00120 -0.01220 0.01739 -0.00238 -0.00784 31 4ZZ -0.00053 0.00054 0.00233 0.00522 0.00103 32 4XY 0.00869 -0.01541 0.00398 0.01040 -0.00311 33 4XZ -0.00039 -0.00038 0.00147 -0.00354 0.01753 34 4YZ 0.00095 0.00865 -0.00651 -0.00844 -0.00707 35 5 H 1S 0.07946 -0.15906 0.13723 0.06062 -0.03162 36 2S 0.08311 -0.16003 0.15176 0.06754 -0.04235 37 6 C 1S -0.02405 -0.01383 0.01673 -0.00086 -0.00116 38 2S 0.05468 0.02429 -0.04110 0.00159 0.00038 39 2PX -0.02558 0.04323 -0.28567 0.04405 -0.03824 40 2PY -0.16405 0.19448 0.09013 -0.16950 0.05272 41 2PZ -0.11851 0.12603 0.06443 0.25932 -0.24362 42 3S 0.03196 0.09572 -0.07889 0.01503 0.02211 43 3PX 0.01778 0.03078 -0.09672 0.04948 -0.02744 44 3PY -0.00463 0.03487 0.03628 -0.08067 0.04054 45 3PZ -0.04577 0.04794 0.01948 0.17032 -0.16935 46 4XX -0.01089 -0.00760 -0.01482 0.00069 0.00498 47 4YY 0.00120 0.01220 0.01739 0.00238 -0.00784 48 4ZZ 0.00053 -0.00054 0.00233 -0.00522 0.00103 49 4XY 0.00869 -0.01541 -0.00398 0.01040 0.00311 50 4XZ 0.00039 0.00038 0.00147 0.00354 0.01753 51 4YZ 0.00095 0.00865 0.00651 -0.00844 0.00707 52 7 H 1S -0.07946 0.15906 0.13722 -0.06062 -0.03162 53 2S -0.08311 0.16003 0.15176 -0.06754 -0.04235 54 8 C 1S -0.00743 0.01368 -0.00488 -0.01466 -0.00877 55 2S 0.01450 -0.02733 0.00967 0.03133 0.02072 56 2PX 0.30094 0.06216 0.19477 0.09547 -0.03276 57 2PY 0.02522 -0.25182 -0.05881 -0.04361 0.12479 58 2PZ -0.07798 -0.08023 -0.06714 0.22218 -0.30188 59 3S 0.05183 -0.05214 0.01633 0.06607 0.03164 60 3PX 0.11559 0.00805 0.07285 0.03710 -0.05158 61 3PY 0.01630 -0.10325 -0.00828 -0.04337 0.07645 62 3PZ -0.03000 -0.03061 -0.01709 0.14709 -0.23304 63 4XX -0.01202 -0.00981 -0.02057 -0.00006 -0.00323 64 4YY 0.00686 0.01297 0.01620 -0.00628 0.00485 65 4ZZ -0.00070 0.00387 0.00156 0.00227 -0.00351 66 4XY 0.00500 -0.00843 -0.00506 0.00015 0.00114 67 4XZ 0.00268 0.00031 0.00269 0.00857 -0.00528 68 4YZ 0.00101 0.00861 0.00715 0.00734 -0.00739 69 9 H 1S 0.06569 0.16898 0.12175 -0.00299 0.00281 70 2S 0.04282 0.15508 0.13947 -0.02877 -0.02767 71 10 H 1S -0.18238 -0.08080 -0.15527 -0.02095 -0.00879 72 2S -0.15063 -0.07565 -0.16192 -0.03811 -0.02612 16 17 18 19 20 V V V V V Eigenvalues -- -0.01344 0.07211 0.11673 0.13536 0.15098 1 1 C 1S -0.00758 -0.02322 0.03859 -0.08263 -0.04937 2 2S 0.01826 0.05058 -0.07113 0.13673 0.05519 3 2PX 0.04594 -0.04344 -0.13642 -0.02594 0.22464 4 2PY 0.14613 -0.04286 -0.00240 -0.17501 -0.01234 5 2PZ 0.29574 -0.23260 -0.01755 0.03683 -0.02802 6 3S 0.09118 0.27255 -0.50760 1.26527 1.01836 7 3PX 0.06250 -0.03916 -0.39258 -0.02565 0.54153 8 3PY 0.23721 -0.08711 0.12664 -0.43635 -0.03814 9 3PZ 0.38303 -0.43312 -0.11282 0.17483 -0.13369 10 4XX 0.00154 -0.00866 0.01517 -0.00012 -0.00955 11 4YY -0.00577 0.01226 -0.00540 -0.00627 0.00523 12 4ZZ 0.00303 -0.00729 -0.00386 -0.00444 -0.00483 13 4XY 0.00184 -0.00060 0.00245 -0.00469 -0.00095 14 4XZ 0.00985 -0.01079 -0.00456 -0.00144 0.00377 15 4YZ -0.00947 0.01509 0.00984 -0.00193 -0.00109 16 2 H 1S 0.00057 -0.00047 -0.02142 -0.04377 -0.00767 17 2S 0.05527 0.00422 0.11156 -1.23787 -0.11940 18 3 H 1S -0.00618 -0.01762 0.05670 -0.02125 -0.04729 19 2S -0.03447 -0.20332 0.80203 -0.44130 -1.22385 20 4 C 1S 0.00150 -0.00670 0.04843 0.03130 -0.02911 21 2S 0.00519 0.02517 -0.07586 -0.04075 0.01789 22 2PX -0.03166 0.07047 -0.04771 -0.04125 0.07525 23 2PY -0.09120 0.14575 -0.13057 -0.06087 0.15426 24 2PZ -0.24191 0.31524 0.16892 0.00545 -0.04176 25 3S -0.05033 0.02194 -0.86847 -0.43684 0.72579 26 3PX -0.12315 0.05462 -0.18345 -0.14636 -0.05229 27 3PY -0.06691 0.29738 -0.27288 -0.06344 0.49582 28 3PZ -0.30916 0.48113 0.38706 0.04417 -0.05074 29 4XX 0.00944 0.00505 -0.00357 -0.00840 0.00817 30 4YY -0.00861 0.00791 0.01240 0.01206 -0.00847 31 4ZZ 0.00149 -0.01134 -0.00048 0.00281 -0.00565 32 4XY -0.00609 -0.01472 0.01317 -0.00132 0.00462 33 4XZ 0.02126 0.00945 0.00587 0.00094 0.00139 34 4YZ -0.01262 0.01261 0.00106 -0.00133 0.00679 35 5 H 1S -0.03358 -0.05163 0.04213 0.03982 -0.02631 36 2S -0.06002 -0.27380 1.02517 0.49946 -0.86147 37 6 C 1S -0.00150 -0.00671 0.04843 0.03130 0.02911 38 2S -0.00519 0.02517 -0.07586 -0.04075 -0.01789 39 2PX 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2S -0.07917 -0.23862 -0.12705 -0.28844 0.28332 54 8 C 1S 0.00234 0.01662 -0.02106 -0.00905 -0.02570 55 2S 0.01837 -0.67130 0.88854 -0.57856 -1.09595 56 2PX 0.26373 0.28280 -0.16624 -0.39922 -0.00858 57 2PY -0.02516 0.38196 -0.28766 -0.23734 -0.12544 58 2PZ 0.01912 0.03599 -0.13380 -0.05417 -0.03691 59 3S 1.91366 0.90705 -1.49221 2.15604 4.29816 60 3PX -0.53676 -0.57353 0.17081 1.07811 0.30612 61 3PY 1.00322 -0.78987 0.74425 1.09815 1.49943 62 3PZ 0.55616 -0.05661 0.37378 0.29505 0.41644 63 4XX -0.07310 0.00570 -0.00125 -0.06537 -0.11281 64 4YY 0.12476 -0.05336 0.05861 -0.02263 0.00195 65 4ZZ -0.03643 -0.05569 0.07091 0.02954 -0.02518 66 4XY 0.00043 -0.08536 0.07463 0.08033 0.05415 67 4XZ 0.03193 -0.06936 0.03419 0.03171 0.05798 68 4YZ 0.01341 0.02436 -0.03108 -0.04290 0.01743 69 9 H 1S 0.32227 0.43508 -0.38166 -0.23351 0.08801 70 2S 0.12452 -0.87885 1.21453 0.34415 -0.10365 71 10 H 1S -0.24418 0.43057 -0.49912 -0.12387 -0.20402 72 2S -0.34252 -0.95439 0.79961 0.46024 -0.52511 46 47 48 49 50 V V V V V Eigenvalues -- 1.15711 1.20596 1.28329 1.50408 1.51398 1 1 C 1S 0.02253 0.00184 0.00804 -0.00577 -0.00811 2 2S 0.86754 0.05378 0.35416 -0.13112 -0.13400 3 2PX 0.03692 -0.00002 -0.08806 -0.00218 0.03176 4 2PY 0.10090 -0.02677 0.02355 -0.02431 0.09277 5 2PZ -0.04859 0.04661 0.00096 -0.12027 0.09210 6 3S -4.02143 -0.94802 -1.04451 0.70943 1.45046 7 3PX 0.32048 1.61521 1.79893 -0.55679 -1.07157 8 3PY -1.25321 0.85091 0.88920 0.03971 -0.03782 9 3PZ 0.48397 -0.49125 -0.74562 0.17031 0.09240 10 4XX 0.07014 -0.09733 -0.06871 -0.12158 0.15592 11 4YY -0.03268 -0.00087 0.10890 0.12092 -0.13630 12 4ZZ 0.06246 0.09285 0.02096 0.00722 -0.00284 13 4XY 0.07473 0.06874 0.04923 -0.09851 0.06100 14 4XZ -0.00949 0.09366 -0.07471 -0.32364 0.33930 15 4YZ -0.00757 -0.13309 -0.00053 0.22899 -0.14593 16 2 H 1S -0.04680 0.52478 0.41080 -0.09527 -0.22597 17 2S 0.11080 0.48672 0.81673 -0.16363 -0.23689 18 3 H 1S 0.24621 -0.34593 -0.49636 0.08005 0.07318 19 2S 0.52592 -0.40502 -0.51606 0.17683 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-0.15296 -0.30937 0.31197 -0.18887 0.22242 68 4YZ 0.24725 0.32396 -0.22799 0.25716 0.02945 69 9 H 1S -0.15453 0.04113 -0.03164 -0.34380 -0.08560 70 2S -0.18547 0.03928 0.06441 0.00902 0.19049 71 10 H 1S 0.03365 -0.03836 -0.06331 0.01823 0.33857 72 2S -0.01376 0.02063 -0.02327 -0.10508 -0.08356 56 57 58 59 60 V V V V V Eigenvalues -- 1.98010 2.01470 2.11687 2.12498 2.22789 1 1 C 1S -0.01726 -0.02059 0.01015 0.00037 -0.02738 2 2S -0.31492 -0.16316 0.05612 -0.02115 -0.21906 3 2PX 0.14346 0.17250 0.05032 0.01857 0.07698 4 2PY -0.22194 -0.05989 0.05431 0.04664 -0.16179 5 2PZ 0.06678 -0.01978 -0.04381 -0.02815 0.03379 6 3S 0.13858 0.15345 -0.53457 0.19493 -0.06811 7 3PX 0.18194 0.55618 -0.07468 0.04637 -0.26247 8 3PY 0.22666 0.25136 0.00496 -0.16090 0.18041 9 3PZ -0.18075 -0.20296 -0.01370 -0.10487 -0.07880 10 4XX 0.05240 0.45644 0.04210 0.34530 -0.23240 11 4YY 0.16389 -0.18658 -0.27870 -0.18648 0.31493 12 4ZZ -0.36183 -0.32616 0.17086 -0.07476 -0.22622 13 4XY -0.17206 0.00504 -0.45917 0.33904 -0.20345 14 4XZ 0.06637 -0.20049 0.31403 0.14320 0.24476 15 4YZ -0.10671 -0.22667 0.26812 -0.14776 -0.40018 16 2 H 1S 0.00251 0.07782 0.52382 -0.07917 -0.25965 17 2S 0.04262 0.11279 -0.13518 -0.05618 0.18542 18 3 H 1S -0.06112 -0.52172 0.10552 -0.24344 0.24585 19 2S -0.18656 -0.14182 0.04154 0.03722 0.03379 20 4 C 1S -0.01740 -0.02757 0.00919 0.00845 -0.03980 21 2S -0.19557 -0.41248 -0.13249 0.17694 -0.39375 22 2PX -0.03679 0.15418 0.09221 0.08405 -0.24237 23 2PY 0.02348 0.10858 0.15505 -0.05853 0.19526 24 2PZ -0.04356 -0.04808 -0.05521 0.05924 0.05132 25 3S 0.11435 1.73335 -0.44942 -0.20901 1.00793 26 3PX 0.01012 -1.06621 0.88278 -0.03132 -0.40044 27 3PY -0.46506 -0.40045 -0.10374 0.12381 -0.60179 28 3PZ 0.39932 0.31437 -0.08984 0.26410 0.21437 29 4XX -0.04039 -0.03226 -0.30943 -0.11191 0.16924 30 4YY -0.01932 0.29727 0.19535 -0.23283 -0.11232 31 4ZZ -0.06567 -0.25284 0.00802 0.40776 -0.18918 32 4XY -0.55950 0.10477 -0.11565 0.00381 -0.30229 33 4XZ -0.11462 0.03234 0.09542 -0.36748 0.11829 34 4YZ -0.10144 -0.25774 -0.16480 -0.26103 -0.16854 35 5 H 1S 0.30387 -0.27528 -0.13815 -0.03766 0.17689 36 2S 0.11878 0.25783 -0.08794 0.05369 0.10462 37 6 C 1S -0.01740 0.02757 -0.00919 0.00845 0.03980 38 2S -0.19556 0.41248 0.13252 0.17692 0.39374 39 2PX 0.03679 0.15418 0.09219 -0.08407 -0.24237 40 2PY 0.02347 -0.10858 -0.15506 -0.05850 -0.19525 41 2PZ 0.04356 -0.04808 -0.05522 -0.05923 0.05132 42 3S 0.11429 -1.73335 0.44939 -0.20913 -1.00793 43 3PX -0.01016 -1.06621 0.88278 0.03113 -0.40044 44 3PY -0.46503 0.40047 0.10376 0.12383 0.60178 45 3PZ -0.39931 0.31438 -0.08990 -0.26407 0.21436 46 4XX -0.04039 0.03226 0.30941 -0.11196 -0.16924 47 4YY -0.01932 -0.29727 -0.19539 -0.23280 0.11231 48 4ZZ -0.06567 0.25283 -0.00795 0.40777 0.18918 49 4XY 0.55950 0.10476 -0.11565 -0.00378 -0.30229 50 4XZ -0.11461 -0.03234 -0.09549 -0.36746 -0.11830 51 4YZ 0.10142 -0.25775 -0.16475 0.26106 -0.16853 52 7 H 1S 0.30388 0.27527 0.13814 -0.03769 -0.17689 53 2S 0.11877 -0.25783 0.08795 0.05367 -0.10461 54 8 C 1S -0.01726 0.02059 -0.01015 0.00037 0.02738 55 2S -0.31491 0.16317 -0.05612 -0.02114 0.21906 56 2PX -0.14346 0.17250 0.05031 -0.01858 0.07698 57 2PY -0.22194 0.05989 -0.05430 0.04665 0.16179 58 2PZ -0.06679 -0.01978 -0.04381 0.02816 0.03379 59 3S 0.13859 -0.15346 0.53459 0.19486 0.06810 60 3PX -0.18191 0.55618 -0.07470 -0.04633 -0.26247 61 3PY 0.22666 -0.25137 -0.00499 -0.16090 -0.18041 62 3PZ 0.18075 -0.20297 -0.01368 0.10487 -0.07879 63 4XX 0.05240 -0.45644 -0.04204 0.34531 0.23240 64 4YY 0.16389 0.18658 0.27866 -0.18653 -0.31493 65 4ZZ -0.36182 0.32616 -0.17087 -0.07473 0.22622 66 4XY 0.17207 0.00503 -0.45923 -0.33895 -0.20345 67 4XZ 0.06637 0.20050 -0.31400 0.14326 -0.24476 68 4YZ 0.10671 -0.22667 0.26815 0.14771 -0.40018 69 9 H 1S 0.00251 -0.07782 -0.52384 -0.07908 0.25965 70 2S 0.04261 -0.11279 0.13517 -0.05621 -0.18542 71 10 H 1S -0.06111 0.52172 -0.10557 -0.24341 -0.24585 72 2S -0.18655 0.14182 -0.04154 0.03723 -0.03379 61 62 63 64 65 V V V V V Eigenvalues -- 2.28306 2.37157 2.47358 2.51779 2.63049 1 1 C 1S -0.02761 0.02202 -0.02960 0.03983 -0.00042 2 2S -0.17495 0.10815 -0.00893 0.04699 0.09132 3 2PX 0.01487 -0.00237 -0.13737 0.10713 -0.03646 4 2PY -0.04371 -0.07367 0.12309 -0.11840 0.10289 5 2PZ 0.01655 -0.06197 -0.12036 0.02861 0.00148 6 3S 1.10534 -0.54118 0.92062 -1.58676 -0.14513 7 3PX -0.19431 0.29096 -0.48768 0.52474 -0.23538 8 3PY 0.06659 -0.28943 0.19700 -0.28713 -0.18969 9 3PZ 0.10633 -0.13713 -0.10211 0.06909 0.14892 10 4XX 0.10026 0.08680 -0.01231 -0.34867 -0.58684 11 4YY 0.18384 -0.39902 0.04727 0.08917 0.60556 12 4ZZ -0.30236 0.35070 -0.06293 0.34247 -0.00706 13 4XY 0.30532 0.32978 -0.26661 0.15022 0.05110 14 4XZ -0.37533 0.31098 0.32985 0.02311 0.04219 15 4YZ -0.25671 -0.28131 -0.52755 0.16070 -0.12870 16 2 H 1S -0.41884 0.02624 -0.12467 0.07883 -0.28830 17 2S -0.06499 0.02543 -0.08294 0.14908 -0.02308 18 3 H 1S -0.22967 -0.01614 0.08642 0.25209 0.36849 19 2S 0.00136 -0.05935 0.04921 -0.03776 0.00871 20 4 C 1S 0.01949 -0.00041 0.00772 -0.08996 -0.00183 21 2S 0.40862 0.16295 0.01496 -0.22572 0.05053 22 2PX -0.11190 0.12740 -0.26333 -0.11261 -0.25036 23 2PY -0.15320 -0.15803 0.21915 -0.10877 0.07090 24 2PZ 0.03822 0.12479 0.01489 0.02291 0.03359 25 3S -0.91708 0.33560 -0.68924 3.15303 0.09621 26 3PX -0.16207 0.11375 -0.03724 -0.77937 0.26853 27 3PY 0.31951 -0.02355 0.46144 -0.83868 0.04334 28 3PZ -0.25886 0.18117 -0.06708 0.33245 -0.03481 29 4XX -0.15342 0.12550 -0.02872 0.39391 -0.46818 30 4YY 0.00703 -0.25278 -0.24786 0.21156 0.37208 31 4ZZ 0.18527 0.20826 0.16365 -0.66867 0.11432 32 4XY -0.04994 0.05298 0.26475 0.19097 0.17578 33 4XZ 0.27024 0.29157 0.45545 -0.23896 -0.31696 34 4YZ 0.34692 -0.39884 -0.30242 -0.31473 -0.13208 35 5 H 1S 0.22889 -0.01725 -0.05585 -0.36143 -0.26753 36 2S -0.07865 0.01688 -0.12549 0.28215 0.05702 37 6 C 1S 0.01949 0.00041 0.00772 0.08996 -0.00183 38 2S 0.40863 -0.16295 0.01496 0.22572 0.05053 39 2PX 0.11190 0.12741 0.26333 -0.11261 0.25036 40 2PY -0.15321 0.15803 0.21915 0.10877 0.07090 41 2PZ -0.03822 0.12479 -0.01489 0.02291 -0.03359 42 3S -0.91707 -0.33562 -0.68929 -3.15301 0.09623 43 3PX 0.16207 0.11375 0.03722 -0.77937 -0.26853 44 3PY 0.31950 0.02356 0.46145 0.83867 0.04334 45 3PZ 0.25885 0.18117 0.06709 0.33245 0.03481 46 4XX -0.15342 -0.12550 -0.02873 -0.39391 -0.46818 47 4YY 0.00702 0.25278 -0.24786 -0.21155 0.37207 48 4ZZ 0.18527 -0.20825 0.16367 0.66867 0.11432 49 4XY 0.04993 0.05298 -0.26475 0.19098 -0.17578 50 4XZ 0.27025 -0.29156 0.45546 0.23896 -0.31696 51 4YZ -0.34692 -0.39885 0.30242 -0.31474 0.13208 52 7 H 1S 0.22889 0.01726 -0.05584 0.36143 -0.26753 53 2S -0.07864 -0.01688 -0.12550 -0.28215 0.05702 54 8 C 1S -0.02761 -0.02203 -0.02960 -0.03983 -0.00042 55 2S -0.17495 -0.10815 -0.00893 -0.04699 0.09132 56 2PX -0.01487 -0.00237 0.13737 0.10713 0.03646 57 2PY -0.04371 0.07367 0.12309 0.11840 0.10288 58 2PZ -0.01655 -0.06197 0.12036 0.02860 -0.00148 59 3S 1.10532 0.54121 0.92064 1.58674 -0.14514 60 3PX 0.19430 0.29096 0.48769 0.52473 0.23537 61 3PY 0.06658 0.28944 0.19700 0.28713 -0.18969 62 3PZ -0.10633 -0.13713 0.10211 0.06908 -0.14892 63 4XX 0.10026 -0.08680 -0.01230 0.34866 -0.58684 64 4YY 0.18383 0.39902 0.04727 -0.08917 0.60556 65 4ZZ -0.30235 -0.35070 -0.06293 -0.34247 -0.00706 66 4XY -0.30533 0.32977 0.26662 0.15022 -0.05110 67 4XZ -0.37533 -0.31099 0.32985 -0.02312 0.04219 68 4YZ 0.25671 -0.28130 0.52755 0.16069 0.12870 69 9 H 1S -0.41884 -0.02625 -0.12467 -0.07883 -0.28830 70 2S -0.06499 -0.02543 -0.08295 -0.14908 -0.02308 71 10 H 1S -0.22968 0.01613 0.08641 -0.25209 0.36849 72 2S 0.00136 0.05935 0.04921 0.03776 0.00871 66 67 68 69 70 V V V V V Eigenvalues -- 2.70890 2.85026 3.05315 4.09958 4.14257 1 1 C 1S -0.04535 0.02243 -0.01540 -0.19062 0.31238 2 2S 0.20899 -0.21160 0.16518 1.38336 -2.00421 3 2PX -0.32596 0.32893 -0.12996 -0.08244 -0.03332 4 2PY 0.40031 -0.34125 0.28107 0.07653 0.01770 5 2PZ -0.04641 0.08140 -0.07846 -0.00177 0.00252 6 3S 1.48600 -1.26411 0.66107 0.30197 -1.14149 7 3PX -0.40987 0.18145 -0.45808 0.24314 0.00502 8 3PY 0.71853 -0.80481 0.07311 -0.09424 -0.01998 9 3PZ -0.11152 0.31918 0.02010 -0.04273 -0.01208 10 4XX 0.22135 -0.27203 -0.39651 -0.75371 1.25768 11 4YY 0.20793 -0.00781 0.47609 -0.75128 1.22008 12 4ZZ -0.44494 0.19384 -0.06073 -0.74362 1.20521 13 4XY -0.63406 0.56998 -0.13439 -0.02948 -0.03872 14 4XZ -0.00751 -0.15823 0.11953 0.02002 0.00726 15 4YZ 0.03800 0.06070 -0.27997 0.01437 -0.00423 16 2 H 1S 0.09643 -0.17118 -0.22646 0.11855 -0.09736 17 2S 0.03623 -0.19138 -0.02338 -0.13880 0.26566 18 3 H 1S -0.12703 0.12090 0.22479 0.07315 -0.12432 19 2S 0.03490 0.00400 0.02390 -0.25848 0.27456 20 4 C 1S 0.03916 0.00740 0.08247 -0.27060 0.12126 21 2S -0.19971 0.19009 -0.32564 1.74547 -0.83404 22 2PX -0.26801 0.43658 0.03962 -0.00342 -0.16187 23 2PY 0.38794 -0.31957 0.13273 -0.03206 0.11516 24 2PZ -0.09858 0.04773 -0.07240 0.01084 -0.01626 25 3S -1.48479 -0.11092 -1.62114 0.75821 -0.28259 26 3PX -0.58327 1.55988 0.41324 0.02292 0.23335 27 3PY 0.57590 -0.71255 0.47356 -0.06945 -0.03286 28 3PZ -0.21946 -0.13407 -0.19628 0.06489 -0.00379 29 4XX -0.02622 -0.53634 -0.56533 -0.94447 0.51684 30 4YY -0.33131 0.63584 0.46153 -1.05224 0.37317 31 4ZZ 0.30414 -0.06300 0.45697 -1.04496 0.48537 32 4XY 0.46281 -0.61638 0.65817 -0.02098 0.05131 33 4XZ -0.33866 0.22352 0.09798 -0.03281 -0.03478 34 4YZ 0.38312 -0.08914 -0.11959 0.01020 0.02396 35 5 H 1S 0.08063 0.00412 -0.28025 0.12925 -0.04275 36 2S -0.08356 -0.02662 0.05093 -0.20215 0.05214 37 6 C 1S 0.03916 -0.00740 -0.08247 -0.27060 -0.12126 38 2S -0.19971 -0.19009 0.32564 1.74547 0.83405 39 2PX 0.26801 0.43658 0.03962 0.00342 -0.16187 40 2PY 0.38794 0.31957 -0.13273 -0.03206 -0.11516 41 2PZ 0.09858 0.04773 -0.07240 -0.01084 -0.01626 42 3S -1.48480 0.11092 1.62114 0.75821 0.28260 43 3PX 0.58327 1.55988 0.41324 -0.02292 0.23335 44 3PY 0.57590 0.71255 -0.47356 -0.06945 0.03286 45 3PZ 0.21946 -0.13407 -0.19629 -0.06489 -0.00379 46 4XX -0.02622 0.53634 0.56533 -0.94447 -0.51685 47 4YY -0.33131 -0.63584 -0.46153 -1.05224 -0.37318 48 4ZZ 0.30414 0.06300 -0.45697 -1.04496 -0.48537 49 4XY -0.46281 -0.61638 0.65817 0.02098 0.05131 50 4XZ -0.33866 -0.22352 -0.09798 -0.03281 0.03478 51 4YZ -0.38312 -0.08914 -0.11960 -0.01020 0.02396 52 7 H 1S 0.08063 -0.00412 0.28025 0.12925 0.04275 53 2S -0.08356 0.02662 -0.05093 -0.20215 -0.05215 54 8 C 1S -0.04535 -0.02243 0.01540 -0.19062 -0.31238 55 2S 0.20899 0.21161 -0.16518 1.38335 2.00422 56 2PX 0.32596 0.32893 -0.12996 0.08244 -0.03332 57 2PY 0.40031 0.34125 -0.28107 0.07653 -0.01770 58 2PZ 0.04641 0.08140 -0.07845 0.00177 0.00252 59 3S 1.48601 1.26411 -0.66107 0.30197 1.14149 60 3PX 0.40987 0.18145 -0.45808 -0.24314 0.00502 61 3PY 0.71853 0.80481 -0.07311 -0.09424 0.01998 62 3PZ 0.11151 0.31918 0.02010 0.04273 -0.01208 63 4XX 0.22135 0.27203 0.39651 -0.75370 -1.25769 64 4YY 0.20793 0.00781 -0.47609 -0.75127 -1.22009 65 4ZZ -0.44494 -0.19384 0.06073 -0.74362 -1.20522 66 4XY 0.63406 0.56998 -0.13439 0.02948 -0.03872 67 4XZ -0.00751 0.15822 -0.11954 0.02001 -0.00726 68 4YZ -0.03800 0.06070 -0.27997 -0.01437 -0.00423 69 9 H 1S 0.09643 0.17118 0.22646 0.11855 0.09736 70 2S 0.03623 0.19138 0.02338 -0.13880 -0.26566 71 10 H 1S -0.12703 -0.12090 -0.22479 0.07315 0.12432 72 2S 0.03490 -0.00400 -0.02390 -0.25848 -0.27457 71 72 V V Eigenvalues -- 4.22487 4.45153 1 1 C 1S -0.27700 0.12390 2 2S 1.60188 -0.68811 3 2PX 0.15721 -0.15331 4 2PY -0.17984 0.23472 5 2PZ 0.02806 -0.06468 6 3S 1.61843 -1.01048 7 3PX -0.19858 0.07020 8 3PY 0.08909 -0.07945 9 3PZ 0.01859 0.02841 10 4XX -1.13823 0.53878 11 4YY -1.19455 0.71490 12 4ZZ -1.03221 0.43570 13 4XY 0.15945 -0.16977 14 4XZ -0.03150 0.03694 15 4YZ 0.03405 -0.10403 16 2 H 1S 0.06716 -0.07188 17 2S -0.32427 0.18656 18 3 H 1S 0.09561 -0.02141 19 2S -0.23578 0.16617 20 4 C 1S 0.21227 -0.31113 21 2S -1.13550 1.89149 22 2PX 0.17716 0.03012 23 2PY -0.21599 0.18542 24 2PZ 0.04396 -0.07346 25 3S -1.16441 1.88860 26 3PX -0.14209 -0.14528 27 3PY 0.21684 -0.15027 28 3PZ -0.07942 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-0.00056 0.00211 0.00026 53 2S -0.00243 0.00440 0.00000 0.00047 0.00005 54 8 C 1S 0.00000 -0.00006 0.00001 -0.00024 -0.00001 55 2S -0.00024 0.00061 -0.00049 0.00203 0.00014 56 2PX -0.00103 0.00219 -0.00040 0.00024 0.00002 57 2PY 0.00064 -0.00166 -0.00063 0.00148 0.00029 58 2PZ 0.00005 0.00013 0.00005 0.00029 0.00096 59 3S -0.00045 0.00057 -0.00088 0.00086 0.00006 60 3PX -0.00116 0.00107 -0.00034 -0.00003 0.00001 61 3PY 0.00039 -0.00115 -0.00027 0.00001 0.00005 62 3PZ -0.00008 0.00028 -0.00011 0.00005 0.00069 63 4XX 0.00008 -0.00028 -0.00001 0.00004 0.00000 64 4YY -0.00026 0.00013 0.00001 -0.00012 0.00001 65 4ZZ 0.00000 0.00001 0.00002 -0.00006 0.00000 66 4XY 0.00000 -0.00009 -0.00005 0.00004 0.00000 67 4XZ -0.00001 0.00002 0.00000 0.00000 0.00001 68 4YZ -0.00004 0.00004 0.00000 0.00000 0.00002 69 9 H 1S -0.00002 0.00015 0.00000 -0.00001 0.00000 70 2S -0.00052 0.00119 0.00017 -0.00011 0.00000 71 10 H 1S 0.00016 -0.00003 0.00000 0.00005 0.00000 72 2S 0.00117 -0.00058 0.00002 0.00007 0.00000 51 52 53 54 55 51 4YZ 0.00063 52 7 H 1S 0.00152 0.21871 53 2S 0.00027 0.11396 0.15814 54 8 C 1S -0.00001 0.00000 0.00030 2.05372 55 2S 0.00007 -0.00031 -0.00453 -0.01388 0.32030 56 2PX 0.00020 -0.00004 -0.00037 0.00000 0.00000 57 2PY 0.00001 -0.00075 -0.01003 0.00000 0.00000 58 2PZ 0.00126 -0.00009 -0.00094 0.00000 0.00000 59 3S 0.00000 -0.00405 -0.01430 -0.03022 0.21703 60 3PX 0.00000 -0.00025 -0.00059 0.00000 0.00000 61 3PY 0.00000 -0.00316 -0.01273 0.00000 0.00000 62 3PZ 0.00076 -0.00025 -0.00075 0.00000 0.00000 63 4XX -0.00005 -0.00002 -0.00059 -0.00163 0.00193 64 4YY 0.00004 0.00019 0.00124 -0.00149 -0.00054 65 4ZZ 0.00000 0.00001 0.00022 -0.00102 -0.00979 66 4XY 0.00000 -0.00001 -0.00010 0.00000 0.00000 67 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 68 4YZ -0.00001 0.00004 0.00012 0.00000 0.00000 69 9 H 1S 0.00004 0.00000 0.00048 -0.00211 0.03312 70 2S 0.00013 0.00052 0.00552 -0.00117 0.01576 71 10 H 1S 0.00000 -0.00002 -0.00126 -0.00212 0.03342 72 2S 0.00000 -0.00133 -0.00586 -0.00129 0.01749 56 57 58 59 60 56 2PX 0.41776 57 2PY 0.00000 0.40840 58 2PZ 0.00000 0.00000 0.34503 59 3S 0.00000 0.00000 0.00000 0.24049 60 3PX 0.09014 0.00000 0.00000 0.00000 0.06438 61 3PY 0.00000 0.08979 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.13011 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00174 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00009 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00653 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.01073 0.07401 0.01552 0.04041 0.00445 70 2S 0.00678 0.04399 0.00840 0.02037 0.00531 71 10 H 1S 0.09569 0.00041 0.00443 0.03445 0.05004 72 2S 0.05669 0.00035 0.00296 0.01441 0.04511 61 62 63 64 65 61 3PY 0.06616 62 3PZ 0.00000 0.15983 63 4XX 0.00000 0.00000 0.00164 64 4YY 0.00000 0.00000 -0.00031 0.00133 65 4ZZ 0.00000 0.00000 -0.00002 0.00008 0.00079 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.03827 0.00780 -0.00114 0.00387 -0.00046 70 2S 0.03472 0.00559 -0.00302 0.00409 0.00021 71 10 H 1S -0.00006 0.00188 0.00684 -0.00118 -0.00074 72 2S 0.00012 0.00231 0.00574 -0.00327 -0.00082 66 67 68 69 70 66 4XY 0.00075 67 4XZ 0.00000 0.00042 68 4YZ 0.00000 0.00000 0.00067 69 9 H 1S 0.00145 0.00022 0.00175 0.21495 70 2S 0.00029 0.00002 0.00030 0.10525 0.13748 71 10 H 1S 0.00007 0.00068 -0.00001 -0.00056 -0.00846 72 2S 0.00001 0.00011 -0.00001 -0.00863 -0.02559 71 72 71 10 H 1S 0.21579 72 2S 0.10672 0.13689 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70477 3 2PX 0.74801 4 2PY 0.73387 5 2PZ 0.59158 6 3S 0.57698 7 3PX 0.27995 8 3PY 0.26296 9 3PZ 0.42598 10 4XX 0.01204 11 4YY 0.00533 12 4ZZ -0.02121 13 4XY 0.00697 14 4XZ 0.00329 15 4YZ 0.00519 16 2 H 1S 0.53228 17 2S 0.32425 18 3 H 1S 0.53366 19 2S 0.32531 20 4 C 1S 1.99182 21 2S 0.71300 22 2PX 0.73762 23 2PY 0.74843 24 2PZ 0.58348 25 3S 0.49562 26 3PX 0.20127 27 3PY 0.22138 28 3PZ 0.38606 29 4XX 0.00212 30 4YY 0.00645 31 4ZZ -0.02097 32 4XY 0.01067 33 4XZ 0.00633 34 4YZ 0.00501 35 5 H 1S 0.53679 36 2S 0.33200 37 6 C 1S 1.99182 38 2S 0.71300 39 2PX 0.73762 40 2PY 0.74843 41 2PZ 0.58348 42 3S 0.49562 43 3PX 0.20127 44 3PY 0.22138 45 3PZ 0.38606 46 4XX 0.00212 47 4YY 0.00645 48 4ZZ -0.02097 49 4XY 0.01067 50 4XZ 0.00633 51 4YZ 0.00501 52 7 H 1S 0.53679 53 2S 0.33200 54 8 C 1S 1.99171 55 2S 0.70477 56 2PX 0.74801 57 2PY 0.73387 58 2PZ 0.59158 59 3S 0.57698 60 3PX 0.27995 61 3PY 0.26296 62 3PZ 0.42598 63 4XX 0.01204 64 4YY 0.00533 65 4ZZ -0.02121 66 4XY 0.00697 67 4XZ 0.00329 68 4YZ 0.00519 69 9 H 1S 0.53228 70 2S 0.32425 71 10 H 1S 0.53366 72 2S 0.32531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012644 0.369553 0.363719 0.677168 -0.051736 -0.039114 2 H 0.369553 0.562926 -0.043237 -0.035248 0.006527 -0.011481 3 H 0.363719 -0.043237 0.566125 -0.024134 -0.008466 0.005155 4 C 0.677168 -0.035248 -0.024134 4.771649 0.363326 0.428680 5 H -0.051736 0.006527 -0.008466 0.363326 0.604770 -0.047711 6 C -0.039114 -0.011481 0.005155 0.428680 -0.047711 4.771649 7 H 0.004870 0.000134 -0.000192 -0.047711 -0.002730 0.363326 8 C -0.015434 0.005619 0.000131 -0.039114 0.004870 0.677168 9 H 0.005619 0.001870 -0.000135 -0.011481 0.000134 -0.035248 10 H 0.000131 -0.000135 0.000004 0.005155 -0.000192 -0.024134 7 8 9 10 1 C 0.004870 -0.015434 0.005619 0.000131 2 H 0.000134 0.005619 0.001870 -0.000135 3 H -0.000192 0.000131 -0.000135 0.000004 4 C -0.047711 -0.039114 -0.011481 0.005155 5 H -0.002730 0.004870 0.000134 -0.000192 6 C 0.363326 0.677168 -0.035248 -0.024134 7 H 0.604770 -0.051736 0.006527 -0.008466 8 C -0.051736 5.012644 0.369553 0.363719 9 H 0.006527 0.369553 0.562926 -0.043237 10 H -0.008466 0.363719 -0.043237 0.566125 Mulliken charges: 1 1 C -0.327420 2 H 0.143471 3 H 0.141031 4 C -0.088290 5 H 0.131208 6 C -0.088290 7 H 0.131208 8 C -0.327420 9 H 0.143471 10 H 0.141030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042918 4 C 0.042918 6 C 0.042919 8 C -0.042919 Electronic spatial extent (au): = 303.9696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1404 Z= 0.0000 Tot= 0.1404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0114 YY= -22.9723 ZZ= -27.0086 XY= 0.0000 XZ= -0.7644 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3193 YY= 1.3585 ZZ= -2.6778 XY= 0.0000 XZ= -0.7644 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6618 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5845 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.1532 YYZ= 0.0000 XYZ= -1.9143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0315 YYYY= -89.2563 ZZZZ= -34.7259 XXXY= 0.0000 XXXZ= -5.9557 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.5506 ZZZY= 0.0000 XXYY= -62.5083 XXZZ= -57.8141 YYZZ= -20.9715 XXYZ= 0.0000 YYXZ= -0.2910 ZZXY= 0.0000 N-N= 1.053641487632D+02 E-N=-5.713367181890D+02 KE= 1.545787770987D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188199 15.875833 2 O -10.187896 15.882091 3 O -10.177183 15.878407 4 O -10.177182 15.878394 5 O -0.802236 1.537106 6 O -0.728996 1.604023 7 O -0.614730 1.370425 8 O -0.530980 1.279579 9 O -0.488344 0.965020 10 O -0.433750 1.297764 11 O -0.426899 1.148201 12 O -0.371807 1.179806 13 O -0.342699 1.219699 14 O -0.302038 1.048814 15 O -0.236625 1.124224 16 V -0.013439 1.245960 17 V 0.072105 1.345703 18 V 0.116727 0.936575 19 V 0.135363 0.986401 20 V 0.150976 0.948541 21 V 0.175449 1.058913 22 V 0.191965 1.318301 23 V 0.217763 0.991248 24 V 0.324585 1.209761 25 V 0.338801 1.448514 26 V 0.399293 1.324573 27 V 0.481001 1.540583 28 V 0.537737 1.962738 29 V 0.542435 1.669594 30 V 0.571106 2.087003 31 V 0.585680 1.991405 32 V 0.639627 1.603153 33 V 0.658762 2.256082 34 V 0.674663 2.254692 35 V 0.696457 2.307449 36 V 0.698697 2.370828 37 V 0.848213 2.645015 38 V 0.858235 2.700762 39 V 0.877455 2.806703 40 V 0.903731 2.717684 41 V 0.923481 1.902757 42 V 0.952394 2.680792 43 V 0.958686 2.588127 44 V 0.970785 2.758376 45 V 1.104482 2.294345 46 V 1.157112 2.280140 47 V 1.205959 2.281959 48 V 1.283289 2.412365 49 V 1.504084 2.694536 50 V 1.513982 2.673957 51 V 1.543501 2.669801 52 V 1.652973 2.780424 53 V 1.771296 2.928795 54 V 1.782474 3.094654 55 V 1.927785 3.302438 56 V 1.980100 3.283565 57 V 2.014695 3.365836 58 V 2.116871 3.501499 59 V 2.124976 3.365677 60 V 2.227888 3.633462 61 V 2.283061 3.613552 62 V 2.371568 3.676953 63 V 2.473582 3.920658 64 V 2.517788 3.968514 65 V 2.630493 4.113409 66 V 2.708904 4.689532 67 V 2.850259 4.794762 68 V 3.053152 4.890346 69 V 4.099576 10.138112 70 V 4.142570 10.107840 71 V 4.224873 10.085096 72 V 4.451525 10.020883 Total kinetic energy from orbitals= 1.545787770987D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007365316 -0.008689877 0.001229287 2 1 -0.002741206 -0.007155323 0.003363354 3 1 0.008058045 0.000033775 -0.001741871 4 6 -0.017649597 0.008071753 0.000254328 5 1 0.003118150 0.007739874 -0.002364693 6 6 0.017649894 0.008071290 -0.000253843 7 1 -0.003118164 0.007740016 0.002364312 8 6 -0.007365576 -0.008690052 -0.001228903 9 1 0.002741188 -0.007155264 -0.003363693 10 1 -0.008058050 0.000033808 0.001741721 ------------------------------------------------------------------- Cartesian Forces: Max 0.017649894 RMS 0.006934055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020460189 RMS 0.006200435 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 --- 0.01063 0.02125 0.02125 0.03126 0.03126 Eigenvalues --- 0.03126 0.03126 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.34851 0.36156 0.36156 0.36516 0.36516 Eigenvalues --- 0.36574 0.36574 0.61536 0.61536 RFO step: Lambda=-2.63699956D-03 EMin= 1.06286497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02823878 RMS(Int)= 0.00027886 Iteration 2 RMS(Cart)= 0.00037925 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00837 0.00000 0.02275 0.02275 2.05558 R2 2.03193 0.00823 0.00000 0.02234 0.02234 2.05427 R3 2.49745 0.02046 0.00000 0.03311 0.03311 2.53056 R4 2.03838 0.00864 0.00000 0.02371 0.02371 2.06210 R5 2.79217 -0.00195 0.00000 -0.00555 -0.00555 2.78662 R6 2.03838 0.00864 0.00000 0.02371 0.02371 2.06210 R7 2.49745 0.02046 0.00000 0.03311 0.03311 2.53056 R8 2.03283 0.00837 0.00000 0.02275 0.02275 2.05558 R9 2.03193 0.00823 0.00000 0.02234 0.02234 2.05427 A1 2.03788 -0.00026 0.00000 -0.00158 -0.00158 2.03630 A2 2.12693 -0.00035 0.00000 -0.00214 -0.00214 2.12479 A3 2.11831 0.00061 0.00000 0.00375 0.00375 2.12206 A4 2.07606 0.00035 0.00000 0.00206 0.00206 2.07812 A5 2.18690 -0.00009 0.00000 -0.00040 -0.00040 2.18650 A6 2.02004 -0.00026 0.00000 -0.00165 -0.00165 2.01839 A7 2.02004 -0.00026 0.00000 -0.00165 -0.00165 2.01839 A8 2.18690 -0.00009 0.00000 -0.00040 -0.00040 2.18650 A9 2.07606 0.00035 0.00000 0.00206 0.00206 2.07812 A10 2.12693 -0.00035 0.00000 -0.00214 -0.00214 2.12479 A11 2.11831 0.00061 0.00000 0.00375 0.00375 2.12206 A12 2.03788 -0.00026 0.00000 -0.00158 -0.00158 2.03630 D1 3.09163 -0.00006 0.00000 -0.00173 -0.00173 3.08991 D2 -0.02864 -0.00007 0.00000 -0.00211 -0.00211 -0.03076 D3 -0.03708 -0.00015 0.00000 -0.00437 -0.00437 -0.04145 D4 3.12583 -0.00016 0.00000 -0.00476 -0.00476 3.12107 D5 2.48092 0.00058 0.00000 0.04357 0.04357 2.52449 D6 -0.68136 0.00059 0.00000 0.04397 0.04397 -0.63739 D7 -0.63996 0.00057 0.00000 0.04315 0.04315 -0.59681 D8 2.48094 0.00058 0.00000 0.04355 0.04355 2.52449 D9 -0.02865 -0.00007 0.00000 -0.00211 -0.00211 -0.03076 D10 3.12582 -0.00016 0.00000 -0.00474 -0.00474 3.12107 D11 3.09165 -0.00006 0.00000 -0.00174 -0.00174 3.08990 D12 -0.03708 -0.00015 0.00000 -0.00437 -0.00437 -0.04145 Item Value Threshold Converged? Maximum Force 0.020460 0.000450 NO RMS Force 0.006200 0.000300 NO Maximum Displacement 0.059292 0.001800 NO RMS Displacement 0.028336 0.001200 NO Predicted change in Energy=-1.335803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266268 1.801679 -1.616520 2 1 0 -3.628079 0.859830 -1.210018 3 1 0 -2.203335 1.862099 -1.836185 4 6 0 -4.085825 2.839839 -1.825751 5 1 0 -3.668184 3.780085 -2.189432 6 6 0 -5.539930 2.839839 -1.580664 7 1 0 -5.957571 3.780085 -1.216983 8 6 0 -6.359487 1.801679 -1.789896 9 1 0 -5.997676 0.859831 -2.196402 10 1 0 -7.422420 1.862099 -1.570234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087764 0.000000 3 H 1.087074 1.851087 0.000000 4 C 1.339114 2.123463 2.121286 0.000000 5 H 2.098536 3.080382 2.439106 1.091215 0.000000 6 C 2.499720 2.777227 3.486278 1.474616 2.181306 7 H 3.364049 3.735568 4.261029 2.181306 2.487358 8 C 3.098074 2.946850 4.156848 2.499720 3.364049 9 H 2.946851 2.566699 3.940980 2.777227 3.735567 10 H 4.156849 3.940980 5.225857 3.486278 4.261029 6 7 8 9 10 6 C 0.000000 7 H 1.091215 0.000000 8 C 1.339114 2.098537 0.000000 9 H 2.123463 3.080382 1.087764 0.000000 10 H 2.121286 2.439107 1.087074 1.851087 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546444 -0.488396 0.089580 2 1 0 1.183874 -1.430244 0.495406 3 1 0 2.609786 -0.427976 -0.128097 4 6 0 0.727281 0.549764 -0.121184 5 1 0 1.145600 1.490010 -0.484084 6 6 0 -0.727281 0.549764 0.121184 7 1 0 -1.145600 1.490011 0.484083 8 6 0 -1.546444 -0.488396 -0.089579 9 1 0 -1.183874 -1.430244 -0.495407 10 1 0 -2.609787 -0.427976 0.128095 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5264827 5.5637419 4.5435757 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5296994757 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000349 0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386074. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986369265 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381732 0.000259814 -0.000673441 2 1 -0.000103999 0.000524186 0.000010632 3 1 -0.000482441 0.000105431 -0.000025770 4 6 -0.002263266 -0.000602143 0.000545214 5 1 0.000456784 -0.000287357 0.000701210 6 6 0.002263303 -0.000601997 -0.000545305 7 1 -0.000456841 -0.000287389 -0.000701106 8 6 -0.000381763 0.000259888 0.000673236 9 1 0.000104023 0.000524152 -0.000010517 10 1 0.000482467 0.000105413 0.000025848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263303 RMS 0.000719352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075801 RMS 0.000544440 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.34D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4371D-01 Trust test= 9.61D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01020 0.02127 0.02127 0.03120 0.03126 Eigenvalues --- 0.03126 0.03127 0.15960 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21994 0.22001 Eigenvalues --- 0.33947 0.36156 0.36259 0.36516 0.36544 Eigenvalues --- 0.36574 0.38299 0.61536 0.64293 RFO step: Lambda=-9.68302211D-05 EMin= 1.01959332D-02 Quartic linear search produced a step of -0.01238. Iteration 1 RMS(Cart)= 0.02006001 RMS(Int)= 0.00017404 Iteration 2 RMS(Cart)= 0.00024508 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 -0.00042 -0.00028 -0.00016 -0.00044 2.05514 R2 2.05427 -0.00046 -0.00028 -0.00030 -0.00057 2.05370 R3 2.53056 -0.00092 -0.00041 -0.00007 -0.00048 2.53008 R4 2.06210 -0.00031 -0.00029 0.00017 -0.00012 2.06197 R5 2.78662 -0.00208 0.00007 -0.00611 -0.00605 2.78057 R6 2.06210 -0.00031 -0.00029 0.00017 -0.00012 2.06197 R7 2.53056 -0.00092 -0.00041 -0.00007 -0.00048 2.53008 R8 2.05558 -0.00042 -0.00028 -0.00016 -0.00044 2.05514 R9 2.05427 -0.00046 -0.00028 -0.00030 -0.00057 2.05370 A1 2.03630 0.00031 0.00002 0.00186 0.00188 2.03818 A2 2.12479 -0.00029 0.00003 -0.00189 -0.00186 2.12293 A3 2.12206 -0.00002 -0.00005 0.00001 -0.00004 2.12202 A4 2.07812 -0.00073 -0.00003 -0.00412 -0.00414 2.07398 A5 2.18650 0.00039 0.00000 0.00172 0.00172 2.18822 A6 2.01839 0.00034 0.00002 0.00235 0.00237 2.02076 A7 2.01839 0.00034 0.00002 0.00235 0.00237 2.02076 A8 2.18650 0.00039 0.00000 0.00172 0.00172 2.18822 A9 2.07812 -0.00073 -0.00003 -0.00412 -0.00414 2.07398 A10 2.12479 -0.00029 0.00003 -0.00189 -0.00186 2.12293 A11 2.12206 -0.00002 -0.00005 0.00001 -0.00004 2.12202 A12 2.03630 0.00031 0.00002 0.00186 0.00188 2.03818 D1 3.08991 -0.00017 0.00002 -0.00611 -0.00608 3.08382 D2 -0.03076 -0.00012 0.00003 -0.00315 -0.00312 -0.03388 D3 -0.04145 -0.00009 0.00005 -0.00366 -0.00360 -0.04505 D4 3.12107 -0.00003 0.00006 -0.00070 -0.00064 3.12043 D5 2.52449 0.00043 -0.00054 0.04071 0.04017 2.56466 D6 -0.63739 0.00036 -0.00054 0.03777 0.03722 -0.60018 D7 -0.59681 0.00049 -0.00053 0.04365 0.04312 -0.55369 D8 2.52449 0.00043 -0.00054 0.04071 0.04017 2.56466 D9 -0.03076 -0.00012 0.00003 -0.00315 -0.00312 -0.03388 D10 3.12107 -0.00003 0.00006 -0.00070 -0.00064 3.12043 D11 3.08990 -0.00017 0.00002 -0.00610 -0.00608 3.08382 D12 -0.04145 -0.00009 0.00005 -0.00366 -0.00360 -0.04505 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.054095 0.001800 NO RMS Displacement 0.020043 0.001200 NO Predicted change in Energy=-4.968260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269959 1.799343 -1.624874 2 1 0 -3.637057 0.852492 -1.235725 3 1 0 -2.205886 1.862125 -1.836719 4 6 0 -4.086532 2.842223 -1.820204 5 1 0 -3.660702 3.787350 -2.160806 6 6 0 -5.539223 2.842222 -1.586212 7 1 0 -5.965053 3.787349 -1.245608 8 6 0 -6.355796 1.799343 -1.781544 9 1 0 -5.988698 0.852493 -2.170694 10 1 0 -7.419869 1.862125 -1.569698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087532 0.000000 3 H 1.086771 1.851703 0.000000 4 C 1.338858 2.121950 2.120776 0.000000 5 H 2.095728 3.077292 2.434751 1.091149 0.000000 6 C 2.497729 2.774906 3.483459 1.471416 2.179970 7 H 3.370392 3.746071 4.264650 2.179970 2.479440 8 C 3.089811 2.930186 4.150752 2.497729 3.370392 9 H 2.930186 2.530688 3.929449 2.774906 3.746072 10 H 4.150752 3.929449 5.220816 3.483459 4.264650 6 7 8 9 10 6 C 0.000000 7 H 1.091149 0.000000 8 C 1.338858 2.095728 0.000000 9 H 2.121950 3.077292 1.087532 0.000000 10 H 2.120776 2.434751 1.086771 1.851703 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542578 -0.490748 0.084783 2 1 0 1.173856 -1.437598 0.472395 3 1 0 2.607527 -0.427965 -0.122612 4 6 0 0.726829 0.552132 -0.113959 5 1 0 1.154078 1.497259 -0.452779 6 6 0 -0.726829 0.552132 0.113959 7 1 0 -1.154078 1.497259 0.452780 8 6 0 -1.542578 -0.490747 -0.084783 9 1 0 -1.173856 -1.437598 -0.472395 10 1 0 -2.607527 -0.427966 0.122613 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4928146 5.5946705 4.5489291 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6224844251 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.55D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000371 0.000000 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386074. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986442461 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405590 -0.000072630 -0.000278356 2 1 0.000120038 0.000206120 -0.000050497 3 1 -0.000349629 0.000015502 0.000006355 4 6 -0.000614241 0.000094717 0.000275510 5 1 0.000089519 -0.000243700 0.000380785 6 6 0.000614250 0.000094707 -0.000275485 7 1 -0.000089519 -0.000243698 -0.000380810 8 6 -0.000405591 -0.000072653 0.000278398 9 1 -0.000120041 0.000206127 0.000050474 10 1 0.000349624 0.000015509 -0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614250 RMS 0.000271271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534602 RMS 0.000243546 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.32D-05 DEPred=-4.97D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 5.7805D-01 2.4547D-01 Trust test= 1.47D+00 RLast= 8.18D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00502 0.02124 0.02138 0.03102 0.03126 Eigenvalues --- 0.03126 0.03145 0.15626 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16507 0.21640 0.22001 Eigenvalues --- 0.35834 0.36156 0.36349 0.36516 0.36574 Eigenvalues --- 0.36701 0.37494 0.61536 0.64617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.70121521D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97180 -0.97180 Iteration 1 RMS(Cart)= 0.02812577 RMS(Int)= 0.00035355 Iteration 2 RMS(Cart)= 0.00055065 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05514 -0.00024 -0.00043 -0.00022 -0.00065 2.05449 R2 2.05370 -0.00034 -0.00056 -0.00070 -0.00125 2.05245 R3 2.53008 -0.00006 -0.00047 0.00127 0.00080 2.53087 R4 2.06197 -0.00029 -0.00012 -0.00075 -0.00087 2.06110 R5 2.78057 -0.00040 -0.00588 0.00216 -0.00371 2.77686 R6 2.06197 -0.00030 -0.00012 -0.00075 -0.00087 2.06110 R7 2.53008 -0.00006 -0.00047 0.00127 0.00080 2.53087 R8 2.05514 -0.00024 -0.00043 -0.00022 -0.00065 2.05449 R9 2.05370 -0.00034 -0.00056 -0.00070 -0.00125 2.05245 A1 2.03818 0.00001 0.00183 -0.00133 0.00049 2.03867 A2 2.12293 0.00008 -0.00181 0.00240 0.00059 2.12352 A3 2.12202 -0.00010 -0.00004 -0.00104 -0.00108 2.12093 A4 2.07398 -0.00045 -0.00403 -0.00141 -0.00544 2.06854 A5 2.18822 0.00053 0.00168 0.00349 0.00517 2.19339 A6 2.02076 -0.00009 0.00230 -0.00204 0.00026 2.02102 A7 2.02076 -0.00009 0.00230 -0.00204 0.00026 2.02102 A8 2.18822 0.00053 0.00168 0.00349 0.00517 2.19339 A9 2.07398 -0.00045 -0.00403 -0.00141 -0.00544 2.06854 A10 2.12293 0.00008 -0.00181 0.00240 0.00059 2.12352 A11 2.12202 -0.00010 -0.00004 -0.00104 -0.00108 2.12093 A12 2.03818 0.00001 0.00183 -0.00133 0.00049 2.03867 D1 3.08382 -0.00003 -0.00591 0.00250 -0.00341 3.08041 D2 -0.03388 -0.00004 -0.00304 0.00009 -0.00294 -0.03683 D3 -0.04505 -0.00004 -0.00350 0.00001 -0.00349 -0.04854 D4 3.12043 -0.00004 -0.00062 -0.00239 -0.00302 3.11741 D5 2.56466 0.00024 0.03903 0.01574 0.05477 2.61943 D6 -0.60018 0.00024 0.03617 0.01807 0.05424 -0.54594 D7 -0.55369 0.00025 0.04190 0.01339 0.05530 -0.49839 D8 2.56466 0.00024 0.03904 0.01573 0.05477 2.61943 D9 -0.03388 -0.00004 -0.00303 0.00009 -0.00294 -0.03683 D10 3.12043 -0.00004 -0.00063 -0.00239 -0.00302 3.11741 D11 3.08382 -0.00003 -0.00591 0.00249 -0.00341 3.08041 D12 -0.04505 -0.00004 -0.00350 0.00001 -0.00349 -0.04854 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.077127 0.001800 NO RMS Displacement 0.028156 0.001200 NO Predicted change in Energy=-3.416349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270538 1.796703 -1.635169 2 1 0 -3.639926 0.840114 -1.273962 3 1 0 -2.205450 1.866234 -1.836125 4 6 0 -4.086083 2.844408 -1.810871 5 1 0 -3.652063 3.796074 -2.119993 6 6 0 -5.539672 2.844408 -1.595544 7 1 0 -5.973692 3.796073 -1.286422 8 6 0 -6.355217 1.796703 -1.771248 9 1 0 -5.985829 0.840115 -2.132457 10 1 0 -7.420306 1.866234 -1.570293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087189 0.000000 3 H 1.086108 1.851127 0.000000 4 C 1.339280 2.122386 2.119963 0.000000 5 H 2.092391 3.074673 2.428488 1.090686 0.000000 6 C 2.499645 2.780224 3.483066 1.469452 2.178023 7 H 3.380259 3.766207 4.269205 2.178023 2.466740 8 C 3.087679 2.921499 4.150857 2.499645 3.380259 9 H 2.921499 2.498054 3.928358 2.780224 3.766206 10 H 4.150857 3.928359 5.221627 3.483066 4.269204 6 7 8 9 10 6 C 0.000000 7 H 1.090686 0.000000 8 C 1.339280 2.092391 0.000000 9 H 2.122386 3.074673 1.087189 0.000000 10 H 2.119963 2.428488 1.086108 1.851127 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541881 -0.493236 0.077746 2 1 0 1.170226 -1.449825 0.436622 3 1 0 2.608213 -0.423705 -0.116502 4 6 0 0.727458 0.554469 -0.103087 5 1 0 1.163415 1.506134 -0.409471 6 6 0 -0.727458 0.554469 0.103087 7 1 0 -1.163415 1.506134 0.409470 8 6 0 -1.541881 -0.493236 -0.077746 9 1 0 -1.170226 -1.449825 -0.436622 10 1 0 -2.608213 -0.423705 0.116502 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4826807 5.6085649 4.5390394 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6396876105 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386074. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986480714 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266613 0.000094061 -0.000038863 2 1 0.000145485 -0.000104998 -0.000061516 3 1 0.000038993 0.000010399 0.000073488 4 6 0.000622193 -0.000015919 -0.000022873 5 1 -0.000158086 0.000016447 -0.000003863 6 6 -0.000622213 -0.000015898 0.000022832 7 1 0.000158092 0.000016441 0.000003897 8 6 0.000266624 0.000094075 0.000038825 9 1 -0.000145485 -0.000105003 0.000061543 10 1 -0.000038990 0.000010394 -0.000073469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622213 RMS 0.000189321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385733 RMS 0.000137147 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.83D-05 DEPred=-3.42D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.7805D-01 3.3162D-01 Trust test= 1.12D+00 RLast= 1.11D-01 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00411 0.02121 0.02135 0.03126 0.03126 Eigenvalues --- 0.03142 0.03226 0.15737 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.17294 0.21155 0.22001 Eigenvalues --- 0.36156 0.36194 0.36516 0.36516 0.36574 Eigenvalues --- 0.37259 0.37997 0.61536 0.65079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.46642171D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35134 -0.60177 0.25043 Iteration 1 RMS(Cart)= 0.00837643 RMS(Int)= 0.00003354 Iteration 2 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00002 -0.00012 0.00017 0.00005 2.05454 R2 2.05245 0.00003 -0.00030 0.00030 0.00001 2.05245 R3 2.53087 -0.00005 0.00040 -0.00044 -0.00004 2.53084 R4 2.06110 -0.00005 -0.00028 0.00010 -0.00018 2.06092 R5 2.77686 0.00039 0.00021 0.00030 0.00051 2.77737 R6 2.06110 -0.00005 -0.00028 0.00010 -0.00018 2.06092 R7 2.53087 -0.00005 0.00040 -0.00044 -0.00004 2.53084 R8 2.05449 0.00002 -0.00012 0.00017 0.00005 2.05454 R9 2.05245 0.00003 -0.00030 0.00030 0.00001 2.05245 A1 2.03867 -0.00013 -0.00030 -0.00055 -0.00084 2.03783 A2 2.12352 0.00023 0.00067 0.00108 0.00175 2.12527 A3 2.12093 -0.00010 -0.00037 -0.00054 -0.00091 2.12002 A4 2.06854 0.00004 -0.00087 0.00065 -0.00022 2.06832 A5 2.19339 0.00023 0.00138 0.00053 0.00192 2.19531 A6 2.02102 -0.00027 -0.00050 -0.00120 -0.00170 2.01932 A7 2.02102 -0.00027 -0.00050 -0.00120 -0.00170 2.01932 A8 2.19339 0.00023 0.00138 0.00053 0.00192 2.19531 A9 2.06854 0.00004 -0.00087 0.00065 -0.00022 2.06832 A10 2.12352 0.00023 0.00067 0.00108 0.00175 2.12527 A11 2.12093 -0.00010 -0.00037 -0.00054 -0.00091 2.12002 A12 2.03867 -0.00013 -0.00030 -0.00055 -0.00084 2.03783 D1 3.08041 0.00006 0.00032 0.00116 0.00148 3.08189 D2 -0.03683 0.00006 -0.00025 0.00208 0.00183 -0.03500 D3 -0.04854 0.00007 -0.00032 0.00259 0.00227 -0.04627 D4 3.11741 0.00007 -0.00090 0.00351 0.00261 3.12002 D5 2.61943 0.00004 0.00918 0.00470 0.01389 2.63331 D6 -0.54594 0.00005 0.00974 0.00383 0.01357 -0.53237 D7 -0.49839 0.00004 0.00863 0.00557 0.01420 -0.48419 D8 2.61943 0.00004 0.00918 0.00470 0.01389 2.63331 D9 -0.03683 0.00006 -0.00025 0.00208 0.00183 -0.03500 D10 3.11741 0.00007 -0.00090 0.00350 0.00261 3.12002 D11 3.08041 0.00006 0.00032 0.00117 0.00149 3.08189 D12 -0.04854 0.00007 -0.00032 0.00259 0.00227 -0.04627 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.023274 0.001800 NO RMS Displacement 0.008382 0.001200 NO Predicted change in Energy=-2.809886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269648 1.796044 -1.638163 2 1 0 -3.637677 0.835434 -1.286278 3 1 0 -2.203837 1.869485 -1.833848 4 6 0 -4.085620 2.844254 -1.808647 5 1 0 -3.651401 3.798316 -2.109658 6 6 0 -5.540135 2.844254 -1.597769 7 1 0 -5.974354 3.798315 -1.296756 8 6 0 -6.356107 1.796044 -1.768255 9 1 0 -5.988079 0.835435 -2.120141 10 1 0 -7.421918 1.869485 -1.572568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087216 0.000000 3 H 1.086112 1.850673 0.000000 4 C 1.339261 2.123412 2.119414 0.000000 5 H 2.092161 3.075193 2.427323 1.090591 0.000000 6 C 2.501097 2.784193 3.483789 1.469722 2.177058 7 H 3.382467 3.773438 4.269151 2.177058 2.461082 8 C 3.089200 2.923173 4.153437 2.501097 3.382467 9 H 2.923172 2.493936 3.933409 2.784193 3.773438 10 H 4.153437 3.933409 5.224618 3.483789 4.269151 6 7 8 9 10 6 C 0.000000 7 H 1.090591 0.000000 8 C 1.339261 2.092161 0.000000 9 H 2.123412 3.075193 1.087216 0.000000 10 H 2.119414 2.427323 1.086112 1.850673 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542751 -0.493624 0.075549 2 1 0 1.172336 -1.454233 0.424922 3 1 0 2.609869 -0.420183 -0.112877 4 6 0 0.727958 0.554586 -0.100486 5 1 0 1.164216 1.508648 -0.398535 6 6 0 -0.727958 0.554586 0.100486 7 1 0 -1.164216 1.508647 0.398536 8 6 0 -1.542751 -0.493624 -0.075549 9 1 0 -1.172336 -1.454234 -0.424921 10 1 0 -2.609869 -0.420183 0.112878 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4944654 5.6053017 4.5325135 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6202615779 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4386074. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.986485001 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123958 0.000096309 0.000007266 2 1 0.000059431 -0.000036151 -0.000026210 3 1 0.000031881 -0.000026782 0.000003727 4 6 0.000350402 -0.000048074 0.000051472 5 1 -0.000077306 0.000014716 -0.000017413 6 6 -0.000350406 -0.000048118 -0.000051432 7 1 0.000077317 0.000014726 0.000017374 8 6 0.000123964 0.000096293 -0.000007206 9 1 -0.000059436 -0.000036142 0.000026173 10 1 -0.000031887 -0.000026777 -0.000003752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350406 RMS 0.000105263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235280 RMS 0.000065528 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= -4.29D-06 DEPred=-2.81D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.7805D-01 8.6392D-02 Trust test= 1.53D+00 RLast= 2.88D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00377 0.02121 0.02159 0.03029 0.03126 Eigenvalues --- 0.03126 0.03202 0.14755 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.19788 0.22001 Eigenvalues --- 0.34993 0.36156 0.36234 0.36516 0.36574 Eigenvalues --- 0.36609 0.37497 0.61536 0.65154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.37620751D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34041 -0.25105 -0.22789 0.13852 Iteration 1 RMS(Cart)= 0.00306589 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00000 0.00002 -0.00001 0.00001 2.05455 R2 2.05245 0.00003 -0.00003 0.00013 0.00010 2.05255 R3 2.53084 -0.00005 0.00013 -0.00027 -0.00015 2.53069 R4 2.06092 -0.00001 -0.00012 0.00005 -0.00007 2.06084 R5 2.77737 0.00024 0.00068 0.00009 0.00076 2.77814 R6 2.06092 -0.00001 -0.00012 0.00005 -0.00007 2.06084 R7 2.53084 -0.00005 0.00013 -0.00027 -0.00015 2.53069 R8 2.05454 0.00000 0.00002 -0.00001 0.00001 2.05455 R9 2.05245 0.00003 -0.00003 0.00013 0.00010 2.05255 A1 2.03783 -0.00007 -0.00050 -0.00014 -0.00064 2.03719 A2 2.12527 0.00008 0.00091 -0.00006 0.00085 2.12611 A3 2.12002 -0.00001 -0.00040 0.00020 -0.00020 2.11982 A4 2.06832 0.00003 0.00001 0.00019 0.00021 2.06852 A5 2.19531 0.00010 0.00088 0.00009 0.00097 2.19627 A6 2.01932 -0.00013 -0.00088 -0.00027 -0.00115 2.01816 A7 2.01932 -0.00013 -0.00088 -0.00027 -0.00115 2.01816 A8 2.19531 0.00010 0.00088 0.00009 0.00097 2.19627 A9 2.06832 0.00003 0.00001 0.00019 0.00021 2.06852 A10 2.12527 0.00008 0.00091 -0.00006 0.00085 2.12611 A11 2.12002 -0.00001 -0.00040 0.00020 -0.00020 2.11982 A12 2.03783 -0.00007 -0.00050 -0.00014 -0.00064 2.03719 D1 3.08189 0.00003 0.00104 0.00048 0.00152 3.08341 D2 -0.03500 0.00001 0.00079 -0.00015 0.00064 -0.03436 D3 -0.04627 0.00001 0.00096 -0.00011 0.00085 -0.04543 D4 3.12002 -0.00001 0.00071 -0.00074 -0.00003 3.11999 D5 2.63331 0.00001 0.00406 0.00038 0.00443 2.63775 D6 -0.53237 0.00002 0.00431 0.00099 0.00530 -0.52707 D7 -0.48419 -0.00001 0.00380 -0.00024 0.00356 -0.48063 D8 2.63331 0.00001 0.00406 0.00037 0.00443 2.63775 D9 -0.03500 0.00001 0.00079 -0.00015 0.00064 -0.03436 D10 3.12002 -0.00001 0.00071 -0.00073 -0.00003 3.11999 D11 3.08189 0.00003 0.00104 0.00047 0.00152 3.08341 D12 -0.04627 0.00001 0.00096 -0.00011 0.00085 -0.04543 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008438 0.001800 NO RMS Displacement 0.003068 0.001200 NO Predicted change in Energy=-5.604943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268982 1.795947 -1.638891 2 1 0 -3.636193 0.833659 -1.290743 3 1 0 -2.202936 1.870710 -1.833070 4 6 0 -4.085256 2.844121 -1.807542 5 1 0 -3.651484 3.799096 -2.106150 6 6 0 -5.540499 2.844120 -1.598874 7 1 0 -5.974271 3.799096 -1.300264 8 6 0 -6.356773 1.795947 -1.767527 9 1 0 -5.989562 0.833659 -2.115676 10 1 0 -7.422820 1.870710 -1.573347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087221 0.000000 3 H 1.086163 1.850358 0.000000 4 C 1.339184 2.123840 2.119271 0.000000 5 H 2.092187 3.075539 2.427249 1.090552 0.000000 6 C 2.502010 2.786266 3.484495 1.470127 2.176622 7 H 3.383173 3.776310 4.269136 2.176622 2.458615 8 C 3.090469 2.924872 4.155027 2.502010 3.383173 9 H 2.924872 2.493764 3.936227 2.786266 3.776310 10 H 4.155027 3.936227 5.226341 3.484495 4.269136 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 C 1.339184 2.092187 0.000000 9 H 2.123840 3.075539 1.087221 0.000000 10 H 2.119271 2.427249 1.086163 1.850358 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543421 -0.493644 0.074842 2 1 0 1.173845 -1.455933 0.420479 3 1 0 2.610767 -0.418881 -0.112065 4 6 0 0.728316 0.554529 -0.099371 5 1 0 1.164114 1.509504 -0.395015 6 6 0 -0.728316 0.554529 0.099371 7 1 0 -1.164114 1.509504 0.395015 8 6 0 -1.543421 -0.493644 -0.074842 9 1 0 -1.173845 -1.455933 -0.420479 10 1 0 -2.610767 -0.418881 0.112064 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5031233 5.6017778 4.5288536 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6058471242 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386074. 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(RB3LYP) = -155.986485588 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009882 0.000026475 -0.000014948 2 1 0.000000014 -0.000002610 0.000007852 3 1 0.000002395 -0.000010080 0.000005559 4 6 0.000019796 -0.000023938 -0.000009977 5 1 -0.000005952 0.000010147 0.000005461 6 6 -0.000019796 -0.000023924 0.000009962 7 1 0.000005949 0.000010144 -0.000005447 8 6 0.000009881 0.000026481 0.000014930 9 1 -0.000000012 -0.000002612 -0.000007840 10 1 -0.000002394 -0.000010082 -0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026481 RMS 0.000012808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015553 RMS 0.000007836 Search for a local minimum. Step number 6 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 6 DE= -5.87D-07 DEPred=-5.60D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.72D-03 DXMaxT set to 3.44D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00350 0.02122 0.02197 0.02992 0.03126 Eigenvalues --- 0.03126 0.03247 0.13056 0.15945 0.15998 Eigenvalues --- 0.16000 0.16000 0.16176 0.19963 0.22001 Eigenvalues --- 0.33471 0.36156 0.36251 0.36516 0.36574 Eigenvalues --- 0.36604 0.37670 0.61536 0.65217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96961 0.05478 -0.03993 0.02522 -0.00968 Iteration 1 RMS(Cart)= 0.00019370 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 0.00000 0.00001 0.00001 0.00001 2.05456 R2 2.05255 0.00000 0.00001 -0.00001 0.00000 2.05256 R3 2.53069 -0.00002 -0.00001 -0.00001 -0.00003 2.53066 R4 2.06084 0.00001 0.00001 0.00000 0.00001 2.06086 R5 2.77814 0.00001 -0.00001 0.00005 0.00004 2.77818 R6 2.06084 0.00001 0.00001 0.00000 0.00001 2.06086 R7 2.53069 -0.00002 -0.00001 -0.00001 -0.00003 2.53066 R8 2.05455 0.00000 0.00001 0.00001 0.00001 2.05456 R9 2.05255 0.00000 0.00001 -0.00001 0.00000 2.05256 A1 2.03719 -0.00001 0.00001 -0.00006 -0.00006 2.03713 A2 2.12611 -0.00001 -0.00001 -0.00003 -0.00004 2.12607 A3 2.11982 0.00002 0.00000 0.00010 0.00010 2.11992 A4 2.06852 0.00001 0.00003 0.00005 0.00008 2.06861 A5 2.19627 0.00000 -0.00005 0.00002 -0.00003 2.19625 A6 2.01816 -0.00001 0.00001 -0.00007 -0.00006 2.01810 A7 2.01816 -0.00001 0.00001 -0.00007 -0.00006 2.01810 A8 2.19627 0.00000 -0.00005 0.00002 -0.00003 2.19625 A9 2.06852 0.00001 0.00003 0.00005 0.00008 2.06861 A10 2.12611 -0.00001 -0.00001 -0.00003 -0.00004 2.12607 A11 2.11982 0.00002 0.00000 0.00010 0.00010 2.11992 A12 2.03719 -0.00001 0.00001 -0.00006 -0.00006 2.03713 D1 3.08341 -0.00001 -0.00002 -0.00026 -0.00028 3.08313 D2 -0.03436 0.00000 0.00004 -0.00010 -0.00006 -0.03442 D3 -0.04543 0.00000 0.00005 -0.00010 -0.00005 -0.04547 D4 3.11999 0.00001 0.00011 0.00006 0.00017 3.12016 D5 2.63775 0.00000 -0.00026 0.00004 -0.00021 2.63753 D6 -0.52707 -0.00001 -0.00031 -0.00011 -0.00042 -0.52749 D7 -0.48063 0.00000 -0.00020 0.00020 -0.00001 -0.48063 D8 2.63775 0.00000 -0.00026 0.00004 -0.00021 2.63753 D9 -0.03436 0.00000 0.00004 -0.00010 -0.00006 -0.03442 D10 3.11999 0.00001 0.00011 0.00006 0.00017 3.12016 D11 3.08341 -0.00001 -0.00002 -0.00026 -0.00028 3.08314 D12 -0.04543 0.00000 0.00005 -0.00010 -0.00005 -0.04547 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-9.195615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7223 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8173 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4566 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5177 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8372 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6322 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6322 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8372 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5177 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8173 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.4566 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7223 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 176.6665 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.9685 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -2.6027 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7623 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 151.1317 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -30.1987 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -27.5379 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 151.1317 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -1.9685 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 178.7624 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 176.6664 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -2.6027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268982 1.795947 -1.638891 2 1 0 -3.636193 0.833659 -1.290743 3 1 0 -2.202936 1.870710 -1.833070 4 6 0 -4.085256 2.844121 -1.807542 5 1 0 -3.651484 3.799096 -2.106150 6 6 0 -5.540499 2.844120 -1.598874 7 1 0 -5.974271 3.799096 -1.300264 8 6 0 -6.356773 1.795947 -1.767527 9 1 0 -5.989562 0.833659 -2.115676 10 1 0 -7.422820 1.870710 -1.573347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087221 0.000000 3 H 1.086163 1.850358 0.000000 4 C 1.339184 2.123840 2.119271 0.000000 5 H 2.092187 3.075539 2.427249 1.090552 0.000000 6 C 2.502010 2.786266 3.484495 1.470127 2.176622 7 H 3.383173 3.776310 4.269136 2.176622 2.458615 8 C 3.090469 2.924872 4.155027 2.502010 3.383173 9 H 2.924872 2.493764 3.936227 2.786266 3.776310 10 H 4.155027 3.936227 5.226341 3.484495 4.269136 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 C 1.339184 2.092187 0.000000 9 H 2.123840 3.075539 1.087221 0.000000 10 H 2.119271 2.427249 1.086163 1.850358 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543421 -0.493644 0.074842 2 1 0 1.173845 -1.455933 0.420479 3 1 0 2.610767 -0.418881 -0.112065 4 6 0 0.728316 0.554529 -0.099371 5 1 0 1.164114 1.509504 -0.395015 6 6 0 -0.728316 0.554529 0.099371 7 1 0 -1.164114 1.509504 0.395015 8 6 0 -1.543421 -0.493644 -0.074842 9 1 0 -1.173845 -1.455933 -0.420479 10 1 0 -2.610767 -0.418881 0.112064 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5031233 5.6017778 4.5288536 ********************************************************************** 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) (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 -- -10.19208 -10.19177 -10.18238 -10.18237 -0.79920 Alpha occ. eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 Alpha occ. eigenvalues -- -0.42100 -0.36647 -0.34624 -0.30650 -0.23113 Alpha virt. eigenvalues -- -0.02283 0.07820 0.10960 0.12610 0.15054 Alpha virt. eigenvalues -- 0.17870 0.19167 0.21234 0.31479 0.33947 Alpha virt. eigenvalues -- 0.40636 0.47806 0.53658 0.53662 0.57683 Alpha virt. eigenvalues -- 0.58843 0.63462 0.65091 0.67630 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83960 0.85451 0.87351 0.89353 Alpha virt. eigenvalues -- 0.93730 0.95494 0.96272 0.97048 1.08782 Alpha virt. eigenvalues -- 1.16196 1.23251 1.26393 1.50600 1.50685 Alpha virt. eigenvalues -- 1.51653 1.65532 1.75899 1.78411 1.90261 Alpha virt. eigenvalues -- 1.96171 2.00442 2.10575 2.12788 2.21916 Alpha virt. eigenvalues -- 2.25632 2.33121 2.48130 2.51928 2.58970 Alpha virt. eigenvalues -- 2.67186 2.84731 3.04566 4.08050 4.13622 Alpha virt. eigenvalues -- 4.21513 4.45702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19208 -10.19177 -10.18238 -10.18237 -0.79920 1 1 C 1S 0.03008 0.03143 -0.70058 0.70198 -0.09245 2 2S 0.00100 0.00127 -0.03479 0.03486 0.17659 3 2PX 0.00022 0.00010 0.00005 0.00001 -0.05238 4 2PY -0.00021 -0.00020 -0.00003 0.00004 0.05341 5 2PZ -0.00001 0.00007 0.00002 -0.00003 -0.00773 6 3S 0.00317 0.00338 0.00968 -0.00937 0.12959 7 3PX -0.00137 -0.00122 -0.00064 0.00038 -0.00802 8 3PY 0.00100 0.00059 0.00078 -0.00055 0.00469 9 3PZ 0.00006 -0.00010 -0.00013 0.00010 -0.00110 10 4XX -0.00041 -0.00044 0.00660 -0.00664 0.00241 11 4YY -0.00044 -0.00060 0.00658 -0.00658 0.00248 12 4ZZ -0.00044 -0.00035 0.00686 -0.00690 -0.00912 13 4XY 0.00000 0.00007 0.00010 -0.00013 -0.00469 14 4XZ -0.00002 0.00000 0.00002 -0.00002 -0.00072 15 4YZ 0.00000 0.00007 0.00009 -0.00010 -0.00343 16 2 H 1S -0.00014 -0.00006 0.00020 -0.00025 0.04594 17 2S -0.00012 -0.00037 -0.00147 0.00157 0.00884 18 3 H 1S -0.00003 -0.00004 0.00024 -0.00023 0.04097 19 2S 0.00036 0.00003 -0.00147 0.00160 0.00729 20 4 C 1S 0.70125 0.70139 0.03172 -0.03047 -0.13459 21 2S 0.03469 0.03503 0.00186 -0.00194 0.26113 22 2PX 0.00009 -0.00032 0.00019 -0.00016 -0.02563 23 2PY 0.00000 -0.00008 -0.00023 0.00028 -0.04161 24 2PZ 0.00001 0.00008 0.00005 -0.00005 0.01350 25 3S -0.00774 -0.01359 -0.00374 0.00343 0.17429 26 3PX -0.00086 0.00226 -0.00121 0.00083 -0.00648 27 3PY 0.00077 0.00148 0.00138 -0.00112 0.00327 28 3PZ -0.00030 -0.00054 -0.00017 0.00023 -0.00075 29 4XX -0.00687 -0.00609 -0.00003 0.00014 0.00567 30 4YY -0.00664 -0.00637 -0.00011 0.00010 0.00009 31 4ZZ -0.00686 -0.00664 -0.00024 0.00017 -0.01321 32 4XY -0.00007 -0.00022 -0.00003 0.00007 -0.00161 33 4XZ 0.00005 -0.00007 -0.00002 -0.00001 -0.00222 34 4YZ -0.00009 -0.00003 -0.00001 0.00004 -0.00375 35 5 H 1S -0.00030 -0.00019 0.00003 -0.00003 0.06474 36 2S 0.00136 0.00101 0.00010 0.00003 0.00902 37 6 C 1S 0.70125 -0.70139 -0.03178 -0.03041 -0.13459 38 2S 0.03469 -0.03503 -0.00186 -0.00194 0.26113 39 2PX -0.00009 -0.00032 0.00019 0.00016 0.02563 40 2PY 0.00000 0.00008 0.00023 0.00028 -0.04161 41 2PZ -0.00001 0.00008 0.00005 0.00005 -0.01350 42 3S -0.00774 0.01359 0.00375 0.00342 0.17429 43 3PX 0.00086 0.00226 -0.00121 -0.00083 0.00648 44 3PY 0.00077 -0.00148 -0.00138 -0.00111 0.00327 45 3PZ 0.00030 -0.00054 -0.00017 -0.00023 0.00075 46 4XX -0.00687 0.00609 0.00003 0.00014 0.00567 47 4YY -0.00664 0.00637 0.00011 0.00010 0.00009 48 4ZZ -0.00686 0.00664 0.00024 0.00017 -0.01321 49 4XY 0.00007 -0.00022 -0.00003 -0.00007 0.00161 50 4XZ 0.00005 0.00007 0.00002 -0.00001 -0.00222 51 4YZ 0.00009 -0.00003 -0.00001 -0.00004 0.00375 52 7 H 1S -0.00030 0.00019 -0.00003 -0.00003 0.06474 53 2S 0.00136 -0.00101 -0.00010 0.00003 0.00902 54 8 C 1S 0.03008 -0.03143 0.70193 0.70063 -0.09245 55 2S 0.00100 -0.00127 0.03486 0.03479 0.17659 56 2PX -0.00022 0.00010 0.00005 -0.00001 0.05238 57 2PY -0.00021 0.00020 0.00003 0.00004 0.05341 58 2PZ 0.00001 0.00007 0.00002 0.00003 0.00773 59 3S 0.00317 -0.00338 -0.00970 -0.00935 0.12959 60 3PX 0.00137 -0.00122 -0.00064 -0.00038 0.00802 61 3PY 0.00100 -0.00059 -0.00079 -0.00054 0.00469 62 3PZ -0.00006 -0.00010 -0.00013 -0.00010 0.00110 63 4XX -0.00041 0.00044 -0.00661 -0.00663 0.00241 64 4YY -0.00044 0.00060 -0.00660 -0.00657 0.00248 65 4ZZ -0.00044 0.00035 -0.00687 -0.00689 -0.00912 66 4XY 0.00000 0.00007 0.00011 0.00013 0.00469 67 4XZ -0.00002 0.00000 -0.00002 -0.00002 -0.00072 68 4YZ 0.00000 0.00007 0.00009 0.00010 0.00343 69 9 H 1S -0.00014 0.00006 -0.00020 -0.00025 0.04594 70 2S -0.00012 0.00037 0.00147 0.00156 0.00884 71 10 H 1S -0.00003 0.00004 -0.00024 -0.00023 0.04097 72 2S 0.00036 -0.00003 0.00147 0.00160 0.00729 6 7 8 9 10 O O O O O Eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 1 1 C 1S -0.12947 -0.10660 0.06162 -0.01040 -0.00185 2 2S 0.25094 0.21197 -0.12607 0.02274 0.00581 3 2PX -0.02757 0.04511 -0.07538 0.20633 -0.10526 4 2PY 0.05700 -0.05549 0.18020 0.08175 0.27471 5 2PZ -0.01068 0.00603 -0.04482 -0.04481 -0.07059 6 3S 0.21327 0.18554 -0.12120 0.02482 -0.02370 7 3PX -0.00402 0.02152 -0.03646 0.08365 -0.02774 8 3PY 0.00121 -0.02445 0.06653 0.03296 0.09528 9 3PZ 0.00014 0.00161 -0.01710 -0.01649 -0.02402 10 4XX 0.00171 0.00281 -0.00528 0.00278 -0.00326 11 4YY 0.00311 -0.00083 0.00232 -0.00146 -0.00446 12 4ZZ -0.01167 -0.00843 0.00398 -0.00052 -0.00099 13 4XY -0.00278 0.00630 -0.00959 0.00165 -0.01061 14 4XZ -0.00199 -0.00370 0.00519 -0.00202 0.00393 15 4YZ -0.00504 -0.00423 0.00240 0.00065 0.00259 16 2 H 1S 0.06918 0.10171 -0.12885 -0.07411 -0.14141 17 2S 0.00921 0.04503 -0.06900 -0.05059 -0.11399 18 3 H 1S 0.07908 0.10127 -0.08602 0.12539 -0.04534 19 2S 0.02026 0.04039 -0.04391 0.07949 -0.03875 20 4 C 1S -0.09012 0.07474 -0.08789 0.00646 -0.01251 21 2S 0.18070 -0.15295 0.18283 -0.01607 0.02475 22 2PX 0.11294 0.13829 0.09994 0.18064 0.20774 23 2PY -0.06109 -0.13036 0.07831 0.18525 -0.20922 24 2PZ 0.00607 0.00562 -0.04612 -0.05107 0.00575 25 3S 0.11636 -0.12957 0.16041 -0.00597 0.01449 26 3PX 0.02918 0.03430 0.02541 0.05610 0.06785 27 3PY 0.01540 -0.04559 0.05435 0.06045 -0.07490 28 3PZ -0.00375 0.00424 -0.02039 -0.01252 -0.00186 29 4XX -0.00774 -0.00429 -0.00944 0.00007 -0.00154 30 4YY 0.00525 0.00341 0.00369 0.00496 -0.00265 31 4ZZ -0.00735 0.00580 -0.00615 0.00067 -0.00163 32 4XY -0.00582 -0.00567 0.00820 -0.00149 -0.00237 33 4XZ 0.00079 0.00436 -0.00054 -0.00139 0.00262 34 4YZ -0.00349 0.00159 -0.00386 -0.00126 0.00076 35 5 H 1S 0.05557 -0.08521 0.13997 0.12761 -0.05060 36 2S 0.00583 -0.03271 0.06989 0.09495 -0.04450 37 6 C 1S 0.09012 0.07474 0.08789 0.00646 -0.01251 38 2S -0.18070 -0.15295 -0.18283 -0.01607 0.02475 39 2PX 0.11294 -0.13829 0.09994 -0.18064 -0.20774 40 2PY 0.06109 -0.13036 -0.07831 0.18525 -0.20922 41 2PZ 0.00607 -0.00562 -0.04612 0.05107 -0.00575 42 3S -0.11636 -0.12957 -0.16041 -0.00597 0.01449 43 3PX 0.02918 -0.03430 0.02541 -0.05610 -0.06785 44 3PY -0.01540 -0.04559 -0.05435 0.06045 -0.07490 45 3PZ -0.00375 -0.00424 -0.02039 0.01252 0.00186 46 4XX 0.00774 -0.00429 0.00944 0.00007 -0.00154 47 4YY -0.00525 0.00341 -0.00369 0.00496 -0.00265 48 4ZZ 0.00735 0.00580 0.00615 0.00067 -0.00163 49 4XY -0.00582 0.00567 0.00820 0.00149 0.00237 50 4XZ -0.00079 0.00436 0.00054 -0.00139 0.00262 51 4YZ -0.00349 -0.00159 -0.00386 0.00126 -0.00076 52 7 H 1S -0.05557 -0.08521 -0.13997 0.12761 -0.05060 53 2S -0.00583 -0.03271 -0.06989 0.09495 -0.04450 54 8 C 1S 0.12947 -0.10660 -0.06162 -0.01040 -0.00185 55 2S -0.25094 0.21197 0.12607 0.02274 0.00581 56 2PX -0.02757 -0.04511 -0.07538 -0.20633 0.10526 57 2PY -0.05700 -0.05549 -0.18020 0.08175 0.27471 58 2PZ -0.01068 -0.00603 -0.04482 0.04481 0.07059 59 3S -0.21327 0.18554 0.12120 0.02482 -0.02370 60 3PX -0.00402 -0.02152 -0.03646 -0.08365 0.02774 61 3PY -0.00121 -0.02445 -0.06653 0.03296 0.09528 62 3PZ 0.00014 -0.00161 -0.01710 0.01649 0.02402 63 4XX -0.00171 0.00281 0.00528 0.00278 -0.00326 64 4YY -0.00311 -0.00083 -0.00232 -0.00146 -0.00446 65 4ZZ 0.01167 -0.00843 -0.00398 -0.00052 -0.00099 66 4XY -0.00278 -0.00630 -0.00959 -0.00165 0.01061 67 4XZ 0.00199 -0.00370 -0.00519 -0.00202 0.00393 68 4YZ -0.00504 0.00423 0.00240 -0.00065 -0.00259 69 9 H 1S -0.06918 0.10171 0.12885 -0.07411 -0.14141 70 2S -0.00921 0.04503 0.06900 -0.05059 -0.11399 71 10 H 1S -0.07908 0.10127 0.08602 0.12539 -0.04534 72 2S -0.02026 0.04039 0.04391 0.07949 -0.03875 11 12 13 14 15 O O O O O Eigenvalues -- -0.42100 -0.36647 -0.34624 -0.30650 -0.23113 1 1 C 1S 0.00904 -0.01521 -0.00409 0.01262 -0.00707 2 2S -0.01839 0.03102 0.00816 -0.02689 0.01678 3 2PX 0.30553 0.04727 -0.19793 0.08191 0.02990 4 2PY -0.00354 0.25721 -0.06007 0.02834 0.10004 5 2PZ -0.07165 -0.05843 0.05590 0.22068 0.31624 6 3S -0.05807 0.06406 0.01576 -0.05847 0.02547 7 3PX 0.11806 0.00113 -0.07631 0.03272 0.04505 8 3PY -0.00814 0.11092 -0.00695 0.03183 0.06013 9 3PZ -0.02855 -0.02314 0.01448 0.14611 0.24578 10 4XX 0.01264 0.00913 -0.02023 0.00027 -0.00242 11 4YY -0.00776 -0.01365 0.01654 0.00503 0.00372 12 4ZZ 0.00059 -0.00291 0.00083 -0.00174 -0.00278 13 4XY 0.00429 -0.00898 0.00518 0.00037 -0.00082 14 4XZ -0.00196 -0.00019 0.00217 -0.00846 -0.00508 15 4YZ 0.00115 0.00718 -0.00553 0.00802 0.00785 16 2 H 1S -0.07810 -0.16449 0.11991 0.00301 0.00185 17 2S -0.05207 -0.15306 0.13822 0.02582 -0.02549 18 3 H 1S 0.18479 0.07104 -0.15534 0.01945 -0.00629 19 2S 0.15641 0.06709 -0.15971 0.03364 -0.02066 20 4 C 1S 0.02257 0.01295 0.01633 0.00087 -0.00112 21 2S -0.05181 -0.02119 -0.04005 -0.00194 0.00064 22 2PX -0.01649 0.03574 0.28608 0.03654 0.02688 23 2PY 0.16527 -0.21499 0.09182 0.14212 0.03870 24 2PZ -0.09663 0.11170 -0.04739 0.28106 0.24221 25 3S -0.03610 -0.09712 -0.07697 -0.01193 0.02100 26 3PX 0.02408 0.02132 0.09443 0.04055 0.02183 27 3PY 0.00681 -0.03860 0.03864 0.06469 0.02972 28 3PZ -0.03936 0.04546 -0.01387 0.18182 0.17295 29 4XX 0.01063 0.00709 -0.01439 -0.00063 0.00402 30 4YY -0.00186 -0.01255 0.01819 -0.00156 -0.00654 31 4ZZ -0.00027 0.00132 0.00155 0.00410 0.00101 32 4XY 0.00867 -0.01707 0.00413 0.00885 -0.00271 33 4XZ -0.00005 -0.00060 0.00121 -0.00441 0.01733 34 4YZ 0.00112 0.00679 -0.00514 -0.00789 -0.00812 35 5 H 1S 0.07689 -0.16597 0.13691 0.05365 -0.02596 36 2S 0.08186 -0.16897 0.15043 0.06000 -0.03617 37 6 C 1S -0.02257 -0.01295 0.01633 -0.00087 -0.00112 38 2S 0.05181 0.02119 -0.04005 0.00194 0.00064 39 2PX -0.01649 0.03574 -0.28608 0.03654 -0.02688 40 2PY -0.16527 0.21499 0.09182 -0.14212 0.03870 41 2PZ -0.09663 0.11170 0.04739 0.28106 -0.24221 42 3S 0.03610 0.09712 -0.07697 0.01193 0.02100 43 3PX 0.02408 0.02132 -0.09443 0.04055 -0.02183 44 3PY -0.00681 0.03860 0.03864 -0.06469 0.02972 45 3PZ -0.03936 0.04546 0.01387 0.18182 -0.17295 46 4XX -0.01063 -0.00709 -0.01439 0.00063 0.00402 47 4YY 0.00186 0.01255 0.01819 0.00156 -0.00654 48 4ZZ 0.00027 -0.00132 0.00155 -0.00410 0.00101 49 4XY 0.00867 -0.01707 -0.00413 0.00885 0.00271 50 4XZ 0.00005 0.00060 0.00121 0.00441 0.01733 51 4YZ 0.00112 0.00679 0.00514 -0.00789 0.00812 52 7 H 1S -0.07689 0.16597 0.13691 -0.05365 -0.02596 53 2S -0.08186 0.16897 0.15043 -0.06000 -0.03617 54 8 C 1S -0.00904 0.01521 -0.00409 -0.01262 -0.00707 55 2S 0.01839 -0.03102 0.00816 0.02689 0.01678 56 2PX 0.30553 0.04727 0.19793 0.08191 -0.02990 57 2PY 0.00354 -0.25721 -0.06007 -0.02834 0.10004 58 2PZ -0.07165 -0.05843 -0.05590 0.22068 -0.31624 59 3S 0.05807 -0.06406 0.01576 0.05847 0.02547 60 3PX 0.11806 0.00113 0.07631 0.03272 -0.04505 61 3PY 0.00814 -0.11092 -0.00695 -0.03183 0.06013 62 3PZ -0.02855 -0.02314 -0.01448 0.14611 -0.24578 63 4XX -0.01264 -0.00913 -0.02023 -0.00027 -0.00242 64 4YY 0.00776 0.01365 0.01654 -0.00503 0.00372 65 4ZZ -0.00059 0.00291 0.00083 0.00174 -0.00278 66 4XY 0.00429 -0.00898 -0.00518 0.00037 0.00082 67 4XZ 0.00196 0.00019 0.00217 0.00846 -0.00508 68 4YZ 0.00115 0.00718 0.00553 0.00802 -0.00785 69 9 H 1S 0.07810 0.16449 0.11991 -0.00301 0.00185 70 2S 0.05207 0.15306 0.13822 -0.02582 -0.02549 71 10 H 1S -0.18479 -0.07104 -0.15534 -0.01945 -0.00629 72 2S -0.15641 -0.06709 -0.15971 -0.03364 -0.02066 16 17 18 19 20 V V V V V Eigenvalues -- -0.02283 0.07820 0.10960 0.12610 0.15054 1 1 C 1S -0.00533 -0.02271 0.04032 -0.08251 0.05170 2 2S 0.01354 0.04890 -0.07466 0.13369 -0.05947 3 2PX 0.04014 -0.02805 -0.12929 -0.03283 -0.23586 4 2PY 0.12008 -0.02832 -0.00116 -0.17835 0.00351 5 2PZ 0.31139 -0.23337 -0.03300 0.02688 0.02551 6 3S 0.06390 0.26494 -0.50119 1.22267 -1.03245 7 3PX 0.04998 -0.01185 -0.37152 -0.05114 -0.55963 8 3PY 0.19623 -0.06287 0.13461 -0.44363 -0.01317 9 3PZ 0.40003 -0.42830 -0.12345 0.13817 0.12411 10 4XX 0.00127 -0.00817 0.01608 -0.00100 0.00958 11 4YY -0.00421 0.01060 -0.00643 -0.00613 -0.00498 12 4ZZ 0.00231 -0.00590 -0.00299 -0.00475 0.00471 13 4XY 0.00115 -0.00042 0.00200 -0.00445 0.00066 14 4XZ 0.00906 -0.01125 -0.00463 -0.00146 -0.00289 15 4YZ -0.00964 0.01701 0.01006 -0.00159 0.00081 16 2 H 1S 0.00053 -0.00042 -0.02187 -0.04932 0.00819 17 2S 0.05369 0.00098 0.12364 -1.20280 0.08147 18 3 H 1S -0.00470 -0.01831 0.06083 -0.02455 0.05114 19 2S -0.02239 -0.21802 0.77188 -0.40663 1.25326 20 4 C 1S 0.00161 -0.00849 0.04728 0.03193 0.02330 21 2S 0.00390 0.02597 -0.07228 -0.04419 -0.01099 22 2PX -0.02333 0.06203 -0.05337 -0.04202 -0.08169 23 2PY -0.06955 0.13275 -0.13901 -0.05676 -0.15073 24 2PZ -0.24432 0.33256 0.16841 0.00713 0.03118 25 3S -0.04665 0.06435 -0.82893 -0.42260 -0.62758 26 3PX -0.09538 0.05635 -0.19603 -0.14306 0.06785 27 3PY -0.04536 0.27271 -0.28188 -0.05631 -0.47419 28 3PZ -0.30286 0.51080 0.35283 0.03217 0.02906 29 4XX 0.00776 0.00458 -0.00350 -0.00840 -0.01011 30 4YY -0.00708 0.00534 0.01220 0.01259 0.00936 31 4ZZ 0.00132 -0.00896 -0.00015 0.00259 0.00471 32 4XY -0.00486 -0.01373 0.01434 -0.00104 -0.00387 33 4XZ 0.02129 0.01059 0.00580 0.00083 -0.00101 34 4YZ -0.01430 0.01244 0.00171 -0.00081 -0.00575 35 5 H 1S -0.02804 -0.04801 0.04928 0.04101 0.02511 36 2S -0.04666 -0.30245 0.98480 0.47897 0.78720 37 6 C 1S -0.00161 -0.00849 0.04728 0.03193 -0.02330 38 2S -0.00390 0.02597 -0.07228 -0.04419 0.01099 39 2PX 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4XY -0.09825 -0.20049 0.19961 -0.13448 0.09747 67 4XZ 0.00960 0.34947 -0.37240 -0.16936 -0.17377 68 4YZ -0.27021 -0.38586 0.30341 0.22928 -0.02376 69 9 H 1S 0.27586 -0.02904 0.02318 -0.33398 0.10096 70 2S 0.29509 -0.02504 -0.07638 0.02389 -0.15158 71 10 H 1S -0.07880 0.02536 0.05317 0.01429 -0.33239 72 2S -0.15090 -0.03081 0.01212 -0.11477 0.03471 56 57 58 59 60 V V V V V Eigenvalues -- 1.96171 2.00442 2.10575 2.12788 2.21916 1 1 C 1S 0.01208 -0.01960 0.01165 0.00466 -0.02573 2 2S 0.28897 -0.16696 0.06557 0.06348 -0.22345 3 2PX -0.11738 0.15413 0.04357 -0.02039 0.08117 4 2PY 0.23954 -0.04594 0.05588 -0.02379 -0.15123 5 2PZ -0.05972 -0.01711 -0.03459 0.01310 0.01932 6 3S -0.10269 0.26750 -0.51514 -0.28833 -0.04286 7 3PX -0.16557 0.51555 -0.07905 -0.04381 -0.27168 8 3PY -0.26899 0.25528 0.00394 0.10586 0.19972 9 3PZ 0.14441 -0.16310 -0.01433 0.13696 -0.08013 10 4XX 0.04203 0.48526 0.02509 -0.32079 -0.23080 11 4YY -0.20636 -0.16735 -0.31221 0.12175 0.35953 12 4ZZ 0.30665 -0.36528 0.23409 0.14187 -0.26011 13 4XY 0.19841 0.01710 -0.49235 -0.30046 -0.22750 14 4XZ -0.06670 -0.16256 0.26874 -0.18084 0.23178 15 4YZ 0.06643 -0.20251 0.21777 0.17404 -0.36638 16 2 H 1S 0.00440 0.08392 0.51867 0.10134 -0.24279 17 2S -0.07247 0.07406 -0.14214 0.04940 0.18368 18 3 H 1S -0.01420 -0.52142 0.10506 0.23201 0.23304 19 2S 0.18299 -0.13309 0.04314 -0.00909 0.03844 20 4 C 1S 0.01314 -0.02350 0.01173 -0.00695 -0.03489 21 2S 0.21546 -0.39432 -0.12384 -0.16542 -0.38604 22 2PX 0.03389 0.15917 0.09133 -0.05492 -0.24547 23 2PY -0.01903 0.10604 0.14968 0.05950 0.21753 24 2PZ 0.03616 -0.03391 -0.03936 -0.05073 0.04493 25 3S -0.08484 1.58313 -0.52052 0.25558 0.91512 26 3PX 0.04857 -1.02141 0.90758 0.04725 -0.39580 27 3PY 0.47304 -0.28081 -0.07546 -0.09201 -0.62216 28 3PZ -0.30462 0.22111 -0.07378 -0.31580 0.17720 29 4XX -0.00517 -0.05270 -0.30730 0.10855 0.15420 30 4YY 0.03223 0.31856 0.21026 0.21543 -0.08242 31 4ZZ 0.09411 -0.25676 -0.00238 -0.36644 -0.19545 32 4XY 0.56591 0.11481 -0.09610 0.05080 -0.28452 33 4XZ 0.07330 0.03198 0.07527 0.39837 0.11697 34 4YZ 0.04951 -0.20476 -0.13950 0.30625 -0.17785 35 5 H 1S -0.36237 -0.28188 -0.13316 -0.02449 0.16974 36 2S -0.09491 0.21159 -0.10051 -0.04669 0.12354 37 6 C 1S 0.01314 0.02350 -0.01173 -0.00695 0.03489 38 2S 0.21546 0.39432 0.12384 -0.16542 0.38604 39 2PX -0.03389 0.15917 0.09133 0.05492 -0.24547 40 2PY -0.01903 -0.10604 -0.14968 0.05950 -0.21753 41 2PZ -0.03616 -0.03391 -0.03936 0.05073 0.04493 42 3S -0.08484 -1.58313 0.52052 0.25557 -0.91512 43 3PX -0.04857 -1.02141 0.90758 -0.04725 -0.39580 44 3PY 0.47304 0.28081 0.07546 -0.09201 0.62216 45 3PZ 0.30462 0.22111 -0.07378 0.31580 0.17720 46 4XX -0.00517 0.05270 0.30730 0.10855 -0.15420 47 4YY 0.03223 -0.31856 -0.21026 0.21543 0.08242 48 4ZZ 0.09411 0.25676 0.00238 -0.36644 0.19545 49 4XY -0.56591 0.11481 -0.09610 -0.05080 -0.28452 50 4XZ 0.07330 -0.03198 -0.07527 0.39837 -0.11697 51 4YZ -0.04951 -0.20476 -0.13950 -0.30625 -0.17785 52 7 H 1S -0.36237 0.28188 0.13316 -0.02449 -0.16974 53 2S -0.09491 -0.21159 0.10051 -0.04669 -0.12354 54 8 C 1S 0.01208 0.01960 -0.01165 0.00466 0.02573 55 2S 0.28897 0.16696 -0.06557 0.06348 0.22345 56 2PX 0.11738 0.15413 0.04357 0.02039 0.08117 57 2PY 0.23954 0.04594 -0.05588 -0.02379 0.15123 58 2PZ 0.05972 -0.01711 -0.03459 -0.01310 0.01932 59 3S -0.10269 -0.26750 0.51514 -0.28833 0.04286 60 3PX 0.16557 0.51555 -0.07905 0.04382 -0.27168 61 3PY -0.26899 -0.25528 -0.00394 0.10586 -0.19972 62 3PZ -0.14441 -0.16310 -0.01433 -0.13696 -0.08013 63 4XX 0.04203 -0.48526 -0.02509 -0.32079 0.23080 64 4YY -0.20636 0.16735 0.31221 0.12175 -0.35953 65 4ZZ 0.30665 0.36528 -0.23409 0.14187 0.26011 66 4XY -0.19841 0.01710 -0.49235 0.30046 -0.22750 67 4XZ -0.06670 0.16256 -0.26874 -0.18084 -0.23178 68 4YZ -0.06643 -0.20251 0.21777 -0.17405 -0.36638 69 9 H 1S 0.00440 -0.08392 -0.51867 0.10134 0.24279 70 2S -0.07247 -0.07406 0.14214 0.04940 -0.18368 71 10 H 1S -0.01420 0.52142 -0.10506 0.23201 -0.23304 72 2S 0.18299 0.13309 -0.04314 -0.00909 -0.03844 61 62 63 64 65 V V V V V Eigenvalues -- 2.25632 2.33121 2.48130 2.51928 2.58970 1 1 C 1S -0.02664 -0.02019 -0.02955 0.03984 -0.00234 2 2S -0.17701 -0.12445 -0.00409 0.05757 0.08157 3 2PX 0.01344 0.01505 -0.13468 0.10065 -0.03205 4 2PY -0.03815 0.04591 0.13878 -0.11737 0.09109 5 2PZ 0.01080 0.05949 -0.10728 0.02079 0.01308 6 3S 1.02695 0.48602 0.88163 -1.57029 -0.10240 7 3PX -0.15743 -0.26935 -0.45629 0.57409 -0.23678 8 3PY 0.05670 0.26950 0.21974 -0.28224 -0.17943 9 3PZ 0.10363 0.14612 -0.10620 0.04735 0.12745 10 4XX 0.14489 -0.07440 -0.05317 -0.33972 -0.57944 11 4YY 0.18718 0.35619 0.14168 0.07418 0.61415 12 4ZZ -0.34814 -0.31978 -0.11184 0.35096 -0.03386 13 4XY 0.31957 -0.30130 -0.28134 0.15297 0.06116 14 4XZ -0.34657 -0.32467 0.30245 0.01337 0.00245 15 4YZ -0.18756 0.33599 -0.50691 0.12565 -0.05860 16 2 H 1S -0.38850 -0.02307 -0.12160 0.08092 -0.28967 17 2S -0.05751 -0.01997 -0.06501 0.15227 -0.01755 18 3 H 1S -0.24081 0.01690 0.09473 0.23312 0.35502 19 2S -0.00445 0.05386 0.03669 -0.06335 0.00128 20 4 C 1S 0.01790 0.00004 0.01177 -0.09080 0.00071 21 2S 0.38444 -0.15394 0.00902 -0.26802 0.06238 22 2PX -0.10206 -0.11402 -0.26194 -0.12089 -0.24916 23 2PY -0.14336 0.15707 0.21658 -0.09827 0.06192 24 2PZ 0.02104 -0.11305 0.01012 0.01571 0.02884 25 3S -0.83987 -0.26304 -0.69135 3.26374 0.05345 26 3PX -0.14734 -0.12093 -0.05183 -0.86970 0.26009 27 3PY 0.29147 -0.00287 0.43909 -0.90602 0.05128 28 3PZ -0.24405 -0.16260 -0.02844 0.27508 -0.03427 29 4XX -0.15174 -0.09681 -0.06004 0.40973 -0.44416 30 4YY -0.02578 0.20285 -0.19625 0.24723 0.38474 31 4ZZ 0.21633 -0.18284 0.16752 -0.70823 0.09257 32 4XY -0.06544 -0.06069 0.27497 0.22409 0.17825 33 4XZ 0.27978 -0.28065 0.46319 -0.19009 -0.31958 34 4YZ 0.33597 0.41274 -0.31697 -0.24511 -0.05751 35 5 H 1S 0.22028 0.01816 -0.06077 -0.35895 -0.24118 36 2S -0.07242 0.00209 -0.10385 0.30533 0.05032 37 6 C 1S 0.01790 -0.00004 0.01177 0.09080 0.00071 38 2S 0.38444 0.15394 0.00902 0.26802 0.06238 39 2PX 0.10206 -0.11402 0.26194 -0.12089 0.24916 40 2PY -0.14336 -0.15707 0.21658 0.09827 0.06192 41 2PZ -0.02104 -0.11305 -0.01012 0.01571 -0.02884 42 3S -0.83987 0.26304 -0.69135 -3.26374 0.05345 43 3PX 0.14734 -0.12093 0.05183 -0.86970 -0.26009 44 3PY 0.29147 0.00287 0.43909 0.90602 0.05128 45 3PZ 0.24405 -0.16260 0.02844 0.27508 0.03427 46 4XX -0.15174 0.09680 -0.06004 -0.40973 -0.44416 47 4YY -0.02578 -0.20285 -0.19625 -0.24723 0.38474 48 4ZZ 0.21633 0.18284 0.16752 0.70823 0.09257 49 4XY 0.06544 -0.06069 -0.27497 0.22409 -0.17825 50 4XZ 0.27978 0.28065 0.46319 0.19009 -0.31958 51 4YZ -0.33597 0.41274 0.31697 -0.24511 0.05751 52 7 H 1S 0.22028 -0.01816 -0.06077 0.35895 -0.24118 53 2S -0.07242 -0.00209 -0.10385 -0.30533 0.05032 54 8 C 1S -0.02664 0.02019 -0.02955 -0.03984 -0.00234 55 2S -0.17701 0.12445 -0.00409 -0.05757 0.08157 56 2PX -0.01344 0.01505 0.13468 0.10065 0.03205 57 2PY -0.03815 -0.04591 0.13878 0.11737 0.09109 58 2PZ -0.01080 0.05949 0.10728 0.02079 -0.01308 59 3S 1.02695 -0.48601 0.88163 1.57029 -0.10240 60 3PX 0.15743 -0.26935 0.45629 0.57409 0.23678 61 3PY 0.05670 -0.26950 0.21974 0.28224 -0.17943 62 3PZ -0.10363 0.14612 0.10620 0.04735 -0.12745 63 4XX 0.14489 0.07440 -0.05317 0.33972 -0.57944 64 4YY 0.18718 -0.35619 0.14168 -0.07418 0.61415 65 4ZZ -0.34814 0.31978 -0.11184 -0.35096 -0.03386 66 4XY -0.31957 -0.30130 0.28134 0.15297 -0.06116 67 4XZ -0.34657 0.32467 0.30245 -0.01337 0.00245 68 4YZ 0.18756 0.33599 0.50691 0.12565 0.05860 69 9 H 1S -0.38850 0.02306 -0.12160 -0.08092 -0.28967 70 2S -0.05751 0.01997 -0.06501 -0.15227 -0.01755 71 10 H 1S -0.24081 -0.01690 0.09473 -0.23312 0.35502 72 2S -0.00445 -0.05386 0.03669 0.06335 0.00128 66 67 68 69 70 V V V V V Eigenvalues -- 2.67186 2.84731 3.04566 4.08050 4.13622 1 1 C 1S -0.04728 0.02630 0.02068 -0.19011 -0.31098 2 2S 0.15585 -0.19254 -0.16363 1.36145 1.99786 3 2PX -0.29413 0.30666 0.13771 -0.07930 0.03431 4 2PY 0.36764 -0.31775 -0.29602 0.07466 -0.01837 5 2PZ -0.02224 0.05547 0.05984 -0.00088 -0.00316 6 3S 1.45634 -1.31032 -0.81646 0.34425 1.07792 7 3PX -0.40259 0.16849 0.49957 0.20432 0.01718 8 3PY 0.71329 -0.84127 -0.14856 -0.07228 -0.00528 9 3PZ -0.06777 0.26065 0.00434 -0.03513 0.01838 10 4XX 0.22446 -0.26519 0.37973 -0.74414 -1.25011 11 4YY 0.19263 0.00741 -0.49409 -0.73757 -1.21226 12 4ZZ -0.43729 0.20001 0.11098 -0.73803 -1.20240 13 4XY -0.63311 0.55807 0.16023 -0.03781 0.03798 14 4XZ -0.03736 -0.11675 -0.09596 0.01715 -0.00703 15 4YZ 0.08501 0.04075 0.22356 0.00852 0.00273 16 2 H 1S 0.10291 -0.17148 0.21367 0.10966 0.09821 17 2S 0.02150 -0.19014 0.01099 -0.13207 -0.27577 18 3 H 1S -0.13031 0.13443 -0.20748 0.07173 0.12042 19 2S 0.03497 0.00769 -0.02673 -0.23959 -0.27412 20 4 C 1S 0.03941 0.00706 -0.08650 -0.27068 -0.12557 21 2S -0.17216 0.12753 0.30027 1.76223 0.83227 22 2PX -0.24159 0.42340 -0.05375 -0.01207 0.16105 23 2PY 0.37013 -0.28278 -0.13196 -0.03090 -0.10668 24 2PZ -0.07157 0.02913 0.05782 0.00796 0.01044 25 3S -1.42394 -0.14675 1.77057 0.69733 0.35814 26 3PX -0.55246 1.61341 -0.35042 0.01565 -0.22024 27 3PY 0.57774 -0.77951 -0.59837 -0.03662 -0.01942 28 3PZ -0.18248 -0.10657 0.15969 0.04185 0.00922 29 4XX 0.00206 -0.58205 0.55320 -0.94629 -0.53340 30 4YY -0.36498 0.66307 -0.43541 -1.05110 -0.37386 31 4ZZ 0.30834 -0.04726 -0.46797 -1.04768 -0.49997 32 4XY 0.44069 -0.59139 -0.68694 -0.01942 -0.06176 33 4XZ -0.32152 0.17695 -0.07190 -0.02498 0.02851 34 4YZ 0.34307 -0.07015 0.08224 0.00575 -0.01937 35 5 H 1S 0.07690 -0.00161 0.27406 0.12196 0.04615 36 2S -0.08841 -0.01050 -0.04065 -0.20668 -0.04113 37 6 C 1S 0.03941 -0.00706 0.08650 -0.27068 0.12557 38 2S -0.17216 -0.12753 -0.30027 1.76223 -0.83227 39 2PX 0.24159 0.42340 -0.05375 0.01207 0.16105 40 2PY 0.37013 0.28278 0.13196 -0.03090 0.10668 41 2PZ 0.07157 0.02913 0.05782 -0.00796 0.01044 42 3S -1.42394 0.14675 -1.77057 0.69733 -0.35814 43 3PX 0.55246 1.61341 -0.35042 -0.01565 -0.22024 44 3PY 0.57774 0.77951 0.59837 -0.03662 0.01942 45 3PZ 0.18248 -0.10657 0.15969 -0.04185 0.00922 46 4XX 0.00206 0.58205 -0.55320 -0.94629 0.53340 47 4YY -0.36498 -0.66307 0.43541 -1.05110 0.37386 48 4ZZ 0.30834 0.04726 0.46797 -1.04768 0.49997 49 4XY -0.44069 -0.59139 -0.68694 0.01942 -0.06176 50 4XZ -0.32152 -0.17695 0.07190 -0.02498 -0.02851 51 4YZ -0.34307 -0.07015 0.08224 -0.00575 -0.01937 52 7 H 1S 0.07690 0.00161 -0.27406 0.12196 -0.04615 53 2S -0.08841 0.01050 0.04065 -0.20668 0.04113 54 8 C 1S -0.04728 -0.02630 -0.02068 -0.19011 0.31098 55 2S 0.15585 0.19254 0.16363 1.36145 -1.99786 56 2PX 0.29413 0.30666 0.13771 0.07930 0.03431 57 2PY 0.36764 0.31775 0.29602 0.07466 0.01837 58 2PZ 0.02224 0.05547 0.05984 0.00088 -0.00316 59 3S 1.45634 1.31032 0.81646 0.34425 -1.07792 60 3PX 0.40259 0.16849 0.49957 -0.20432 0.01718 61 3PY 0.71329 0.84127 0.14856 -0.07228 0.00528 62 3PZ 0.06777 0.26065 0.00434 0.03513 0.01838 63 4XX 0.22446 0.26519 -0.37973 -0.74414 1.25011 64 4YY 0.19263 -0.00741 0.49409 -0.73757 1.21226 65 4ZZ -0.43729 -0.20001 -0.11098 -0.73803 1.20240 66 4XY 0.63311 0.55807 0.16023 0.03781 0.03798 67 4XZ -0.03736 0.11675 0.09596 0.01715 0.00703 68 4YZ -0.08501 0.04075 0.22356 -0.00852 0.00273 69 9 H 1S 0.10291 0.17148 -0.21367 0.10966 -0.09821 70 2S 0.02150 0.19014 -0.01099 -0.13207 0.27577 71 10 H 1S -0.13031 -0.13443 0.20748 0.07173 -0.12042 72 2S 0.03497 -0.00769 0.02673 -0.23959 0.27412 71 72 V V Eigenvalues -- 4.21513 4.45702 1 1 C 1S -0.27537 0.12543 2 2S 1.63526 -0.71379 3 2PX 0.14216 -0.14327 4 2PY -0.16921 0.22511 5 2PZ 0.02014 -0.04781 6 3S 1.53243 -1.05419 7 3PX -0.16231 0.10445 8 3PY 0.08343 -0.08473 9 3PZ 0.01021 0.01893 10 4XX -1.13379 0.54362 11 4YY -1.19865 0.73442 12 4ZZ -1.03380 0.43830 13 4XY 0.15478 -0.16855 14 4XZ -0.02278 0.02917 15 4YZ 0.02558 -0.08007 16 2 H 1S 0.06822 -0.06161 17 2S -0.30039 0.19378 18 3 H 1S 0.09105 -0.01986 19 2S -0.24063 0.15253 20 4 C 1S 0.20771 -0.31032 21 2S -1.15185 1.88605 22 2PX 0.16761 0.04925 23 2PY -0.20667 0.17886 24 2PZ 0.03118 -0.05740 25 3S -1.08960 1.95138 26 3PX -0.13387 -0.15882 27 3PY 0.19252 -0.19423 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0.00235 0.00016 53 2S -0.00228 0.00462 -0.00033 0.00054 0.00003 54 8 C 1S 0.00000 -0.00007 0.00000 -0.00022 -0.00001 55 2S -0.00025 0.00069 -0.00044 0.00200 0.00008 56 2PX -0.00095 0.00219 -0.00037 0.00019 0.00001 57 2PY 0.00052 -0.00162 -0.00059 0.00165 0.00016 58 2PZ 0.00003 0.00009 0.00003 0.00017 0.00095 59 3S -0.00048 0.00062 -0.00080 0.00090 0.00004 60 3PX -0.00109 0.00103 -0.00034 -0.00004 0.00001 61 3PY 0.00028 -0.00105 -0.00031 0.00003 0.00003 62 3PZ -0.00005 0.00018 -0.00007 0.00003 0.00069 63 4XX 0.00008 -0.00029 0.00000 0.00004 0.00000 64 4YY -0.00026 0.00016 -0.00001 -0.00013 0.00001 65 4ZZ 0.00000 0.00000 0.00002 -0.00005 0.00000 66 4XY 0.00000 -0.00010 -0.00005 0.00004 0.00000 67 4XZ 0.00000 0.00001 0.00000 0.00000 0.00001 68 4YZ -0.00002 0.00003 0.00000 0.00000 0.00003 69 9 H 1S -0.00001 0.00014 0.00000 -0.00001 0.00000 70 2S -0.00046 0.00119 0.00011 -0.00011 0.00000 71 10 H 1S 0.00014 -0.00003 0.00000 0.00004 0.00000 72 2S 0.00110 -0.00058 0.00004 0.00007 0.00000 51 52 53 54 55 51 4YZ 0.00050 52 7 H 1S 0.00091 0.21746 53 2S 0.00017 0.11446 0.15971 54 8 C 1S -0.00001 0.00000 0.00028 2.05319 55 2S 0.00004 -0.00028 -0.00438 -0.01386 0.32066 56 2PX 0.00012 -0.00003 -0.00035 0.00000 0.00000 57 2PY 0.00001 -0.00073 -0.01011 0.00000 0.00000 58 2PZ 0.00130 -0.00005 -0.00052 0.00000 0.00000 59 3S 0.00000 -0.00400 -0.01451 -0.03047 0.22088 60 3PX 0.00000 -0.00026 -0.00066 0.00000 0.00000 61 3PY 0.00000 -0.00348 -0.01367 0.00000 0.00000 62 3PZ 0.00082 -0.00015 -0.00037 0.00000 0.00000 63 4XX -0.00003 -0.00002 -0.00054 -0.00163 0.00218 64 4YY 0.00003 0.00018 0.00125 -0.00151 0.00002 65 4ZZ 0.00000 0.00000 0.00017 -0.00097 -0.01054 66 4XY 0.00000 -0.00001 -0.00009 0.00000 0.00000 67 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00001 0.00002 0.00007 0.00000 0.00000 69 9 H 1S 0.00002 0.00000 0.00043 -0.00198 0.03196 70 2S 0.00008 0.00047 0.00511 -0.00119 0.01587 71 10 H 1S 0.00000 -0.00002 -0.00112 -0.00201 0.03251 72 2S 0.00000 -0.00121 -0.00540 -0.00135 0.01797 56 57 58 59 60 56 2PX 0.41448 57 2PY 0.00000 0.40878 58 2PZ 0.00000 0.00000 0.33918 59 3S 0.00000 0.00000 0.00000 0.24913 60 3PX 0.09080 0.00000 0.00000 0.00000 0.06501 61 3PY 0.00000 0.08937 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.13377 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00197 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00048 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00725 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.01148 0.07642 0.00985 0.03968 0.00505 70 2S 0.00742 0.04644 0.00533 0.02044 0.00588 71 10 H 1S 0.09451 0.00052 0.00293 0.03457 0.05116 72 2S 0.05714 0.00045 0.00202 0.01574 0.04685 61 62 63 64 65 61 3PY 0.06453 62 3PZ 0.00000 0.16893 63 4XX 0.00000 0.00000 0.00162 64 4YY 0.00000 0.00000 -0.00031 0.00138 65 4ZZ 0.00000 0.00000 -0.00002 0.00006 0.00085 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.04096 0.00511 -0.00109 0.00426 -0.00058 70 2S 0.03751 0.00346 -0.00292 0.00434 -0.00012 71 10 H 1S -0.00003 0.00129 0.00682 -0.00116 -0.00071 72 2S 0.00017 0.00161 0.00568 -0.00332 -0.00077 66 67 68 69 70 66 4XY 0.00081 67 4XZ 0.00000 0.00034 68 4YZ 0.00000 0.00000 0.00055 69 9 H 1S 0.00163 0.00015 0.00118 0.21376 70 2S 0.00033 0.00002 0.00021 0.10563 0.13814 71 10 H 1S 0.00009 0.00045 -0.00001 -0.00052 -0.00818 72 2S 0.00001 0.00007 0.00000 -0.00827 -0.02506 71 72 71 10 H 1S 0.21421 72 2S 0.10632 0.13575 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70365 3 2PX 0.74207 4 2PY 0.73543 5 2PZ 0.57751 6 3S 0.58856 7 3PX 0.28421 8 3PY 0.25985 9 3PZ 0.43695 10 4XX 0.01239 11 4YY 0.00692 12 4ZZ -0.02282 13 4XY 0.00731 14 4XZ 0.00269 15 4YZ 0.00436 16 2 H 1S 0.52849 17 2S 0.32855 18 3 H 1S 0.52933 19 2S 0.32818 20 4 C 1S 1.99181 21 2S 0.71287 22 2PX 0.73685 23 2PY 0.74895 24 2PZ 0.57228 25 3S 0.50027 26 3PX 0.19599 27 3PY 0.21526 28 3PZ 0.40161 29 4XX 0.00255 30 4YY 0.00764 31 4ZZ -0.02240 32 4XY 0.01112 33 4XZ 0.00595 34 4YZ 0.00405 35 5 H 1S 0.53302 36 2S 0.33685 37 6 C 1S 1.99181 38 2S 0.71287 39 2PX 0.73685 40 2PY 0.74895 41 2PZ 0.57228 42 3S 0.50027 43 3PX 0.19599 44 3PY 0.21526 45 3PZ 0.40161 46 4XX 0.00255 47 4YY 0.00764 48 4ZZ -0.02240 49 4XY 0.01112 50 4XZ 0.00595 51 4YZ 0.00405 52 7 H 1S 0.53302 53 2S 0.33685 54 8 C 1S 1.99170 55 2S 0.70365 56 2PX 0.74207 57 2PY 0.73543 58 2PZ 0.57751 59 3S 0.58856 60 3PX 0.28421 61 3PY 0.25985 62 3PZ 0.43695 63 4XX 0.01239 64 4YY 0.00692 65 4ZZ -0.02282 66 4XY 0.00731 67 4XZ 0.00269 68 4YZ 0.00436 69 9 H 1S 0.52849 70 2S 0.32855 71 10 H 1S 0.52933 72 2S 0.32818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035373 0.367126 0.363233 0.662788 -0.052242 -0.039505 2 H 0.367126 0.563160 -0.042031 -0.033867 0.006015 -0.011230 3 H 0.363233 -0.042031 0.562602 -0.023069 -0.007757 0.004694 4 C 0.662788 -0.033867 -0.023069 4.771719 0.362343 0.436651 5 H -0.052242 0.006015 -0.007757 0.362343 0.606086 -0.045736 6 C -0.039505 -0.011230 0.004694 0.436651 -0.045736 4.771719 7 H 0.005280 0.000078 -0.000172 -0.045736 -0.004016 0.362343 8 C -0.017001 0.005618 0.000122 -0.039505 0.005280 0.662788 9 H 0.005618 0.002283 -0.000117 -0.011230 0.000078 -0.033867 10 H 0.000122 -0.000117 0.000002 0.004694 -0.000172 -0.023069 7 8 9 10 1 C 0.005280 -0.017001 0.005618 0.000122 2 H 0.000078 0.005618 0.002283 -0.000117 3 H -0.000172 0.000122 -0.000117 0.000002 4 C -0.045736 -0.039505 -0.011230 0.004694 5 H -0.004016 0.005280 0.000078 -0.000172 6 C 0.362343 0.662788 -0.033867 -0.023069 7 H 0.606086 -0.052242 0.006015 -0.007757 8 C -0.052242 5.035373 0.367126 0.363233 9 H 0.006015 0.367126 0.563160 -0.042031 10 H -0.007757 0.363233 -0.042031 0.562602 Mulliken charges: 1 1 C -0.330791 2 H 0.142964 3 H 0.142494 4 C -0.084788 5 H 0.130121 6 C -0.084788 7 H 0.130121 8 C -0.330791 9 H 0.142964 10 H 0.142494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045334 4 C 0.045334 6 C 0.045334 8 C -0.045334 Electronic spatial extent (au): = 306.8168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1204 Z= 0.0000 Tot= 0.1204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9281 YY= -22.7840 ZZ= -27.4390 XY= 0.0000 XZ= -0.6602 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4556 YY= 1.5997 ZZ= -3.0553 XY= 0.0000 XZ= -0.6602 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6237 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3792 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1379 YYZ= 0.0000 XYZ= -1.5536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0946 YYYY= -93.0603 ZZZZ= -32.8273 XXXY= 0.0000 XXXZ= -5.2693 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4606 ZZZY= 0.0000 XXYY= -63.4150 XXZZ= -58.5094 YYZZ= -22.0156 XXYZ= 0.0000 YYXZ= -0.2307 ZZXY= 0.0000 N-N= 1.046058471242D+02 E-N=-5.696694582652D+02 KE= 1.543939048573D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192082 15.876666 2 O -10.191765 15.883537 3 O -10.182375 15.879869 4 O -10.182373 15.879739 5 O -0.799197 1.524457 6 O -0.724054 1.584349 7 O -0.615929 1.368171 8 O -0.527655 1.281015 9 O -0.486335 0.956948 10 O -0.433220 1.282032 11 O -0.421003 1.133422 12 O -0.366470 1.189663 13 O -0.346235 1.205368 14 O -0.306498 1.028560 15 O -0.231135 1.123157 16 V -0.022827 1.234826 17 V 0.078201 1.365305 18 V 0.109603 0.948454 19 V 0.126103 0.988136 20 V 0.150537 0.966797 21 V 0.178696 1.100077 22 V 0.191667 1.319737 23 V 0.212337 1.001324 24 V 0.314786 1.255713 25 V 0.339473 1.462618 26 V 0.406355 1.359330 27 V 0.478056 1.539053 28 V 0.536582 1.976557 29 V 0.536621 1.651625 30 V 0.576831 2.129498 31 V 0.588427 2.008970 32 V 0.634617 1.593236 33 V 0.650911 2.241413 34 V 0.676299 2.318043 35 V 0.688113 2.257300 36 V 0.688985 2.325129 37 V 0.839600 2.645763 38 V 0.854506 2.752154 39 V 0.873508 2.769248 40 V 0.893526 2.667777 41 V 0.937298 2.665836 42 V 0.954942 2.530331 43 V 0.962723 2.768768 44 V 0.970477 1.945785 45 V 1.087824 2.267105 46 V 1.161962 2.235867 47 V 1.232506 2.310382 48 V 1.263928 2.378914 49 V 1.506001 2.647765 50 V 1.506847 2.693537 51 V 1.516534 2.634169 52 V 1.655321 2.780115 53 V 1.758990 2.908882 54 V 1.784111 3.089076 55 V 1.902606 3.254956 56 V 1.961709 3.294102 57 V 2.004424 3.357163 58 V 2.105746 3.479863 59 V 2.127878 3.346842 60 V 2.219163 3.623621 61 V 2.256322 3.568832 62 V 2.331215 3.619487 63 V 2.481298 3.938849 64 V 2.519282 3.956453 65 V 2.589698 4.060269 66 V 2.671862 4.572313 67 V 2.847314 4.743727 68 V 3.045664 4.905840 69 V 4.080505 10.127484 70 V 4.136219 10.100721 71 V 4.215129 10.055442 72 V 4.457022 10.020320 Total kinetic energy from orbitals= 1.543939048573D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C4H6|BW1114|17-Oct -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-3.2689824321,1.79 59471512,-1.6388907072|H,-3.6361932805,0.8336585327,-1.2907431734|H,-2 .2029355614,1.8707104489,-1.8330701294|C,-4.0852562797,2.8441205751,-1 .8075419017|H,-3.6514840914,3.7990961309,-2.1061498443|C,-5.5404987441 ,2.8441204318,-1.5988736746|H,-5.9742709,3.7990955796,-1.3002643891|C, -6.356772664,1.7959473593,-1.7675267131|H,-5.9895618883,0.8336593468,- 2.1156760008|H,-7.4228195785,1.8707104737,-1.5733474565||Version=EM64W -G09RevD.01|State=1-A|HF=-155.9864856|RMSD=1.885e-009|RMSF=1.281e-005| Dipole=0.,0.047374,-0.0000001|Quadrupole=1.075324,1.189352,-2.264676,0 .0000003,-0.5136875,0.0000029|PG=C01 [X(C4H6)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:29:41 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2689824321,1.7959471512,-1.6388907072 H,0,-3.6361932805,0.8336585327,-1.2907431734 H,0,-2.2029355614,1.8707104489,-1.8330701294 C,0,-4.0852562797,2.8441205751,-1.8075419017 H,0,-3.6514840914,3.7990961309,-2.1061498443 C,0,-5.5404987441,2.8441204318,-1.5988736746 H,0,-5.9742709,3.7990955796,-1.3002643891 C,0,-6.356772664,1.7959473593,-1.7675267131 H,0,-5.9895618883,0.8336593468,-2.1156760008 H,0,-7.4228195785,1.8707104737,-1.5733474565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3392 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4701 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3392 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.7223 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8173 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4566 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.5177 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.8372 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.6322 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.6322 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.8372 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.5177 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.8173 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.4566 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7223 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 176.6665 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.9685 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -2.6027 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.7623 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 151.1317 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -30.1987 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -27.5379 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 151.1317 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -1.9685 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 178.7624 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 176.6664 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -2.6027 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 -3.268982 1.795947 -1.638891 2 1 0 -3.636193 0.833659 -1.290743 3 1 0 -2.202936 1.870710 -1.833070 4 6 0 -4.085256 2.844121 -1.807542 5 1 0 -3.651484 3.799096 -2.106150 6 6 0 -5.540499 2.844120 -1.598874 7 1 0 -5.974271 3.799096 -1.300264 8 6 0 -6.356773 1.795947 -1.767527 9 1 0 -5.989562 0.833659 -2.115676 10 1 0 -7.422820 1.870710 -1.573347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087221 0.000000 3 H 1.086163 1.850358 0.000000 4 C 1.339184 2.123840 2.119271 0.000000 5 H 2.092187 3.075539 2.427249 1.090552 0.000000 6 C 2.502010 2.786266 3.484495 1.470127 2.176622 7 H 3.383173 3.776310 4.269136 2.176622 2.458615 8 C 3.090469 2.924872 4.155027 2.502010 3.383173 9 H 2.924872 2.493764 3.936227 2.786266 3.776310 10 H 4.155027 3.936227 5.226341 3.484495 4.269136 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 C 1.339184 2.092187 0.000000 9 H 2.123840 3.075539 1.087221 0.000000 10 H 2.119271 2.427249 1.086163 1.850358 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543421 -0.493644 0.074842 2 1 0 1.173845 -1.455933 0.420479 3 1 0 2.610767 -0.418881 -0.112065 4 6 0 0.728316 0.554529 -0.099371 5 1 0 1.164114 1.509504 -0.395015 6 6 0 -0.728316 0.554529 0.099371 7 1 0 -1.164114 1.509504 0.395015 8 6 0 -1.543421 -0.493644 -0.074842 9 1 0 -1.173845 -1.455933 -0.420479 10 1 0 -2.610767 -0.418881 0.112064 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5031233 5.6017778 4.5288536 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.916642496976 -0.932852322059 0.141431658374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.916642496976 -0.932852322059 0.141431658374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.916642496976 -0.932852322059 0.141431658374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.916642496976 -0.932852322059 0.141431658374 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.218245327458 -2.751313731335 0.794590403021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.218245327458 -2.751313731335 0.794590403021 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 4.933634047495 -0.791570403490 -0.211771261346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 4.933634047495 -0.791570403490 -0.211771261346 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.376317108584 1.047908054792 -0.187783820250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 1.376317108584 1.047908054792 -0.187783820250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 1.376317108584 1.047908054792 -0.187783820250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.376317108584 1.047908054792 -0.187783820250 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.199855806741 2.852549863819 -0.746470913845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.199855806741 2.852549863819 -0.746470913845 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.376317106665 1.047908018045 0.187783944580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.376317106665 1.047908018045 0.187783944580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.376317106665 1.047908018045 0.187783944580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.376317106665 1.047908018045 0.187783944580 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.199855878486 2.852549965979 0.746470464047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.199855878486 2.852549965979 0.746470464047 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.916642478685 -0.932852363060 -0.141431603348 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.916642478685 -0.932852363060 -0.141431603348 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.916642478685 -0.932852363060 -0.141431603348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.916642478685 -0.932852363060 -0.141431603348 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.218245305351 -2.751313708123 -0.794590527125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.218245305351 -2.751313708123 -0.794590527125 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.933634119115 -0.791570313161 0.211770759113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -4.933634119115 -0.791570313161 0.211770759113 0.1612777588D+00 0.1000000000D+01 There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6058471242 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "H:\Transition States\Exercise 1\Butadiene_Minimum_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4386074. 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(RB3LYP) = -155.986485588 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 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. 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 canonical form, NReq=4351639. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 7.12D+01 7.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.31D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.13D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.67D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.37D-08 3.58D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.81D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.25D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.12 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) (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 -- -10.19208 -10.19177 -10.18238 -10.18237 -0.79920 Alpha occ. eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 Alpha occ. eigenvalues -- -0.42100 -0.36647 -0.34624 -0.30650 -0.23113 Alpha virt. eigenvalues -- -0.02283 0.07820 0.10960 0.12610 0.15054 Alpha virt. eigenvalues -- 0.17870 0.19167 0.21234 0.31479 0.33947 Alpha virt. eigenvalues -- 0.40636 0.47806 0.53658 0.53662 0.57683 Alpha virt. eigenvalues -- 0.58843 0.63462 0.65091 0.67630 0.68811 Alpha virt. eigenvalues -- 0.68899 0.83960 0.85451 0.87351 0.89353 Alpha virt. eigenvalues -- 0.93730 0.95494 0.96272 0.97048 1.08782 Alpha virt. eigenvalues -- 1.16196 1.23251 1.26393 1.50600 1.50685 Alpha virt. eigenvalues -- 1.51653 1.65532 1.75899 1.78411 1.90261 Alpha virt. eigenvalues -- 1.96171 2.00442 2.10575 2.12788 2.21916 Alpha virt. eigenvalues -- 2.25632 2.33121 2.48130 2.51928 2.58970 Alpha virt. eigenvalues -- 2.67186 2.84731 3.04566 4.08050 4.13622 Alpha virt. eigenvalues -- 4.21513 4.45702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19208 -10.19177 -10.18238 -10.18237 -0.79920 1 1 C 1S 0.03008 0.03143 -0.70080 0.70176 -0.09245 2 2S 0.00100 0.00127 -0.03481 0.03485 0.17659 3 2PX 0.00022 0.00010 0.00005 0.00001 -0.05238 4 2PY -0.00021 -0.00020 -0.00003 0.00004 0.05341 5 2PZ -0.00001 0.00007 0.00002 -0.00003 -0.00773 6 3S 0.00317 0.00338 0.00968 -0.00937 0.12959 7 3PX -0.00137 -0.00122 -0.00064 0.00038 -0.00802 8 3PY 0.00100 0.00059 0.00078 -0.00054 0.00469 9 3PZ 0.00006 -0.00010 -0.00013 0.00010 -0.00110 10 4XX -0.00041 -0.00044 0.00660 -0.00664 0.00241 11 4YY -0.00044 -0.00060 0.00658 -0.00658 0.00248 12 4ZZ -0.00044 -0.00035 0.00686 -0.00690 -0.00912 13 4XY 0.00000 0.00007 0.00010 -0.00013 -0.00469 14 4XZ -0.00002 0.00000 0.00002 -0.00002 -0.00072 15 4YZ 0.00000 0.00007 0.00009 -0.00010 -0.00343 16 2 H 1S -0.00014 -0.00006 0.00020 -0.00025 0.04594 17 2S -0.00012 -0.00037 -0.00147 0.00157 0.00884 18 3 H 1S -0.00003 -0.00004 0.00024 -0.00023 0.04097 19 2S 0.00036 0.00003 -0.00147 0.00160 0.00729 20 4 C 1S 0.70125 0.70139 0.03173 -0.03046 -0.13459 21 2S 0.03469 0.03503 0.00186 -0.00194 0.26113 22 2PX 0.00009 -0.00032 0.00019 -0.00016 -0.02563 23 2PY 0.00000 -0.00008 -0.00023 0.00028 -0.04161 24 2PZ 0.00001 0.00008 0.00005 -0.00005 0.01350 25 3S -0.00774 -0.01359 -0.00374 0.00343 0.17429 26 3PX -0.00086 0.00226 -0.00121 0.00083 -0.00648 27 3PY 0.00077 0.00148 0.00138 -0.00112 0.00327 28 3PZ -0.00030 -0.00054 -0.00017 0.00023 -0.00075 29 4XX -0.00687 -0.00609 -0.00003 0.00014 0.00567 30 4YY -0.00664 -0.00637 -0.00011 0.00010 0.00009 31 4ZZ -0.00686 -0.00664 -0.00024 0.00017 -0.01321 32 4XY -0.00007 -0.00022 -0.00003 0.00007 -0.00161 33 4XZ 0.00005 -0.00007 -0.00002 -0.00001 -0.00222 34 4YZ -0.00009 -0.00003 -0.00001 0.00004 -0.00375 35 5 H 1S -0.00030 -0.00019 0.00003 -0.00003 0.06474 36 2S 0.00136 0.00101 0.00010 0.00003 0.00902 37 6 C 1S 0.70125 -0.70139 -0.03177 -0.03042 -0.13459 38 2S 0.03469 -0.03503 -0.00186 -0.00194 0.26113 39 2PX -0.00009 -0.00032 0.00019 0.00016 0.02563 40 2PY 0.00000 0.00008 0.00023 0.00028 -0.04161 41 2PZ -0.00001 0.00008 0.00005 0.00005 -0.01350 42 3S -0.00774 0.01359 0.00375 0.00342 0.17429 43 3PX 0.00086 0.00226 -0.00121 -0.00083 0.00648 44 3PY 0.00077 -0.00148 -0.00138 -0.00111 0.00327 45 3PZ 0.00030 -0.00054 -0.00017 -0.00023 0.00075 46 4XX -0.00687 0.00609 0.00003 0.00014 0.00567 47 4YY -0.00664 0.00637 0.00011 0.00010 0.00009 48 4ZZ -0.00686 0.00664 0.00024 0.00017 -0.01321 49 4XY 0.00007 -0.00022 -0.00003 -0.00007 0.00161 50 4XZ 0.00005 0.00007 0.00002 -0.00001 -0.00222 51 4YZ 0.00009 -0.00003 -0.00001 -0.00004 0.00375 52 7 H 1S -0.00030 0.00019 -0.00003 -0.00003 0.06474 53 2S 0.00136 -0.00101 -0.00010 0.00003 0.00902 54 8 C 1S 0.03008 -0.03143 0.70170 0.70086 -0.09245 55 2S 0.00100 -0.00127 0.03485 0.03480 0.17659 56 2PX -0.00022 0.00010 0.00005 -0.00001 0.05238 57 2PY -0.00021 0.00020 0.00003 0.00004 0.05341 58 2PZ 0.00001 0.00007 0.00002 0.00003 0.00773 59 3S 0.00317 -0.00338 -0.00969 -0.00936 0.12959 60 3PX 0.00137 -0.00122 -0.00064 -0.00038 0.00802 61 3PY 0.00100 -0.00059 -0.00079 -0.00054 0.00469 62 3PZ -0.00006 -0.00010 -0.00013 -0.00010 0.00110 63 4XX -0.00041 0.00044 -0.00661 -0.00663 0.00241 64 4YY -0.00044 0.00060 -0.00659 -0.00657 0.00248 65 4ZZ -0.00044 0.00035 -0.00687 -0.00689 -0.00912 66 4XY 0.00000 0.00007 0.00010 0.00013 0.00469 67 4XZ -0.00002 0.00000 -0.00002 -0.00002 -0.00072 68 4YZ 0.00000 0.00007 0.00009 0.00010 0.00343 69 9 H 1S -0.00014 0.00006 -0.00020 -0.00025 0.04594 70 2S -0.00012 0.00037 0.00147 0.00157 0.00884 71 10 H 1S -0.00003 0.00004 -0.00024 -0.00023 0.04097 72 2S 0.00036 -0.00003 0.00147 0.00160 0.00729 6 7 8 9 10 O O O O O Eigenvalues -- -0.72405 -0.61593 -0.52766 -0.48633 -0.43322 1 1 C 1S -0.12947 -0.10660 0.06162 -0.01040 -0.00185 2 2S 0.25094 0.21197 -0.12607 0.02274 0.00581 3 2PX -0.02757 0.04511 -0.07538 0.20633 -0.10526 4 2PY 0.05700 -0.05549 0.18020 0.08175 0.27471 5 2PZ -0.01068 0.00603 -0.04482 -0.04481 -0.07059 6 3S 0.21327 0.18554 -0.12120 0.02482 -0.02370 7 3PX -0.00402 0.02152 -0.03646 0.08365 -0.02774 8 3PY 0.00121 -0.02445 0.06653 0.03296 0.09528 9 3PZ 0.00014 0.00161 -0.01710 -0.01649 -0.02402 10 4XX 0.00171 0.00281 -0.00528 0.00278 -0.00326 11 4YY 0.00311 -0.00083 0.00232 -0.00146 -0.00446 12 4ZZ -0.01167 -0.00843 0.00398 -0.00052 -0.00099 13 4XY -0.00278 0.00630 -0.00959 0.00165 -0.01061 14 4XZ -0.00199 -0.00370 0.00519 -0.00202 0.00393 15 4YZ -0.00504 -0.00423 0.00240 0.00065 0.00259 16 2 H 1S 0.06918 0.10171 -0.12885 -0.07411 -0.14141 17 2S 0.00921 0.04503 -0.06900 -0.05059 -0.11399 18 3 H 1S 0.07908 0.10127 -0.08602 0.12539 -0.04534 19 2S 0.02026 0.04039 -0.04391 0.07949 -0.03875 20 4 C 1S -0.09012 0.07474 -0.08789 0.00646 -0.01251 21 2S 0.18070 -0.15295 0.18283 -0.01607 0.02475 22 2PX 0.11294 0.13829 0.09994 0.18064 0.20774 23 2PY -0.06109 -0.13036 0.07831 0.18525 -0.20922 24 2PZ 0.00607 0.00562 -0.04612 -0.05107 0.00575 25 3S 0.11636 -0.12957 0.16041 -0.00597 0.01449 26 3PX 0.02918 0.03430 0.02541 0.05610 0.06785 27 3PY 0.01540 -0.04559 0.05435 0.06045 -0.07490 28 3PZ -0.00375 0.00424 -0.02039 -0.01252 -0.00186 29 4XX -0.00774 -0.00429 -0.00944 0.00007 -0.00154 30 4YY 0.00525 0.00341 0.00369 0.00496 -0.00265 31 4ZZ -0.00735 0.00580 -0.00615 0.00067 -0.00163 32 4XY -0.00582 -0.00567 0.00820 -0.00149 -0.00237 33 4XZ 0.00079 0.00436 -0.00054 -0.00139 0.00262 34 4YZ -0.00349 0.00159 -0.00386 -0.00126 0.00076 35 5 H 1S 0.05557 -0.08521 0.13997 0.12761 -0.05060 36 2S 0.00583 -0.03271 0.06989 0.09495 -0.04450 37 6 C 1S 0.09012 0.07474 0.08789 0.00646 -0.01251 38 2S -0.18070 -0.15295 -0.18283 -0.01607 0.02475 39 2PX 0.11294 -0.13829 0.09994 -0.18064 -0.20774 40 2PY 0.06109 -0.13036 -0.07831 0.18525 -0.20922 41 2PZ 0.00607 -0.00562 -0.04612 0.05107 -0.00575 42 3S -0.11636 -0.12957 -0.16041 -0.00597 0.01449 43 3PX 0.02918 -0.03430 0.02541 -0.05610 -0.06785 44 3PY -0.01540 -0.04559 -0.05435 0.06045 -0.07490 45 3PZ -0.00375 -0.00424 -0.02039 0.01252 0.00186 46 4XX 0.00774 -0.00429 0.00944 0.00007 -0.00154 47 4YY -0.00525 0.00341 -0.00369 0.00496 -0.00265 48 4ZZ 0.00735 0.00580 0.00615 0.00067 -0.00163 49 4XY -0.00582 0.00567 0.00820 0.00149 0.00237 50 4XZ -0.00079 0.00436 0.00054 -0.00139 0.00262 51 4YZ -0.00349 -0.00159 -0.00386 0.00126 -0.00076 52 7 H 1S -0.05557 -0.08521 -0.13997 0.12761 -0.05060 53 2S -0.00583 -0.03271 -0.06989 0.09495 -0.04450 54 8 C 1S 0.12947 -0.10660 -0.06162 -0.01040 -0.00185 55 2S -0.25094 0.21197 0.12607 0.02274 0.00581 56 2PX -0.02757 -0.04511 -0.07538 -0.20633 0.10526 57 2PY -0.05700 -0.05549 -0.18020 0.08175 0.27471 58 2PZ -0.01068 -0.00603 -0.04482 0.04481 0.07059 59 3S -0.21327 0.18554 0.12120 0.02482 -0.02370 60 3PX -0.00402 -0.02152 -0.03646 -0.08365 0.02774 61 3PY -0.00121 -0.02445 -0.06653 0.03296 0.09528 62 3PZ 0.00014 -0.00161 -0.01710 0.01649 0.02402 63 4XX -0.00171 0.00281 0.00528 0.00278 -0.00326 64 4YY -0.00311 -0.00083 -0.00232 -0.00146 -0.00446 65 4ZZ 0.01167 -0.00843 -0.00398 -0.00052 -0.00099 66 4XY -0.00278 -0.00630 -0.00959 -0.00165 0.01061 67 4XZ 0.00199 -0.00370 -0.00519 -0.00202 0.00393 68 4YZ -0.00504 0.00423 0.00240 -0.00065 -0.00259 69 9 H 1S -0.06918 0.10171 0.12885 -0.07411 -0.14141 70 2S -0.00921 0.04503 0.06900 -0.05059 -0.11399 71 10 H 1S -0.07908 0.10127 0.08602 0.12539 -0.04534 72 2S -0.02026 0.04039 0.04391 0.07949 -0.03875 11 12 13 14 15 O O O O O Eigenvalues -- -0.42100 -0.36647 -0.34624 -0.30650 -0.23113 1 1 C 1S 0.00904 -0.01521 -0.00409 0.01262 -0.00707 2 2S -0.01839 0.03102 0.00816 -0.02689 0.01678 3 2PX 0.30553 0.04727 -0.19793 0.08191 0.02990 4 2PY -0.00354 0.25721 -0.06007 0.02834 0.10004 5 2PZ -0.07165 -0.05843 0.05590 0.22068 0.31624 6 3S -0.05807 0.06406 0.01576 -0.05847 0.02547 7 3PX 0.11806 0.00113 -0.07631 0.03272 0.04505 8 3PY -0.00814 0.11092 -0.00695 0.03183 0.06013 9 3PZ -0.02855 -0.02314 0.01448 0.14611 0.24578 10 4XX 0.01264 0.00913 -0.02023 0.00027 -0.00242 11 4YY -0.00776 -0.01365 0.01654 0.00503 0.00372 12 4ZZ 0.00059 -0.00291 0.00083 -0.00174 -0.00278 13 4XY 0.00429 -0.00898 0.00518 0.00037 -0.00082 14 4XZ -0.00196 -0.00019 0.00217 -0.00846 -0.00508 15 4YZ 0.00115 0.00718 -0.00553 0.00802 0.00785 16 2 H 1S -0.07810 -0.16449 0.11991 0.00301 0.00185 17 2S -0.05207 -0.15306 0.13822 0.02582 -0.02549 18 3 H 1S 0.18479 0.07104 -0.15534 0.01945 -0.00629 19 2S 0.15641 0.06709 -0.15971 0.03364 -0.02066 20 4 C 1S 0.02257 0.01295 0.01633 0.00087 -0.00112 21 2S -0.05181 -0.02119 -0.04005 -0.00194 0.00064 22 2PX -0.01649 0.03574 0.28608 0.03654 0.02688 23 2PY 0.16527 -0.21499 0.09182 0.14212 0.03870 24 2PZ -0.09663 0.11170 -0.04739 0.28106 0.24221 25 3S -0.03610 -0.09712 -0.07697 -0.01193 0.02100 26 3PX 0.02408 0.02132 0.09443 0.04055 0.02183 27 3PY 0.00681 -0.03860 0.03864 0.06469 0.02972 28 3PZ -0.03936 0.04546 -0.01387 0.18182 0.17295 29 4XX 0.01063 0.00709 -0.01439 -0.00063 0.00402 30 4YY -0.00186 -0.01255 0.01819 -0.00156 -0.00654 31 4ZZ -0.00027 0.00132 0.00155 0.00410 0.00101 32 4XY 0.00867 -0.01707 0.00413 0.00885 -0.00271 33 4XZ -0.00005 -0.00060 0.00121 -0.00441 0.01733 34 4YZ 0.00112 0.00679 -0.00514 -0.00789 -0.00812 35 5 H 1S 0.07689 -0.16597 0.13691 0.05365 -0.02596 36 2S 0.08186 -0.16897 0.15043 0.06000 -0.03617 37 6 C 1S -0.02257 -0.01295 0.01633 -0.00087 -0.00112 38 2S 0.05181 0.02119 -0.04005 0.00194 0.00064 39 2PX -0.01649 0.03574 -0.28608 0.03654 -0.02688 40 2PY -0.16527 0.21499 0.09182 -0.14212 0.03870 41 2PZ -0.09663 0.11170 0.04739 0.28106 -0.24221 42 3S 0.03610 0.09712 -0.07697 0.01193 0.02100 43 3PX 0.02408 0.02132 -0.09443 0.04055 -0.02183 44 3PY -0.00681 0.03860 0.03864 -0.06469 0.02972 45 3PZ -0.03936 0.04546 0.01387 0.18182 -0.17295 46 4XX -0.01063 -0.00709 -0.01439 0.00063 0.00402 47 4YY 0.00186 0.01255 0.01819 0.00156 -0.00654 48 4ZZ 0.00027 -0.00132 0.00155 -0.00410 0.00101 49 4XY 0.00867 -0.01707 -0.00413 0.00885 0.00271 50 4XZ 0.00005 0.00060 0.00121 0.00441 0.01733 51 4YZ 0.00112 0.00679 0.00514 -0.00789 0.00812 52 7 H 1S -0.07689 0.16597 0.13691 -0.05365 -0.02596 53 2S -0.08186 0.16897 0.15043 -0.06000 -0.03617 54 8 C 1S -0.00904 0.01521 -0.00409 -0.01262 -0.00707 55 2S 0.01839 -0.03102 0.00816 0.02689 0.01678 56 2PX 0.30553 0.04727 0.19793 0.08191 -0.02990 57 2PY 0.00354 -0.25721 -0.06007 -0.02834 0.10004 58 2PZ -0.07165 -0.05843 -0.05590 0.22068 -0.31624 59 3S 0.05807 -0.06406 0.01576 0.05847 0.02547 60 3PX 0.11806 0.00113 0.07631 0.03272 -0.04505 61 3PY 0.00814 -0.11092 -0.00695 -0.03183 0.06013 62 3PZ -0.02855 -0.02314 -0.01448 0.14611 -0.24578 63 4XX -0.01264 -0.00913 -0.02023 -0.00027 -0.00242 64 4YY 0.00776 0.01365 0.01654 -0.00503 0.00372 65 4ZZ -0.00059 0.00291 0.00083 0.00174 -0.00278 66 4XY 0.00429 -0.00898 -0.00518 0.00037 0.00082 67 4XZ 0.00196 0.00019 0.00217 0.00846 -0.00508 68 4YZ 0.00115 0.00718 0.00553 0.00802 -0.00785 69 9 H 1S 0.07810 0.16449 0.11991 -0.00301 0.00185 70 2S 0.05207 0.15306 0.13822 -0.02582 -0.02549 71 10 H 1S -0.18479 -0.07104 -0.15534 -0.01945 -0.00629 72 2S -0.15641 -0.06709 -0.15971 -0.03364 -0.02066 16 17 18 19 20 V V V V V Eigenvalues -- -0.02283 0.07820 0.10960 0.12610 0.15054 1 1 C 1S -0.00533 -0.02271 0.04032 -0.08251 0.05170 2 2S 0.01354 0.04890 -0.07466 0.13369 -0.05947 3 2PX 0.04014 -0.02805 -0.12929 -0.03283 -0.23586 4 2PY 0.12008 -0.02832 -0.00116 -0.17835 0.00351 5 2PZ 0.31139 -0.23337 -0.03300 0.02688 0.02551 6 3S 0.06390 0.26494 -0.50119 1.22267 -1.03245 7 3PX 0.04998 -0.01185 -0.37152 -0.05114 -0.55963 8 3PY 0.19623 -0.06287 0.13461 -0.44363 -0.01317 9 3PZ 0.40003 -0.42830 -0.12345 0.13817 0.12411 10 4XX 0.00127 -0.00817 0.01608 -0.00100 0.00958 11 4YY -0.00421 0.01060 -0.00643 -0.00613 -0.00498 12 4ZZ 0.00231 -0.00590 -0.00299 -0.00475 0.00471 13 4XY 0.00115 -0.00042 0.00200 -0.00445 0.00066 14 4XZ 0.00906 -0.01125 -0.00463 -0.00146 -0.00289 15 4YZ -0.00964 0.01701 0.01006 -0.00159 0.00081 16 2 H 1S 0.00053 -0.00042 -0.02187 -0.04932 0.00819 17 2S 0.05369 0.00098 0.12364 -1.20280 0.08147 18 3 H 1S -0.00470 -0.01831 0.06083 -0.02455 0.05114 19 2S -0.02239 -0.21802 0.77188 -0.40663 1.25326 20 4 C 1S 0.00161 -0.00849 0.04728 0.03193 0.02330 21 2S 0.00390 0.02597 -0.07228 -0.04419 -0.01099 22 2PX -0.02333 0.06203 -0.05337 -0.04202 -0.08169 23 2PY -0.06955 0.13275 -0.13901 -0.05676 -0.15073 24 2PZ -0.24432 0.33256 0.16841 0.00713 0.03118 25 3S -0.04665 0.06435 -0.82893 -0.42260 -0.62758 26 3PX -0.09538 0.05635 -0.19603 -0.14306 0.06785 27 3PY -0.04536 0.27271 -0.28188 -0.05631 -0.47419 28 3PZ -0.30286 0.51080 0.35283 0.03217 0.02906 29 4XX 0.00776 0.00458 -0.00350 -0.00840 -0.01011 30 4YY -0.00708 0.00534 0.01220 0.01259 0.00936 31 4ZZ 0.00132 -0.00896 -0.00015 0.00259 0.00471 32 4XY -0.00486 -0.01373 0.01434 -0.00104 -0.00387 33 4XZ 0.02129 0.01059 0.00580 0.00083 -0.00101 34 4YZ -0.01430 0.01244 0.00171 -0.00081 -0.00575 35 5 H 1S -0.02804 -0.04801 0.04928 0.04101 0.02511 36 2S -0.04666 -0.30245 0.98480 0.47897 0.78720 37 6 C 1S -0.00161 -0.00849 0.04728 0.03193 -0.02330 38 2S -0.00390 0.02597 -0.07228 -0.04419 0.01099 39 2PX 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4XY -0.09825 -0.20049 0.19961 -0.13448 0.09747 67 4XZ 0.00960 0.34947 -0.37240 -0.16936 -0.17377 68 4YZ -0.27021 -0.38586 0.30341 0.22928 -0.02376 69 9 H 1S 0.27586 -0.02904 0.02318 -0.33398 0.10096 70 2S 0.29509 -0.02504 -0.07638 0.02389 -0.15158 71 10 H 1S -0.07880 0.02536 0.05317 0.01429 -0.33239 72 2S -0.15090 -0.03081 0.01212 -0.11477 0.03471 56 57 58 59 60 V V V V V Eigenvalues -- 1.96171 2.00442 2.10575 2.12788 2.21916 1 1 C 1S 0.01208 -0.01960 0.01165 0.00466 -0.02573 2 2S 0.28897 -0.16696 0.06557 0.06348 -0.22345 3 2PX -0.11738 0.15413 0.04357 -0.02039 0.08117 4 2PY 0.23954 -0.04594 0.05588 -0.02379 -0.15123 5 2PZ -0.05972 -0.01711 -0.03459 0.01310 0.01932 6 3S -0.10269 0.26750 -0.51514 -0.28833 -0.04286 7 3PX -0.16557 0.51555 -0.07905 -0.04381 -0.27168 8 3PY -0.26899 0.25528 0.00394 0.10586 0.19972 9 3PZ 0.14441 -0.16310 -0.01433 0.13696 -0.08013 10 4XX 0.04203 0.48526 0.02509 -0.32079 -0.23080 11 4YY -0.20636 -0.16735 -0.31221 0.12175 0.35953 12 4ZZ 0.30665 -0.36528 0.23409 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-0.02449 -0.16974 53 2S -0.09491 -0.21159 0.10051 -0.04669 -0.12354 54 8 C 1S 0.01208 0.01960 -0.01165 0.00466 0.02573 55 2S 0.28897 0.16696 -0.06557 0.06348 0.22345 56 2PX 0.11738 0.15413 0.04357 0.02039 0.08117 57 2PY 0.23954 0.04594 -0.05588 -0.02379 0.15123 58 2PZ 0.05972 -0.01711 -0.03459 -0.01310 0.01932 59 3S -0.10269 -0.26750 0.51514 -0.28833 0.04286 60 3PX 0.16557 0.51555 -0.07905 0.04382 -0.27168 61 3PY -0.26899 -0.25528 -0.00394 0.10586 -0.19972 62 3PZ -0.14441 -0.16310 -0.01433 -0.13696 -0.08013 63 4XX 0.04203 -0.48526 -0.02509 -0.32079 0.23080 64 4YY -0.20636 0.16735 0.31221 0.12175 -0.35953 65 4ZZ 0.30665 0.36528 -0.23409 0.14187 0.26011 66 4XY -0.19841 0.01710 -0.49235 0.30046 -0.22750 67 4XZ -0.06670 0.16256 -0.26874 -0.18084 -0.23178 68 4YZ -0.06643 -0.20251 0.21777 -0.17405 -0.36638 69 9 H 1S 0.00440 -0.08392 -0.51867 0.10134 0.24279 70 2S -0.07247 -0.07406 0.14214 0.04940 -0.18368 71 10 H 1S -0.01420 0.52142 -0.10506 0.23201 -0.23304 72 2S 0.18299 0.13309 -0.04314 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0.05386 0.03669 -0.06335 0.00128 20 4 C 1S 0.01790 0.00004 0.01177 -0.09080 0.00071 21 2S 0.38444 -0.15394 0.00902 -0.26802 0.06238 22 2PX -0.10206 -0.11402 -0.26194 -0.12089 -0.24916 23 2PY -0.14336 0.15707 0.21658 -0.09827 0.06192 24 2PZ 0.02104 -0.11305 0.01012 0.01571 0.02884 25 3S -0.83987 -0.26304 -0.69135 3.26374 0.05345 26 3PX -0.14734 -0.12093 -0.05183 -0.86970 0.26009 27 3PY 0.29147 -0.00287 0.43909 -0.90602 0.05128 28 3PZ -0.24405 -0.16260 -0.02844 0.27508 -0.03427 29 4XX -0.15174 -0.09681 -0.06004 0.40973 -0.44416 30 4YY -0.02578 0.20285 -0.19625 0.24723 0.38474 31 4ZZ 0.21633 -0.18284 0.16752 -0.70823 0.09257 32 4XY -0.06544 -0.06069 0.27497 0.22409 0.17825 33 4XZ 0.27978 -0.28065 0.46319 -0.19009 -0.31958 34 4YZ 0.33597 0.41274 -0.31697 -0.24511 -0.05751 35 5 H 1S 0.22028 0.01816 -0.06077 -0.35895 -0.24118 36 2S -0.07242 0.00209 -0.10385 0.30533 0.05032 37 6 C 1S 0.01790 -0.00004 0.01177 0.09080 0.00071 38 2S 0.38444 0.15394 0.00902 0.26802 0.06238 39 2PX 0.10206 -0.11402 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1.45634 -1.31032 -0.81646 0.34425 1.07792 7 3PX -0.40259 0.16849 0.49957 0.20432 0.01718 8 3PY 0.71329 -0.84127 -0.14856 -0.07228 -0.00528 9 3PZ -0.06777 0.26065 0.00434 -0.03513 0.01838 10 4XX 0.22446 -0.26519 0.37973 -0.74414 -1.25011 11 4YY 0.19263 0.00741 -0.49409 -0.73757 -1.21226 12 4ZZ -0.43729 0.20001 0.11098 -0.73803 -1.20240 13 4XY -0.63311 0.55807 0.16023 -0.03781 0.03798 14 4XZ -0.03736 -0.11675 -0.09596 0.01715 -0.00703 15 4YZ 0.08501 0.04075 0.22356 0.00852 0.00273 16 2 H 1S 0.10291 -0.17148 0.21367 0.10966 0.09821 17 2S 0.02150 -0.19014 0.01099 -0.13207 -0.27577 18 3 H 1S -0.13031 0.13443 -0.20748 0.07173 0.12042 19 2S 0.03497 0.00769 -0.02673 -0.23959 -0.27412 20 4 C 1S 0.03941 0.00706 -0.08650 -0.27068 -0.12557 21 2S -0.17216 0.12753 0.30027 1.76223 0.83227 22 2PX -0.24159 0.42340 -0.05375 -0.01207 0.16105 23 2PY 0.37013 -0.28278 -0.13196 -0.03090 -0.10668 24 2PZ -0.07157 0.02913 0.05782 0.00796 0.01044 25 3S -1.42394 -0.14675 1.77057 0.69733 0.35814 26 3PX -0.55246 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0.01797 56 57 58 59 60 56 2PX 0.41448 57 2PY 0.00000 0.40878 58 2PZ 0.00000 0.00000 0.33918 59 3S 0.00000 0.00000 0.00000 0.24913 60 3PX 0.09080 0.00000 0.00000 0.00000 0.06501 61 3PY 0.00000 0.08937 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.13377 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00197 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00048 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00725 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.01148 0.07642 0.00985 0.03968 0.00505 70 2S 0.00742 0.04644 0.00533 0.02044 0.00588 71 10 H 1S 0.09451 0.00052 0.00293 0.03457 0.05116 72 2S 0.05714 0.00045 0.00202 0.01574 0.04685 61 62 63 64 65 61 3PY 0.06453 62 3PZ 0.00000 0.16893 63 4XX 0.00000 0.00000 0.00162 64 4YY 0.00000 0.00000 -0.00031 0.00138 65 4ZZ 0.00000 0.00000 -0.00002 0.00006 0.00085 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.04096 0.00511 -0.00109 0.00426 -0.00058 70 2S 0.03751 0.00346 -0.00292 0.00434 -0.00012 71 10 H 1S -0.00003 0.00129 0.00682 -0.00116 -0.00071 72 2S 0.00017 0.00161 0.00568 -0.00332 -0.00077 66 67 68 69 70 66 4XY 0.00081 67 4XZ 0.00000 0.00034 68 4YZ 0.00000 0.00000 0.00055 69 9 H 1S 0.00163 0.00015 0.00118 0.21376 70 2S 0.00033 0.00002 0.00021 0.10563 0.13814 71 10 H 1S 0.00009 0.00045 -0.00001 -0.00052 -0.00818 72 2S 0.00001 0.00007 0.00000 -0.00827 -0.02506 71 72 71 10 H 1S 0.21421 72 2S 0.10632 0.13575 Gross orbital populations: 1 1 1 C 1S 1.99170 2 2S 0.70365 3 2PX 0.74207 4 2PY 0.73543 5 2PZ 0.57751 6 3S 0.58856 7 3PX 0.28421 8 3PY 0.25985 9 3PZ 0.43695 10 4XX 0.01239 11 4YY 0.00692 12 4ZZ -0.02282 13 4XY 0.00731 14 4XZ 0.00269 15 4YZ 0.00436 16 2 H 1S 0.52849 17 2S 0.32855 18 3 H 1S 0.52933 19 2S 0.32818 20 4 C 1S 1.99181 21 2S 0.71287 22 2PX 0.73685 23 2PY 0.74895 24 2PZ 0.57228 25 3S 0.50027 26 3PX 0.19599 27 3PY 0.21526 28 3PZ 0.40161 29 4XX 0.00255 30 4YY 0.00764 31 4ZZ -0.02240 32 4XY 0.01112 33 4XZ 0.00595 34 4YZ 0.00405 35 5 H 1S 0.53302 36 2S 0.33685 37 6 C 1S 1.99181 38 2S 0.71287 39 2PX 0.73685 40 2PY 0.74895 41 2PZ 0.57228 42 3S 0.50027 43 3PX 0.19599 44 3PY 0.21526 45 3PZ 0.40161 46 4XX 0.00255 47 4YY 0.00764 48 4ZZ -0.02240 49 4XY 0.01112 50 4XZ 0.00595 51 4YZ 0.00405 52 7 H 1S 0.53302 53 2S 0.33685 54 8 C 1S 1.99170 55 2S 0.70365 56 2PX 0.74207 57 2PY 0.73543 58 2PZ 0.57751 59 3S 0.58856 60 3PX 0.28421 61 3PY 0.25985 62 3PZ 0.43695 63 4XX 0.01239 64 4YY 0.00692 65 4ZZ -0.02282 66 4XY 0.00731 67 4XZ 0.00269 68 4YZ 0.00436 69 9 H 1S 0.52849 70 2S 0.32855 71 10 H 1S 0.52933 72 2S 0.32818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035373 0.367126 0.363233 0.662788 -0.052242 -0.039505 2 H 0.367126 0.563160 -0.042031 -0.033867 0.006015 -0.011230 3 H 0.363233 -0.042031 0.562602 -0.023069 -0.007757 0.004694 4 C 0.662788 -0.033867 -0.023069 4.771719 0.362343 0.436651 5 H -0.052242 0.006015 -0.007757 0.362343 0.606086 -0.045736 6 C -0.039505 -0.011230 0.004694 0.436651 -0.045736 4.771719 7 H 0.005280 0.000078 -0.000172 -0.045736 -0.004016 0.362343 8 C -0.017001 0.005618 0.000122 -0.039505 0.005280 0.662788 9 H 0.005618 0.002283 -0.000117 -0.011230 0.000078 -0.033867 10 H 0.000122 -0.000117 0.000002 0.004694 -0.000172 -0.023069 7 8 9 10 1 C 0.005280 -0.017001 0.005618 0.000122 2 H 0.000078 0.005618 0.002283 -0.000117 3 H -0.000172 0.000122 -0.000117 0.000002 4 C -0.045736 -0.039505 -0.011230 0.004694 5 H -0.004016 0.005280 0.000078 -0.000172 6 C 0.362343 0.662788 -0.033867 -0.023069 7 H 0.606086 -0.052242 0.006015 -0.007757 8 C -0.052242 5.035373 0.367126 0.363233 9 H 0.006015 0.367126 0.563160 -0.042031 10 H -0.007757 0.363233 -0.042031 0.562602 Mulliken charges: 1 1 C -0.330791 2 H 0.142964 3 H 0.142494 4 C -0.084788 5 H 0.130121 6 C -0.084788 7 H 0.130121 8 C -0.330791 9 H 0.142964 10 H 0.142494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045334 4 C 0.045334 6 C 0.045334 8 C -0.045334 APT charges: 1 1 C -0.106302 2 H 0.028018 3 H 0.025420 4 C 0.057875 5 H -0.005011 6 C 0.057875 7 H -0.005011 8 C -0.106301 9 H 0.028018 10 H 0.025420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052864 4 C 0.052864 6 C 0.052864 8 C -0.052864 Electronic spatial extent (au): = 306.8168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1204 Z= 0.0000 Tot= 0.1204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9281 YY= -22.7840 ZZ= -27.4390 XY= 0.0000 XZ= -0.6602 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4556 YY= 1.5997 ZZ= -3.0553 XY= 0.0000 XZ= -0.6602 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6237 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3792 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1379 YYZ= 0.0000 XYZ= -1.5536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0946 YYYY= -93.0603 ZZZZ= -32.8273 XXXY= 0.0000 XXXZ= -5.2693 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4606 ZZZY= 0.0000 XXYY= -63.4150 XXZZ= -58.5094 YYZZ= -22.0156 XXYZ= 0.0000 YYXZ= -0.2307 ZZXY= 0.0000 N-N= 1.046058471242D+02 E-N=-5.696694582396D+02 KE= 1.543939048596D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192082 15.876666 2 O -10.191765 15.883537 3 O -10.182375 15.879869 4 O -10.182373 15.879739 5 O -0.799197 1.524457 6 O -0.724054 1.584349 7 O -0.615929 1.368171 8 O -0.527655 1.281015 9 O -0.486335 0.956948 10 O -0.433220 1.282032 11 O -0.421003 1.133422 12 O -0.366470 1.189663 13 O -0.346235 1.205368 14 O -0.306498 1.028560 15 O -0.231135 1.123157 16 V -0.022827 1.234826 17 V 0.078201 1.365305 18 V 0.109603 0.948454 19 V 0.126103 0.988136 20 V 0.150537 0.966797 21 V 0.178696 1.100077 22 V 0.191667 1.319737 23 V 0.212337 1.001324 24 V 0.314786 1.255713 25 V 0.339473 1.462618 26 V 0.406355 1.359330 27 V 0.478056 1.539053 28 V 0.536582 1.976557 29 V 0.536621 1.651625 30 V 0.576831 2.129498 31 V 0.588427 2.008970 32 V 0.634617 1.593236 33 V 0.650911 2.241413 34 V 0.676299 2.318043 35 V 0.688113 2.257300 36 V 0.688985 2.325129 37 V 0.839600 2.645763 38 V 0.854506 2.752154 39 V 0.873508 2.769248 40 V 0.893526 2.667777 41 V 0.937298 2.665836 42 V 0.954942 2.530332 43 V 0.962723 2.768768 44 V 0.970477 1.945785 45 V 1.087824 2.267105 46 V 1.161962 2.235867 47 V 1.232506 2.310382 48 V 1.263928 2.378914 49 V 1.506001 2.647765 50 V 1.506847 2.693537 51 V 1.516534 2.634169 52 V 1.655321 2.780115 53 V 1.758990 2.908882 54 V 1.784111 3.089076 55 V 1.902606 3.254956 56 V 1.961710 3.294102 57 V 2.004424 3.357163 58 V 2.105746 3.479863 59 V 2.127878 3.346842 60 V 2.219163 3.623621 61 V 2.256322 3.568832 62 V 2.331215 3.619487 63 V 2.481298 3.938849 64 V 2.519282 3.956453 65 V 2.589698 4.060269 66 V 2.671862 4.572313 67 V 2.847314 4.743727 68 V 3.045664 4.905840 69 V 4.080505 10.127484 70 V 4.136219 10.100721 71 V 4.215129 10.055442 72 V 4.457022 10.020320 Total kinetic energy from orbitals= 1.543939048596D+02 Exact polarizability: 60.686 0.000 44.679 -0.712 0.000 17.984 Approx polarizability: 87.299 0.000 70.240 0.973 0.000 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1812 0.0003 0.0005 0.0008 3.4720 8.0117 Low frequencies --- 155.3812 275.5603 478.9783 Diagonal vibrational polarizability: 0.8539727 0.6492339 3.8021195 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 -- 155.3812 275.5603 478.9783 Red. masses -- 1.5216 2.5175 1.3417 Frc consts -- 0.0216 0.1126 0.1814 IR Inten -- 0.1272 0.0015 10.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.08 0.23 0.07 0.01 -0.04 0.02 0.04 2 1 0.05 0.15 0.45 0.47 -0.05 -0.07 -0.25 -0.01 -0.27 3 1 -0.02 -0.04 -0.11 0.22 0.37 0.05 0.04 -0.03 0.48 4 6 -0.02 -0.03 -0.12 0.01 -0.10 0.02 0.05 0.06 -0.08 5 1 -0.08 -0.10 -0.47 -0.11 -0.03 0.07 0.09 0.15 0.28 6 6 0.02 -0.03 0.12 -0.01 -0.10 -0.02 0.05 -0.06 -0.08 7 1 0.08 -0.10 0.47 0.11 -0.03 -0.07 0.09 -0.15 0.28 8 6 -0.01 0.03 -0.08 -0.23 0.07 -0.01 -0.04 -0.02 0.04 9 1 -0.05 0.15 -0.45 -0.47 -0.05 0.07 -0.25 0.01 -0.27 10 1 0.02 -0.04 0.11 -0.22 0.37 -0.05 0.04 0.03 0.48 4 5 6 A A A Frequencies -- 613.6746 757.4554 892.4305 Red. masses -- 1.7483 1.6656 2.0713 Frc consts -- 0.3879 0.5630 0.9720 IR Inten -- 5.1697 2.7716 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.02 -0.02 -0.01 0.14 -0.03 0.00 2 1 -0.33 0.22 0.20 0.14 0.04 0.28 -0.29 0.10 -0.08 3 1 -0.07 -0.37 -0.27 -0.07 -0.10 -0.58 0.19 -0.53 0.09 4 6 0.09 0.14 0.04 0.03 0.03 0.16 0.16 0.06 -0.03 5 1 -0.05 0.12 -0.19 0.06 -0.07 -0.11 0.11 0.06 -0.09 6 6 0.09 -0.14 0.04 -0.03 0.03 -0.16 -0.16 0.06 0.03 7 1 -0.05 -0.12 -0.19 -0.06 -0.07 0.11 -0.11 0.06 0.09 8 6 -0.05 -0.04 -0.02 -0.02 -0.02 0.01 -0.14 -0.03 0.00 9 1 -0.33 -0.22 0.20 -0.14 0.04 -0.28 0.29 0.10 0.08 10 1 -0.07 0.37 -0.27 0.07 -0.10 0.58 -0.19 -0.53 -0.09 7 8 9 A A A Frequencies -- 934.3458 935.2346 1025.6530 Red. masses -- 1.3986 1.3599 1.1107 Frc consts -- 0.7194 0.7008 0.6884 IR Inten -- 3.7843 69.9835 1.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.12 -0.02 -0.03 -0.11 0.02 0.01 0.00 2 1 -0.06 -0.15 -0.48 0.06 0.14 0.46 -0.05 0.14 0.29 3 1 -0.09 -0.09 -0.45 0.08 0.12 0.48 0.00 -0.15 -0.18 4 6 -0.02 -0.02 -0.05 0.01 0.01 0.04 -0.03 -0.02 -0.05 5 1 -0.01 0.00 0.03 -0.01 -0.01 -0.04 -0.04 0.17 0.55 6 6 0.02 -0.02 0.05 0.01 -0.01 0.04 0.03 -0.02 0.05 7 1 0.01 0.00 -0.03 -0.01 0.01 -0.04 0.04 0.17 -0.55 8 6 0.00 0.04 -0.12 -0.02 0.03 -0.11 -0.02 0.01 0.00 9 1 0.06 -0.15 0.48 0.06 -0.14 0.46 0.05 0.14 -0.29 10 1 0.09 -0.09 0.45 0.08 -0.12 0.48 0.00 -0.15 0.18 10 11 12 A A A Frequencies -- 1037.2765 1076.3873 1115.0667 Red. masses -- 1.0856 1.4668 1.5895 Frc consts -- 0.6882 1.0013 1.1645 IR Inten -- 25.1962 0.0203 6.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.06 -0.02 -0.12 -0.01 0.02 2 1 -0.07 -0.09 -0.34 -0.33 0.17 -0.08 0.30 -0.17 0.00 3 1 0.04 0.04 0.23 0.05 -0.22 0.06 -0.17 0.46 -0.12 4 6 0.01 0.01 0.06 -0.08 -0.06 0.08 0.08 0.07 0.00 5 1 -0.11 -0.12 -0.53 -0.51 0.06 -0.14 0.30 -0.05 -0.08 6 6 0.01 -0.01 0.06 0.08 -0.06 -0.08 0.08 -0.07 0.00 7 1 -0.11 0.12 -0.53 0.51 0.06 0.14 0.30 0.05 -0.08 8 6 0.01 0.00 0.00 -0.02 0.06 0.02 -0.12 0.01 0.02 9 1 -0.07 0.09 -0.34 0.33 0.17 0.08 0.30 0.17 0.00 10 1 0.04 -0.04 0.23 -0.05 -0.22 -0.06 -0.17 -0.46 -0.12 13 14 15 A A A Frequencies -- 1324.0033 1358.5162 1458.0019 Red. masses -- 1.2774 1.2936 1.1604 Frc consts -- 1.3193 1.4066 1.4534 IR Inten -- 0.3581 0.1245 1.2680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.02 -0.01 -0.08 0.02 0.01 -0.03 0.01 2 1 -0.27 0.20 -0.02 0.29 -0.20 0.01 -0.40 0.15 0.02 3 1 -0.01 0.05 -0.02 0.00 -0.04 0.01 -0.06 0.46 -0.12 4 6 -0.02 -0.06 0.03 0.03 0.07 -0.02 0.05 -0.06 0.00 5 1 0.52 -0.32 0.00 -0.51 0.33 -0.02 -0.26 0.09 0.02 6 6 -0.02 0.06 0.03 -0.03 0.07 0.02 0.05 0.06 0.00 7 1 0.52 0.32 0.00 0.51 0.33 0.02 -0.26 -0.09 0.02 8 6 0.00 -0.09 -0.02 0.01 -0.08 -0.02 0.01 0.03 0.01 9 1 -0.27 -0.20 -0.02 -0.29 -0.20 -0.01 -0.40 -0.15 0.02 10 1 -0.01 -0.05 -0.02 0.00 -0.04 -0.01 -0.06 -0.46 -0.12 16 17 18 A A A Frequencies -- 1485.8167 1695.6714 1720.1303 Red. masses -- 1.2732 4.7485 3.7013 Frc consts -- 1.6560 8.0443 6.4524 IR Inten -- 6.5075 1.6707 2.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.18 -0.20 0.03 -0.15 0.18 -0.03 2 1 -0.39 0.14 0.03 -0.43 0.00 0.01 0.34 0.01 -0.06 3 1 -0.07 0.51 -0.14 0.15 0.29 -0.07 -0.12 -0.29 0.12 4 6 0.10 -0.03 0.00 -0.26 0.17 -0.02 0.16 -0.20 0.02 5 1 -0.16 0.10 0.01 0.18 -0.02 -0.07 -0.38 0.03 0.06 6 6 -0.10 -0.03 0.00 0.26 0.17 0.02 0.16 0.20 0.02 7 1 0.16 0.10 -0.01 -0.18 -0.02 0.07 -0.38 -0.03 0.06 8 6 0.00 -0.03 -0.01 -0.18 -0.20 -0.03 -0.15 -0.18 -0.03 9 1 0.39 0.14 -0.03 0.43 0.00 -0.01 0.34 -0.01 -0.06 10 1 0.07 0.51 0.14 -0.15 0.29 0.07 -0.12 0.29 0.12 19 20 21 A A A Frequencies -- 3141.0651 3153.9177 3164.7261 Red. masses -- 1.0843 1.0791 1.0626 Frc consts -- 6.3030 6.3241 6.2704 IR Inten -- 12.6005 35.8892 6.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01 2 1 -0.01 -0.02 0.01 0.07 0.16 -0.06 0.19 0.47 -0.17 3 1 0.11 0.01 -0.02 -0.24 -0.02 0.04 -0.44 -0.04 0.08 4 6 0.02 0.05 -0.02 -0.02 -0.05 0.01 0.00 0.01 0.00 5 1 -0.28 -0.61 0.19 0.26 0.55 -0.17 -0.03 -0.08 0.02 6 6 0.02 -0.05 -0.02 0.02 -0.05 -0.01 0.00 -0.01 0.00 7 1 -0.28 0.61 0.19 -0.26 0.55 0.17 -0.03 0.08 0.02 8 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.04 0.01 9 1 -0.01 0.02 0.01 -0.07 0.16 0.06 0.19 -0.47 -0.17 10 1 0.11 -0.01 -0.02 0.24 -0.02 -0.04 -0.44 0.04 0.08 22 23 24 A A A Frequencies -- 3168.9126 3245.0303 3247.3253 Red. masses -- 1.0698 1.1162 1.1165 Frc consts -- 6.3294 6.9254 6.9371 IR Inten -- 0.1404 23.0643 8.7717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.06 0.04 -0.02 -0.06 -0.04 0.02 2 1 -0.18 -0.44 0.16 -0.15 -0.40 0.14 0.15 0.41 -0.15 3 1 0.40 0.04 -0.07 -0.53 -0.03 0.09 0.52 0.03 -0.09 4 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.12 0.25 -0.08 -0.03 -0.06 0.02 0.03 0.06 -0.02 6 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.12 0.25 0.08 -0.03 0.06 0.02 -0.03 0.06 0.02 8 6 0.02 0.04 0.01 0.06 -0.04 -0.02 0.06 -0.04 -0.02 9 1 0.18 -0.44 -0.16 -0.15 0.40 0.14 -0.15 0.41 0.15 10 1 -0.40 0.04 0.07 -0.53 0.03 0.09 -0.52 0.03 0.09 ------------------- - 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 -- 83.92926 322.17294 398.49847 X 0.99998 0.00000 -0.00583 Y 0.00000 1.00000 0.00000 Z 0.00583 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03199 0.26884 0.21735 Rotational constants (GHZ): 21.50312 5.60178 4.52885 Zero-point vibrational energy 224063.9 (Joules/Mol) 53.55256 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 396.47 689.14 882.94 1089.81 (Kelvin) 1284.01 1344.31 1345.59 1475.68 1492.41 1548.68 1604.33 1904.94 1954.60 2097.74 2137.76 2439.69 2474.88 4519.29 4537.78 4553.33 4559.35 4668.87 4672.17 Zero-point correction= 0.085341 (Hartree/Particle) Thermal correction to Energy= 0.090044 Thermal correction to Enthalpy= 0.090989 Thermal correction to Gibbs Free Energy= 0.058638 Sum of electronic and zero-point Energies= -155.901144 Sum of electronic and thermal Energies= -155.896441 Sum of electronic and thermal Enthalpies= -155.895497 Sum of electronic and thermal Free Energies= -155.927848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.504 15.771 68.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.892 Vibrational 54.726 9.809 6.312 Vibration 1 0.620 1.897 2.605 Vibration 2 0.677 1.719 1.561 Vibration 3 0.835 1.297 0.713 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.106807D-26 -26.971400 -62.103945 Total V=0 0.191801D+13 12.282852 28.282312 Vib (Bot) 0.184046D-38 -38.735073 -89.190803 Vib (Bot) 1 0.130292D+01 0.114917 0.264606 Vib (Bot) 2 0.699336D+00 -0.155314 -0.357624 Vib (Bot) 3 0.349480D+00 -0.456578 -1.051310 Vib (Bot) 4 0.239893D+00 -0.619983 -1.427564 Vib (V=0) 0.330506D+01 0.519179 1.195454 Vib (V=0) 1 0.189556D+01 0.277738 0.639515 Vib (V=0) 2 0.135969D+01 0.133441 0.307259 Vib (V=0) 3 0.111003D+01 0.045335 0.104387 Vib (V=0) 4 0.105457D+01 0.023076 0.053134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371587D+05 4.570061 10.522954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009884 0.000026474 -0.000014948 2 1 0.000000014 -0.000002609 0.000007852 3 1 0.000002397 -0.000010080 0.000005559 4 6 0.000019792 -0.000023936 -0.000009978 5 1 -0.000005952 0.000010145 0.000005461 6 6 -0.000019792 -0.000023923 0.000009962 7 1 0.000005949 0.000010142 -0.000005447 8 6 0.000009883 0.000026479 0.000014930 9 1 -0.000000013 -0.000002612 -0.000007840 10 1 -0.000002395 -0.000010082 -0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026479 RMS 0.000012807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015554 RMS 0.000007835 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 --- 0.00337 0.02389 0.02396 0.03016 0.03069 Eigenvalues --- 0.03937 0.03996 0.10657 0.10909 0.11307 Eigenvalues --- 0.11318 0.13373 0.13675 0.17350 0.17386 Eigenvalues --- 0.34366 0.35193 0.35371 0.36151 0.36361 Eigenvalues --- 0.36538 0.36645 0.61618 0.62923 Angle between quadratic step and forces= 54.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022613 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 0.00000 0.00000 0.00002 0.00002 2.05457 R2 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 R3 2.53069 -0.00002 0.00000 -0.00004 -0.00004 2.53065 R4 2.06084 0.00001 0.00000 0.00002 0.00002 2.06086 R5 2.77814 0.00001 0.00000 0.00004 0.00004 2.77818 R6 2.06084 0.00001 0.00000 0.00002 0.00002 2.06086 R7 2.53069 -0.00002 0.00000 -0.00004 -0.00004 2.53065 R8 2.05455 0.00000 0.00000 0.00002 0.00002 2.05457 R9 2.05255 0.00000 0.00000 0.00000 0.00000 2.05255 A1 2.03719 -0.00001 0.00000 -0.00007 -0.00007 2.03712 A2 2.12611 -0.00001 0.00000 -0.00007 -0.00007 2.12604 A3 2.11982 0.00002 0.00000 0.00014 0.00014 2.11996 A4 2.06852 0.00001 0.00000 0.00012 0.00012 2.06864 A5 2.19627 0.00000 0.00000 -0.00005 -0.00005 2.19622 A6 2.01816 -0.00001 0.00000 -0.00007 -0.00007 2.01809 A7 2.01816 -0.00001 0.00000 -0.00007 -0.00007 2.01809 A8 2.19627 0.00000 0.00000 -0.00005 -0.00005 2.19622 A9 2.06852 0.00001 0.00000 0.00012 0.00012 2.06864 A10 2.12611 -0.00001 0.00000 -0.00007 -0.00007 2.12604 A11 2.11982 0.00002 0.00000 0.00014 0.00014 2.11996 A12 2.03719 -0.00001 0.00000 -0.00007 -0.00007 2.03712 D1 3.08341 -0.00001 0.00000 -0.00024 -0.00024 3.08317 D2 -0.03436 0.00000 0.00000 -0.00006 -0.00006 -0.03442 D3 -0.04543 0.00000 0.00000 -0.00006 -0.00006 -0.04548 D4 3.11999 0.00001 0.00000 0.00012 0.00012 3.12011 D5 2.63775 0.00000 0.00000 -0.00026 -0.00026 2.63748 D6 -0.52707 -0.00001 0.00000 -0.00044 -0.00044 -0.52750 D7 -0.48063 0.00000 0.00000 -0.00009 -0.00009 -0.48072 D8 2.63775 0.00000 0.00000 -0.00026 -0.00026 2.63748 D9 -0.03436 0.00000 0.00000 -0.00006 -0.00006 -0.03442 D10 3.11999 0.00001 0.00000 0.00012 0.00012 3.12011 D11 3.08341 -0.00001 0.00000 -0.00024 -0.00024 3.08317 D12 -0.04543 0.00000 0.00000 -0.00006 -0.00006 -0.04548 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.028186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3392 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3392 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7223 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8173 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4566 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5177 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8372 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6322 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6322 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8372 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5177 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8173 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.4566 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7223 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 176.6665 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.9685 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -2.6027 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7623 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 151.1317 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -30.1987 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -27.5379 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 151.1317 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -1.9685 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 178.7624 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 176.6664 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -2.6027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C4H6|BW1114|17-Oct -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-3.2689824321,1.7959471512,-1.6388 907072|H,-3.6361932805,0.8336585327,-1.2907431734|H,-2.2029355614,1.87 07104489,-1.8330701294|C,-4.0852562797,2.8441205751,-1.8075419017|H,-3 .6514840914,3.7990961309,-2.1061498443|C,-5.5404987441,2.8441204318,-1 .5988736746|H,-5.9742709,3.7990955796,-1.3002643891|C,-6.356772664,1.7 959473593,-1.7675267131|H,-5.9895618883,0.8336593468,-2.1156760008|H,- 7.4228195785,1.8707104737,-1.5733474565||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-155.9864856|RMSD=3.349e-010|RMSF=1.281e-005|ZeroPoint=0.0853 414|Thermal=0.0900444|Dipole=0.,0.0473741,-0.0000001|DipoleDeriv=-0.06 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:30:26 2016.