Entering Link 1 = C:\G03W\l1.exe PID= 4560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/ooa08/Desktop/MODULE 3 MODELS/DIELS ALDER MODELS/Cis b utadiene/631Gd Minimisation/cisbutadiene6-31Gminimisation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Cis butadiene optimisation 631G d --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 2 D2 0 H 2 B5 1 A4 4 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 1 A7 2 D6 0 H 4 B9 1 A8 2 D7 0 Variables: B1 1.44957 B2 1.3351 B3 1.3351 B4 1.10524 B5 1.10524 B6 1.09771 B7 1.09766 B8 1.09771 B9 1.09766 A1 125.66229 A2 125.66224 A3 119.82494 A4 114.51288 A5 121.90669 A6 123.13923 A7 121.90663 A8 123.1392 D1 0. D2 -180. D3 180. D4 180. D5 0. D6 180. D7 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4496 estimate D2E/DX2 ! ! R2 R(1,4) 1.3351 estimate D2E/DX2 ! ! R3 R(1,5) 1.1052 estimate D2E/DX2 ! ! R4 R(2,3) 1.3351 estimate D2E/DX2 ! ! R5 R(2,6) 1.1052 estimate D2E/DX2 ! ! R6 R(3,7) 1.0977 estimate D2E/DX2 ! ! R7 R(3,8) 1.0977 estimate D2E/DX2 ! ! R8 R(4,9) 1.0977 estimate D2E/DX2 ! ! R9 R(4,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.6622 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.5128 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.8249 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.6623 estimate D2E/DX2 ! ! A5 A(1,2,6) 114.5129 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.8248 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.9067 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.1392 estimate D2E/DX2 ! ! A9 A(7,3,8) 114.9541 estimate D2E/DX2 ! ! A10 A(1,4,9) 121.9066 estimate D2E/DX2 ! ! A11 A(1,4,10) 123.1392 estimate D2E/DX2 ! ! A12 A(9,4,10) 114.9542 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,10) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,4,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,8) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449575 3 6 0 1.084725 0.000000 2.227947 4 6 0 1.084726 0.000000 -0.778371 5 1 0 -1.005620 0.000000 -0.458559 6 1 0 -1.005620 0.000000 1.908135 7 1 0 1.012824 0.000000 3.323298 8 1 0 2.108112 0.000000 1.831032 9 1 0 1.012825 0.000000 -1.873724 10 1 0 2.108113 0.000000 -0.381455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449575 0.000000 3 C 2.477978 1.335100 0.000000 4 C 1.335100 2.477978 3.006318 0.000000 5 H 1.105236 2.156906 3.403947 2.114669 0.000000 6 H 2.156907 1.105237 2.114668 3.403948 2.366694 7 H 3.474208 2.129942 1.097709 4.102299 4.286789 8 H 2.792278 2.142346 1.097662 2.802910 3.864914 9 H 2.129943 3.474209 4.102301 1.097710 2.465119 10 H 2.142346 2.792277 2.802909 1.097662 3.114687 6 7 8 9 10 6 H 0.000000 7 H 2.465117 0.000000 8 H 3.114686 1.851084 0.000000 9 H 4.286791 5.197022 3.863273 0.000000 10 H 3.864913 3.863270 2.212488 1.851087 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925116 0.000000 2 6 0 -0.900835 -0.210561 0.000000 3 6 0 -0.534718 -1.494481 0.000000 4 6 0 1.333552 0.860835 0.000000 5 1 0 -0.502888 1.909317 0.000000 6 1 0 -1.973664 0.055117 0.000000 7 1 0 -1.271753 -2.307958 0.000000 8 1 0 0.513722 -1.819498 0.000000 9 1 0 1.957925 1.763678 0.000000 10 1 0 1.888667 -0.086112 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7810022 5.8946831 4.5921003 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0814122435 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 5279892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.984347965 A.U. after 12 cycles Convg = 0.4560D-08 -V/T = 2.0104 S**2 = 0.0000 ********************************************************************** 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 -- -10.19132 -10.19096 -10.18385 -10.18384 -0.80268 Alpha occ. eigenvalues -- -0.72148 -0.61905 -0.52268 -0.48708 -0.44002 Alpha occ. eigenvalues -- -0.41035 -0.35819 -0.34661 -0.32079 -0.22597 Alpha virt. eigenvalues -- -0.03053 0.09718 0.09962 0.10984 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20646 0.20671 0.30699 0.34538 Alpha virt. eigenvalues -- 0.44448 0.46971 0.52603 0.53650 0.58973 Alpha virt. eigenvalues -- 0.59674 0.62558 0.63805 0.67781 0.69214 Alpha virt. eigenvalues -- 0.69241 0.82543 0.84951 0.87649 0.87800 Alpha virt. eigenvalues -- 0.93191 0.96495 0.98074 1.07340 1.07556 Alpha virt. eigenvalues -- 1.18839 1.22367 1.34124 1.45304 1.47674 Alpha virt. eigenvalues -- 1.52389 1.65883 1.75486 1.78627 1.87380 Alpha virt. eigenvalues -- 1.95418 2.00447 2.09865 2.18991 2.20832 Alpha virt. eigenvalues -- 2.25698 2.28205 2.54797 2.55764 2.56159 Alpha virt. eigenvalues -- 2.63049 2.88053 3.08634 4.07503 4.14474 Alpha virt. eigenvalues -- 4.19620 4.47682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745906 0.453584 -0.041096 0.653719 0.362781 -0.044416 2 C 0.453584 4.745891 0.653730 -0.041096 -0.044415 0.362779 3 C -0.041096 0.653730 5.066979 -0.025010 0.006855 -0.055246 4 C 0.653719 -0.041096 -0.025010 5.066969 -0.055244 0.006855 5 H 0.362781 -0.044415 0.006855 -0.055244 0.613129 -0.007376 6 H -0.044416 0.362779 -0.055246 0.006855 -0.007376 0.613134 7 H 0.004567 -0.020361 0.362528 0.000141 -0.000171 -0.007525 8 H -0.013774 -0.029584 0.362819 0.005684 0.000026 0.005581 9 H -0.020364 0.004566 0.000141 0.362528 -0.007525 -0.000171 10 H -0.029586 -0.013772 0.005684 0.362822 0.005581 0.000026 7 8 9 10 1 C 0.004567 -0.013774 -0.020364 -0.029586 2 C -0.020361 -0.029584 0.004566 -0.013772 3 C 0.362528 0.362819 0.000141 0.005684 4 C 0.000141 0.005684 0.362528 0.362822 5 H -0.000171 0.000026 -0.007525 0.005581 6 H -0.007525 0.005581 -0.000171 0.000026 7 H 0.561979 -0.043230 0.000000 -0.000111 8 H -0.043230 0.568232 -0.000111 0.004197 9 H 0.000000 -0.000111 0.561982 -0.043231 10 H -0.000111 0.004197 -0.043231 0.568239 Mulliken atomic charges: 1 1 C -0.071322 2 C -0.071323 3 C -0.337383 4 C -0.337368 5 H 0.126358 6 H 0.126359 7 H 0.142184 8 H 0.140160 9 H 0.142185 10 H 0.140151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055036 2 C 0.055036 3 C -0.055040 4 C -0.055032 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 302.0984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0561 Y= 0.0445 Z= 0.0000 Tot= 0.0716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6165 YY= -22.7663 ZZ= -27.9119 XY= -0.3205 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8150 YY= 1.6653 ZZ= -3.4803 XY= -0.3205 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0708 YYY= -0.0948 ZZZ= 0.0000 XYY= -0.1754 XXY= 0.2902 XXZ= 0.0000 XZZ= -0.1685 YZZ= 0.1338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.0881 YYYY= -199.9318 ZZZZ= -28.8790 XXXY= -39.6443 XXXZ= 0.0000 YYYX= -37.0311 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1469 XXZZ= -36.5253 YYZZ= -44.1625 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.3369 N-N= 1.050814122435D+02 E-N=-5.706018765564D+02 KE= 1.543716185990D+02 Symmetry A' KE= 1.501247321572D+02 Symmetry A" KE= 4.246886441866D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011115336 0.000000000 -0.011926080 2 6 -0.011106978 0.000000000 0.011917347 3 6 0.008625732 0.000000000 0.014775640 4 6 0.008675613 0.000000000 -0.014770117 5 1 0.010622785 0.000000000 0.001012351 6 1 0.010614180 0.000000000 -0.001014807 7 1 -0.000826113 0.000000000 -0.007605142 8 1 -0.007320929 0.000000000 0.001311991 9 1 -0.000825878 0.000000000 0.007600574 10 1 -0.007343077 0.000000000 -0.001301757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014775640 RMS 0.007240577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019385029 RMS 0.005873029 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01433 0.02226 0.02226 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33110 0.33110 0.33937 0.33937 0.33942 Eigenvalues --- 0.33942 0.38301 0.58317 0.583171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.68291233D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06355178 RMS(Int)= 0.00073338 Iteration 2 RMS(Cart)= 0.00095351 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73930 0.01939 0.00000 0.05013 0.05013 2.78943 R2 2.52297 0.00534 0.00000 0.00911 0.00911 2.53208 R3 2.08859 -0.01008 0.00000 -0.03012 -0.03012 2.05847 R4 2.52297 0.00534 0.00000 0.00910 0.00910 2.53207 R5 2.08859 -0.01008 0.00000 -0.03011 -0.03011 2.05849 R6 2.07437 -0.00754 0.00000 -0.02197 -0.02197 2.05240 R7 2.07428 -0.00730 0.00000 -0.02127 -0.02127 2.05302 R8 2.07437 -0.00753 0.00000 -0.02195 -0.02195 2.05242 R9 2.07428 -0.00732 0.00000 -0.02134 -0.02134 2.05295 A1 2.19322 0.00852 0.00000 0.03809 0.03809 2.23131 A2 1.99863 -0.00062 0.00000 0.00317 0.00317 2.00179 A3 2.09134 -0.00790 0.00000 -0.04126 -0.04126 2.05008 A4 2.19322 0.00853 0.00000 0.03812 0.03812 2.23134 A5 1.99863 -0.00062 0.00000 0.00318 0.00318 2.00180 A6 2.09134 -0.00790 0.00000 -0.04129 -0.04129 2.05005 A7 2.12767 -0.00083 0.00000 -0.00510 -0.00510 2.12257 A8 2.14918 -0.00106 0.00000 -0.00649 -0.00649 2.14270 A9 2.00633 0.00190 0.00000 0.01159 0.01159 2.01791 A10 2.12767 -0.00084 0.00000 -0.00514 -0.00514 2.12253 A11 2.14918 -0.00107 0.00000 -0.00655 -0.00655 2.14263 A12 2.00633 0.00191 0.00000 0.01169 0.01169 2.01802 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019385 0.000450 NO RMS Force 0.005873 0.000300 NO Maximum Displacement 0.176243 0.001800 NO RMS Displacement 0.063165 0.001200 NO Predicted change in Energy=-1.865582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021711 0.000000 -0.013277 2 6 0 0.021719 0.000000 1.462826 3 6 0 1.079801 0.000000 2.284918 4 6 0 1.079810 0.000000 -0.835352 5 1 0 -0.967970 0.000000 -0.468356 6 1 0 -0.967962 0.000000 1.917926 7 1 0 0.961913 0.000000 3.364585 8 1 0 2.104611 0.000000 1.924296 9 1 0 0.961897 0.000000 -1.915029 10 1 0 2.104556 0.000000 -0.474658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476103 0.000000 3 C 2.530070 1.339916 0.000000 4 C 1.339919 2.530056 3.120270 0.000000 5 H 1.089296 2.170010 3.431309 2.080407 0.000000 6 H 2.170023 1.089304 2.080389 3.431314 2.386282 7 H 3.506270 2.121474 1.086084 4.201592 4.291373 8 H 2.844761 2.133400 1.086409 2.943786 3.894296 9 H 2.121464 3.506257 4.201602 1.086096 2.411898 10 H 2.133334 2.844654 2.943703 1.086372 3.072533 6 7 8 9 10 6 H 0.000000 7 H 2.411895 0.000000 8 H 3.072580 1.838530 0.000000 9 H 4.291375 5.279614 4.005773 0.000000 10 H 3.894204 4.005674 2.398954 1.838569 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891024 -0.251122 0.000000 2 6 0 0.000000 0.925719 0.000000 3 6 0 1.339811 0.942456 0.000000 4 6 0 -0.543667 -1.545233 0.000000 5 1 0 -1.954762 -0.016539 0.000000 6 1 0 -0.514326 1.885955 0.000000 7 1 0 1.897541 1.874398 0.000000 8 1 0 1.939175 0.036339 0.000000 9 1 0 -1.289400 -2.334846 0.000000 10 1 0 0.491052 -1.876231 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7123495 5.5350347 4.4106475 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2221800207 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5280184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985867976 A.U. after 13 cycles Convg = 0.5393D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096677 0.000000000 0.001723542 2 6 -0.000122609 0.000000000 -0.001701900 3 6 0.001326810 0.000000000 -0.000516414 4 6 0.001218000 0.000000000 0.000521079 5 1 -0.000522997 0.000000000 0.000375962 6 1 -0.000511341 0.000000000 -0.000377770 7 1 -0.001212053 0.000000000 -0.000222788 8 1 0.000532193 0.000000000 -0.001185998 9 1 -0.001206203 0.000000000 0.000234569 10 1 0.000594876 0.000000000 0.001149717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723542 RMS 0.000750263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004004870 RMS 0.001157476 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.15D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01433 0.02208 0.02208 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.15339 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16319 0.22000 0.24103 Eigenvalues --- 0.32649 0.33110 0.33690 0.33937 0.33942 Eigenvalues --- 0.34190 0.41964 0.58317 0.585581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.27920978D-05. Quartic linear search produced a step of -0.13656. Iteration 1 RMS(Cart)= 0.01429194 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00005197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78943 -0.00400 -0.00685 -0.00147 -0.00832 2.78111 R2 2.53208 -0.00068 -0.00124 0.00038 -0.00086 2.53122 R3 2.05847 0.00032 0.00411 -0.00369 0.00043 2.05890 R4 2.53207 -0.00068 -0.00124 0.00038 -0.00086 2.53121 R5 2.05849 0.00031 0.00411 -0.00371 0.00041 2.05889 R6 2.05240 -0.00009 0.00300 -0.00352 -0.00052 2.05188 R7 2.05302 0.00089 0.00290 -0.00093 0.00198 2.05499 R8 2.05242 -0.00010 0.00300 -0.00356 -0.00056 2.05187 R9 2.05295 0.00095 0.00291 -0.00079 0.00213 2.05507 A1 2.23131 -0.00238 -0.00520 -0.00375 -0.00895 2.22236 A2 2.00179 0.00062 -0.00043 0.00197 0.00154 2.00333 A3 2.05008 0.00176 0.00563 0.00177 0.00741 2.05749 A4 2.23134 -0.00241 -0.00521 -0.00387 -0.00907 2.22226 A5 2.00180 0.00062 -0.00043 0.00197 0.00154 2.00334 A6 2.05005 0.00178 0.00564 0.00189 0.00753 2.05758 A7 2.12257 -0.00105 0.00070 -0.00640 -0.00571 2.11687 A8 2.14270 -0.00044 0.00089 -0.00328 -0.00240 2.14030 A9 2.01791 0.00149 -0.00158 0.00969 0.00810 2.02602 A10 2.12253 -0.00105 0.00070 -0.00641 -0.00571 2.11682 A11 2.14263 -0.00039 0.00089 -0.00302 -0.00213 2.14050 A12 2.01802 0.00144 -0.00160 0.00944 0.00784 2.02586 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.045481 0.001800 NO RMS Displacement 0.014312 0.001200 NO Predicted change in Energy=-7.160399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017343 0.000000 -0.011027 2 6 0 0.017289 0.000000 1.460674 3 6 0 1.082391 0.000000 2.272900 4 6 0 1.082428 0.000000 -0.823283 5 1 0 -0.971823 0.000000 -0.467763 6 1 0 -0.971903 0.000000 1.917347 7 1 0 0.968123 0.000000 3.352680 8 1 0 2.103996 0.000000 1.900229 9 1 0 0.968084 0.000000 -1.903046 10 1 0 2.104157 0.000000 -0.450832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471701 0.000000 3 C 2.520049 1.339460 0.000000 4 C 1.339464 2.520115 3.096182 0.000000 5 H 1.089522 2.167305 3.425059 2.084788 0.000000 6 H 2.167311 1.089519 2.084837 3.425102 2.385110 7 H 3.495499 2.117493 1.085810 4.177527 4.284762 8 H 2.829668 2.132500 1.087456 2.908800 3.881759 9 H 2.117461 3.495514 4.177509 1.085800 2.413146 10 H 2.132656 2.829996 2.909076 1.087497 3.076027 6 7 8 9 10 6 H 0.000000 7 H 2.413273 0.000000 8 H 3.075947 1.843861 0.000000 9 H 4.284734 5.255726 3.969281 0.000000 10 H 3.882064 3.969544 2.351061 1.843797 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.926247 0.000000 2 6 0 -0.893900 -0.242875 0.000000 3 6 0 -0.541071 -1.535031 0.000000 4 6 0 1.339463 0.924631 0.000000 5 1 0 -0.508414 1.889873 0.000000 6 1 0 -1.957104 -0.004869 0.000000 7 1 0 -1.287667 -2.323433 0.000000 8 1 0 0.496863 -1.859456 0.000000 9 1 0 1.904433 1.851869 0.000000 10 1 0 1.924938 0.008186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5174720 5.6100301 4.4498629 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4376824182 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5280184. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.985952278 A.U. after 13 cycles Convg = 0.3853D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261321 0.000000000 0.000401763 2 6 -0.000239137 0.000000000 -0.000424278 3 6 0.000794287 0.000000000 0.000340643 4 6 0.000900829 0.000000000 -0.000348770 5 1 -0.000060792 0.000000000 -0.000102906 6 1 -0.000068526 0.000000000 0.000103865 7 1 -0.000346741 0.000000000 0.000033571 8 1 -0.000151610 0.000000000 -0.000272464 9 1 -0.000351605 0.000000000 -0.000045337 10 1 -0.000215384 0.000000000 0.000313913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900829 RMS 0.000298101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000492564 RMS 0.000184877 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.18D+00 RLast= 2.37D-02 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01433 0.02210 0.02210 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.13425 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16383 0.21994 0.22939 Eigenvalues --- 0.32577 0.33110 0.33698 0.33937 0.33941 Eigenvalues --- 0.34343 0.41028 0.58317 0.595781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.03972344D-06. Quartic linear search produced a step of 0.12637. Iteration 1 RMS(Cart)= 0.00212921 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78111 -0.00022 -0.00105 0.00053 -0.00052 2.78059 R2 2.53122 0.00030 -0.00011 0.00074 0.00063 2.53185 R3 2.05890 0.00010 0.00005 0.00016 0.00021 2.05911 R4 2.53121 0.00031 -0.00011 0.00075 0.00064 2.53185 R5 2.05889 0.00010 0.00005 0.00017 0.00023 2.05912 R6 2.05188 0.00007 -0.00007 0.00018 0.00012 2.05200 R7 2.05499 -0.00004 0.00025 -0.00047 -0.00022 2.05477 R8 2.05187 0.00008 -0.00007 0.00025 0.00018 2.05204 R9 2.05507 -0.00010 0.00027 -0.00068 -0.00041 2.05466 A1 2.22236 -0.00026 -0.00113 -0.00013 -0.00126 2.22110 A2 2.00333 0.00019 0.00019 0.00095 0.00114 2.00447 A3 2.05749 0.00007 0.00094 -0.00082 0.00012 2.05761 A4 2.22226 -0.00022 -0.00115 0.00008 -0.00107 2.22120 A5 2.00334 0.00019 0.00019 0.00094 0.00114 2.00448 A6 2.05758 0.00004 0.00095 -0.00102 -0.00007 2.05751 A7 2.11687 -0.00024 -0.00072 -0.00103 -0.00175 2.11512 A8 2.14030 -0.00020 -0.00030 -0.00116 -0.00146 2.13884 A9 2.02602 0.00044 0.00102 0.00219 0.00321 2.02923 A10 2.11682 -0.00023 -0.00072 -0.00099 -0.00171 2.11511 A11 2.14050 -0.00026 -0.00027 -0.00160 -0.00187 2.13863 A12 2.02586 0.00049 0.00099 0.00259 0.00358 2.02944 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.007913 0.001800 NO RMS Displacement 0.002129 0.001200 NO Predicted change in Energy=-3.337352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016852 0.000000 -0.010963 2 6 0 0.016896 0.000000 1.460463 3 6 0 1.083186 0.000000 2.271685 4 6 0 1.083170 0.000000 -0.822148 5 1 0 -0.971924 0.000000 -0.468809 6 1 0 -0.971855 0.000000 1.918374 7 1 0 0.968244 0.000000 3.351458 8 1 0 2.103713 0.000000 1.896407 9 1 0 0.968255 0.000000 -1.901943 10 1 0 2.103549 0.000000 -0.446645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471426 0.000000 3 C 2.519435 1.339797 0.000000 4 C 1.339796 2.519376 3.093833 0.000000 5 H 1.089633 2.167914 3.425461 2.085248 0.000000 6 H 2.167922 1.089638 2.085192 3.425433 2.387183 7 H 3.494427 2.116820 1.085873 4.175187 4.284704 8 H 2.827198 2.131866 1.087339 2.903799 3.879921 9 H 2.116831 3.494404 4.175210 1.085893 2.412088 10 H 2.131694 2.826868 2.903525 1.087279 3.075553 6 7 8 9 10 6 H 0.000000 7 H 2.411994 0.000000 8 H 3.075646 1.845660 0.000000 9 H 4.284723 5.253401 3.964433 0.000000 10 H 3.879617 3.964152 2.343052 1.845748 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894388 -0.241928 0.000000 2 6 0 0.000000 0.926475 0.000000 3 6 0 1.339792 0.922542 0.000000 4 6 0 -0.540697 -1.534196 0.000000 5 1 0 -1.957840 -0.004501 0.000000 6 1 0 -0.506821 1.891069 0.000000 7 1 0 1.904820 1.849831 0.000000 8 1 0 1.922071 0.004252 0.000000 9 1 0 -1.288265 -2.321792 0.000000 10 1 0 0.497800 -1.856218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915416 5.6174127 4.4533941 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4504072778 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') 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. Keep R1 integrals in memory in canonical form, NReq= 5280184. SCF Done: E(RB+HF-LYP) = -155.985956048 A.U. after 12 cycles Convg = 0.3616D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035821 0.000000000 0.000102650 2 6 -0.000057747 0.000000000 -0.000077468 3 6 0.000213493 0.000000000 0.000126657 4 6 0.000085974 0.000000000 -0.000127589 5 1 -0.000009593 0.000000000 -0.000021969 6 1 -0.000002074 0.000000000 0.000018815 7 1 -0.000071223 0.000000000 -0.000012616 8 1 -0.000069089 0.000000000 -0.000066425 9 1 -0.000059975 0.000000000 0.000030708 10 1 0.000006055 0.000000000 0.000027238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213493 RMS 0.000065094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112494 RMS 0.000037369 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.13D+00 RLast= 6.45D-03 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01433 0.02210 0.02210 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.11331 0.16000 0.16000 Eigenvalues --- 0.16002 0.16222 0.16371 0.22031 0.24405 Eigenvalues --- 0.32956 0.33111 0.33774 0.33937 0.34053 Eigenvalues --- 0.34517 0.40357 0.58317 0.584691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45894380D-07. Quartic linear search produced a step of 0.13151. Iteration 1 RMS(Cart)= 0.00029200 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78059 -0.00001 -0.00007 0.00001 -0.00006 2.78054 R2 2.53185 0.00008 0.00008 0.00009 0.00017 2.53202 R3 2.05911 0.00002 0.00003 0.00001 0.00004 2.05915 R4 2.53185 0.00008 0.00008 0.00008 0.00017 2.53202 R5 2.05912 0.00001 0.00003 -0.00001 0.00002 2.05914 R6 2.05200 0.00000 0.00002 -0.00004 -0.00003 2.05198 R7 2.05477 -0.00005 -0.00003 -0.00014 -0.00017 2.05461 R8 2.05204 -0.00003 0.00002 -0.00013 -0.00010 2.05194 R9 2.05466 0.00002 -0.00005 0.00011 0.00006 2.05472 A1 2.22110 0.00005 -0.00017 0.00037 0.00020 2.22131 A2 2.00447 0.00000 0.00015 -0.00008 0.00007 2.00454 A3 2.05761 -0.00005 0.00002 -0.00029 -0.00028 2.05733 A4 2.22120 0.00001 -0.00014 0.00017 0.00003 2.22122 A5 2.00448 0.00000 0.00015 -0.00009 0.00006 2.00454 A6 2.05751 -0.00002 -0.00001 -0.00007 -0.00008 2.05743 A7 2.11512 -0.00006 -0.00023 -0.00021 -0.00044 2.11467 A8 2.13884 -0.00006 -0.00019 -0.00025 -0.00044 2.13840 A9 2.02923 0.00011 0.00042 0.00046 0.00088 2.03011 A10 2.11511 -0.00005 -0.00023 -0.00021 -0.00044 2.11467 A11 2.13863 0.00000 -0.00025 0.00020 -0.00004 2.13859 A12 2.02944 0.00005 0.00047 0.00001 0.00048 2.02992 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.428345D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3398 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3398 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.2598 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.8478 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8924 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.8482 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8867 -DE/DX = 0.0 ! ! A7 A(2,3,7) 121.1872 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 122.5466 -DE/DX = -0.0001 ! ! A9 A(7,3,8) 116.2662 -DE/DX = 0.0001 ! ! A10 A(1,4,9) 121.1867 -DE/DX = -0.0001 ! ! A11 A(1,4,10) 122.5347 -DE/DX = 0.0 ! ! A12 A(9,4,10) 116.2785 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016852 0.000000 -0.010963 2 6 0 0.016896 0.000000 1.460463 3 6 0 1.083186 0.000000 2.271685 4 6 0 1.083170 0.000000 -0.822148 5 1 0 -0.971924 0.000000 -0.468809 6 1 0 -0.971855 0.000000 1.918374 7 1 0 0.968244 0.000000 3.351458 8 1 0 2.103713 0.000000 1.896407 9 1 0 0.968255 0.000000 -1.901943 10 1 0 2.103549 0.000000 -0.446645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471426 0.000000 3 C 2.519435 1.339797 0.000000 4 C 1.339796 2.519376 3.093833 0.000000 5 H 1.089633 2.167914 3.425461 2.085248 0.000000 6 H 2.167922 1.089638 2.085192 3.425433 2.387183 7 H 3.494427 2.116820 1.085873 4.175187 4.284704 8 H 2.827198 2.131866 1.087339 2.903799 3.879921 9 H 2.116831 3.494404 4.175210 1.085893 2.412088 10 H 2.131694 2.826868 2.903525 1.087279 3.075553 6 7 8 9 10 6 H 0.000000 7 H 2.411994 0.000000 8 H 3.075646 1.845660 0.000000 9 H 4.284723 5.253401 3.964433 0.000000 10 H 3.879617 3.964152 2.343052 1.845748 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894388 -0.241928 0.000000 2 6 0 0.000000 0.926475 0.000000 3 6 0 1.339792 0.922542 0.000000 4 6 0 -0.540697 -1.534196 0.000000 5 1 0 -1.957840 -0.004501 0.000000 6 1 0 -0.506821 1.891069 0.000000 7 1 0 1.904820 1.849831 0.000000 8 1 0 1.922071 0.004252 0.000000 9 1 0 -1.288265 -2.321792 0.000000 10 1 0 0.497800 -1.856218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4915416 5.6174127 4.4533941 ********************************************************************** 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 -- -10.19201 -10.19170 -10.18282 -10.18281 -0.79826 Alpha occ. eigenvalues -- -0.72473 -0.61823 -0.52665 -0.48752 -0.43661 Alpha occ. eigenvalues -- -0.41614 -0.35980 -0.34780 -0.31709 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09644 0.10084 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20158 0.21004 0.30627 0.34061 Alpha virt. eigenvalues -- 0.43260 0.46724 0.52742 0.53215 0.58673 Alpha virt. eigenvalues -- 0.59540 0.62695 0.64102 0.67726 0.68963 Alpha virt. eigenvalues -- 0.69326 0.83369 0.86038 0.88101 0.89351 Alpha virt. eigenvalues -- 0.93023 0.95615 0.98676 1.05503 1.07752 Alpha virt. eigenvalues -- 1.18331 1.23830 1.34037 1.45807 1.48267 Alpha virt. eigenvalues -- 1.52121 1.65586 1.75249 1.77704 1.87987 Alpha virt. eigenvalues -- 1.96082 2.00784 2.10501 2.16320 2.21968 Alpha virt. eigenvalues -- 2.25193 2.27883 2.54173 2.55007 2.55389 Alpha virt. eigenvalues -- 2.62133 2.86574 3.07939 4.06620 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752865 0.448135 -0.038769 0.653750 0.364296 -0.043442 2 C 0.448135 4.752910 0.653731 -0.038768 -0.043444 0.364296 3 C -0.038769 0.653731 5.057257 -0.021282 0.006466 -0.057727 4 C 0.653750 -0.038768 -0.021282 5.057261 -0.057733 0.006465 5 H 0.364296 -0.043444 0.006466 -0.057733 0.612888 -0.006890 6 H -0.043442 0.364296 -0.057727 0.006465 -0.006890 0.612884 7 H 0.004446 -0.020394 0.364723 0.000081 -0.000167 -0.008379 8 H -0.012446 -0.030952 0.364822 0.005187 0.000017 0.006017 9 H -0.020396 0.004446 0.000081 0.364728 -0.008377 -0.000167 10 H -0.030954 -0.012456 0.005194 0.364820 0.006018 0.000017 7 8 9 10 1 C 0.004446 -0.012446 -0.020396 -0.030954 2 C -0.020394 -0.030952 0.004446 -0.012456 3 C 0.364723 0.364822 0.000081 0.005194 4 C 0.000081 0.005187 0.364728 0.364820 5 H -0.000167 0.000017 -0.008377 0.006018 6 H -0.008379 0.006017 -0.000167 0.000017 7 H 0.558604 -0.043130 0.000001 -0.000102 8 H -0.043130 0.566560 -0.000102 0.003283 9 H 0.000001 -0.000102 0.558582 -0.043116 10 H -0.000102 0.003283 -0.043116 0.566534 Mulliken atomic charges: 1 1 C -0.077485 2 C -0.077504 3 C -0.334496 4 C -0.334510 5 H 0.126927 6 H 0.126926 7 H 0.144316 8 H 0.140745 9 H 0.144319 10 H 0.140762 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049422 3 C -0.049435 4 C -0.049429 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 308.6368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= 0.0516 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5613 YY= -22.6338 ZZ= -27.9017 XY= -0.1331 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8043 YY= 1.7318 ZZ= -3.5361 XY= -0.1331 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2404 YYY= 0.1881 ZZZ= 0.0000 XYY= -0.0779 XXY= 0.0551 XXZ= 0.0000 XZZ= -0.1672 YZZ= 0.1280 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.5287 YYYY= -207.6440 ZZZZ= -28.9104 XXXY= -42.3646 XXXZ= 0.0000 YYYX= -39.1875 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.2347 XXZZ= -36.3470 YYZZ= -45.7765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.4328 N-N= 1.044504072778D+02 E-N=-5.693510255258D+02 KE= 1.543943835035D+02 Symmetry A' KE= 1.501632434380D+02 Symmetry A" KE= 4.231140065486D+00 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,2,D2,0 H,2,B5,1,A4,4,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,1,A7,2,D6,0 H,4,B9,1,A8,2,D7,0 Variables: B1=1.47142618 B2=1.33979734 B3=1.3397963 B4=1.08963341 B5=1.08963804 B6=1.08587328 B7=1.0873393 B8=1.08589304 B9=1.08727859 A1=127.26515953 A2=127.25980516 A3=117.8923696 A4=114.84815177 A5=121.18720945 A6=122.54656119 A7=121.18674148 A8=122.53471737 D1=0. D2=180. D3=180. D4=180. D5=0. D6=180. D7=0. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H6|PCUSER|20-Mar-2011|0||# opt b3l yp/6-31g(d) geom=connectivity||Cis butadiene optimisation 631G d||0,1| C,0.0168524166,0.,-0.0109634091|C,0.0168957667,0.,1.4604627724|C,1.083 1864287,0.,2.2716847814|C,1.0831702539,0.,-0.8221479649|H,-0.971923895 7,0.,-0.4688087693|H,-0.9718551613,0.,1.9183739753|H,0.9682444578,0.,3 .3514575043|H,2.1037125005,0.,1.8964071729|H,0.968254656,0.,-1.9019433 669|H,2.1035487941,0.,-0.4466451377||Version=IA32W-G03RevE.01|State=1- A'|HF=-155.985956|RMSD=3.616e-009|RMSF=6.509e-005|Thermal=0.|Dipole=-0 .0334365,0.,-0.0000053|PG=CS [SG(C4H6)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 23 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:38:21 2011.